!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005 Supported species : Ag H Pd random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTT (Configuration in file "config-Ag-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)) = 356.0399653105195 2^p V(r_1,...,r_N) = 356.039965310518 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 9.82039208e+00 -1.15593289e+01 -1.84705672e+00 | 9.82039208e+00 -1.15593289e+01 -1.84705672e+00 1 -1.46274141e+01 1.26381182e+01 2.64058698e+00 | -1.46274141e+01 1.26381182e+01 2.64058698e+00 2 -4.52564076e+00 -7.88046104e+00 -4.57698997e+00 | -4.52564076e+00 -7.88046104e+00 -4.57698997e+00 3 9.33266280e+00 6.80167180e+00 3.78345972e+00 | 9.33266280e+00 6.80167180e+00 3.78345972e+00 4 9.82039208e+00 -1.15593289e+01 -1.84705672e+00 | 9.82039208e+00 -1.15593289e+01 -1.84705672e+00 5 -1.46274141e+01 1.26381182e+01 2.64058698e+00 | -1.46274141e+01 1.26381182e+01 2.64058698e+00 6 -4.52564076e+00 -7.88046104e+00 -4.57698997e+00 | -4.52564076e+00 -7.88046104e+00 -4.57698997e+00 7 9.33266280e+00 6.80167180e+00 3.78345972e+00 | 9.33266280e+00 6.80167180e+00 3.78345972e+00 8 9.82039208e+00 -1.15593289e+01 -1.84705672e+00 | 9.82039208e+00 -1.15593289e+01 -1.84705672e+00 9 -1.46274141e+01 1.26381182e+01 2.64058698e+00 | -1.46274141e+01 1.26381182e+01 2.64058698e+00 10 -4.52564076e+00 -7.88046104e+00 -4.57698997e+00 | -4.52564076e+00 -7.88046104e+00 -4.57698997e+00 11 9.33266280e+00 6.80167180e+00 3.78345972e+00 | 9.33266280e+00 6.80167180e+00 3.78345972e+00 12 9.82039208e+00 -1.15593289e+01 -1.84705672e+00 | 9.82039208e+00 -1.15593289e+01 -1.84705672e+00 13 -1.46274141e+01 1.26381182e+01 2.64058698e+00 | -1.46274141e+01 1.26381182e+01 2.64058698e+00 14 -4.52564076e+00 -7.88046104e+00 -4.57698997e+00 | -4.52564076e+00 -7.88046104e+00 -4.57698997e+00 15 9.33266280e+00 6.80167180e+00 3.78345972e+00 | 9.33266280e+00 6.80167180e+00 3.78345972e+00 16 9.82039208e+00 -1.15593289e+01 -1.84705672e+00 | 9.82039208e+00 -1.15593289e+01 -1.84705672e+00 17 -1.46274141e+01 1.26381182e+01 2.64058698e+00 | -1.46274141e+01 1.26381182e+01 2.64058698e+00 18 -4.52564076e+00 -7.88046104e+00 -4.57698997e+00 | -4.52564076e+00 -7.88046104e+00 -4.57698997e+00 19 9.33266280e+00 6.80167180e+00 3.78345972e+00 | 9.33266280e+00 6.80167180e+00 3.78345972e+00 20 9.82039208e+00 -1.15593289e+01 -1.84705672e+00 | 9.82039208e+00 -1.15593289e+01 -1.84705672e+00 21 -1.46274141e+01 1.26381182e+01 2.64058698e+00 | -1.46274141e+01 1.26381182e+01 2.64058698e+00 22 -4.52564076e+00 -7.88046104e+00 -4.57698997e+00 | -4.52564076e+00 -7.88046104e+00 -4.57698997e+00 23 9.33266280e+00 6.80167180e+00 3.78345972e+00 | 9.33266280e+00 6.80167180e+00 3.78345972e+00 24 9.82039208e+00 -1.15593289e+01 -1.84705672e+00 | 9.82039208e+00 -1.15593289e+01 -1.84705672e+00 25 -1.46274141e+01 1.26381182e+01 2.64058698e+00 | -1.46274141e+01 1.26381182e+01 2.64058698e+00 26 -4.52564076e+00 -7.88046104e+00 -4.57698997e+00 | -4.52564076e+00 -7.88046104e+00 -4.57698997e+00 27 9.33266280e+00 6.80167180e+00 3.78345972e+00 | 9.33266280e+00 6.80167180e+00 3.78345972e+00 28 9.82039208e+00 -1.15593289e+01 -1.84705672e+00 | 9.82039208e+00 -1.15593289e+01 -1.84705672e+00 29 -1.46274141e+01 1.26381182e+01 2.64058698e+00 | -1.46274141e+01 1.26381182e+01 2.64058698e+00 30 -4.52564076e+00 -7.88046104e+00 -4.57698997e+00 | -4.52564076e+00 -7.88046104e+00 -4.57698997e+00 31 9.33266280e+00 6.80167180e+00 3.78345972e+00 | 9.33266280e+00 6.80167180e+00 3.78345972e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTF (Configuration in file "config-Ag-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)) = 138.26036641021886 2^p V(r_1,...,r_N) = 138.26036641021918 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.85726366e+00 1.80935265e+01 -2.57037072e+01 | 8.85726366e+00 1.80935265e+01 -2.57037072e+01 1 -1.14754111e+01 -9.06647223e+00 -2.71423302e+01 | -1.14754111e+01 -9.06647223e+00 -2.71423302e+01 2 -9.40231880e+00 -6.36165253e+00 2.20930782e+01 | -9.40231880e+00 -6.36165253e+00 2.20930782e+01 3 1.20204663e+01 -2.66540173e+00 3.07529592e+01 | 1.20204663e+01 -2.66540173e+00 3.07529592e+01 4 8.85726366e+00 1.80935265e+01 -2.57037072e+01 | 8.85726366e+00 1.80935265e+01 -2.57037072e+01 5 -1.14754111e+01 -9.06647223e+00 -2.71423302e+01 | -1.14754111e+01 -9.06647223e+00 -2.71423302e+01 6 -9.40231880e+00 -6.36165253e+00 2.20930782e+01 | -9.40231880e+00 -6.36165253e+00 2.20930782e+01 7 1.20204663e+01 -2.66540173e+00 3.07529592e+01 | 1.20204663e+01 -2.66540173e+00 3.07529592e+01 8 8.85726366e+00 1.80935265e+01 -2.57037072e+01 | 8.85726366e+00 1.80935265e+01 -2.57037072e+01 9 -1.14754111e+01 -9.06647223e+00 -2.71423302e+01 | -1.14754111e+01 -9.06647223e+00 -2.71423302e+01 10 -9.40231880e+00 -6.36165253e+00 2.20930782e+01 | -9.40231880e+00 -6.36165253e+00 2.20930782e+01 11 1.20204663e+01 -2.66540173e+00 3.07529592e+01 | 1.20204663e+01 -2.66540173e+00 3.07529592e+01 12 8.85726366e+00 1.80935265e+01 -2.57037072e+01 | 8.85726366e+00 1.80935265e+01 -2.57037072e+01 13 -1.14754111e+01 -9.06647223e+00 -2.71423302e+01 | -1.14754111e+01 -9.06647223e+00 -2.71423302e+01 14 -9.40231880e+00 -6.36165253e+00 2.20930782e+01 | -9.40231880e+00 -6.36165253e+00 2.20930782e+01 15 1.20204663e+01 -2.66540173e+00 3.07529592e+01 | 1.20204663e+01 -2.66540173e+00 3.07529592e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFT (Configuration in file "config-Ag-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)) = 141.52714322877497 2^p V(r_1,...,r_N) = 141.52714322877486 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 1.02152773e+01 -2.60909442e+01 -9.20980685e+00 | 1.02152773e+01 -2.60909442e+01 -9.20980685e+00 1 -1.40856491e+01 2.70304651e+01 -2.84495154e+00 | -1.40856491e+01 2.70304651e+01 -2.84495154e+00 2 -1.24105229e+01 -2.80845842e+01 5.93716354e+00 | -1.24105229e+01 -2.80845842e+01 5.93716354e+00 3 1.62808948e+01 2.71450633e+01 6.11759485e+00 | 1.62808948e+01 2.71450633e+01 6.11759485e+00 4 1.02152773e+01 -2.60909442e+01 -9.20980685e+00 | 1.02152773e+01 -2.60909442e+01 -9.20980685e+00 5 -1.40856491e+01 2.70304651e+01 -2.84495154e+00 | -1.40856491e+01 2.70304651e+01 -2.84495154e+00 6 -1.24105229e+01 -2.80845842e+01 5.93716354e+00 | -1.24105229e+01 -2.80845842e+01 5.93716354e+00 7 1.62808948e+01 2.71450633e+01 6.11759485e+00 | 1.62808948e+01 2.71450633e+01 6.11759485e+00 8 1.02152773e+01 -2.60909442e+01 -9.20980685e+00 | 1.02152773e+01 -2.60909442e+01 -9.20980685e+00 9 -1.40856491e+01 2.70304651e+01 -2.84495154e+00 | -1.40856491e+01 2.70304651e+01 -2.84495154e+00 10 -1.24105229e+01 -2.80845842e+01 5.93716354e+00 | -1.24105229e+01 -2.80845842e+01 5.93716354e+00 11 1.62808948e+01 2.71450633e+01 6.11759485e+00 | 1.62808948e+01 2.71450633e+01 6.11759485e+00 12 1.02152773e+01 -2.60909442e+01 -9.20980685e+00 | 1.02152773e+01 -2.60909442e+01 -9.20980685e+00 13 -1.40856491e+01 2.70304651e+01 -2.84495154e+00 | -1.40856491e+01 2.70304651e+01 -2.84495154e+00 14 -1.24105229e+01 -2.80845842e+01 5.93716354e+00 | -1.24105229e+01 -2.80845842e+01 5.93716354e+00 15 1.62808948e+01 2.71450633e+01 6.11759485e+00 | 1.62808948e+01 2.71450633e+01 6.11759485e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFF (Configuration in file "config-Ag-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)) = 47.14996673102256 2^p V(r_1,...,r_N) = 47.14996673102258 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 9.66941831e+00 -2.46852734e+01 -2.03154388e+01 | 9.66941831e+00 -2.46852734e+01 -2.03154388e+01 1 -1.09946362e+01 2.21638951e+01 -1.97902096e+01 | -1.09946362e+01 2.21638951e+01 -1.97902096e+01 2 -9.36071885e+00 -2.02069914e+01 2.08022528e+01 | -9.36071885e+00 -2.02069914e+01 2.08022528e+01 3 1.06859368e+01 2.27283697e+01 1.93033956e+01 | 1.06859368e+01 2.27283697e+01 1.93033956e+01 4 9.66941831e+00 -2.46852734e+01 -2.03154388e+01 | 9.66941831e+00 -2.46852734e+01 -2.03154388e+01 5 -1.09946362e+01 2.21638951e+01 -1.97902096e+01 | -1.09946362e+01 2.21638951e+01 -1.97902096e+01 6 -9.36071885e+00 -2.02069914e+01 2.08022528e+01 | -9.36071885e+00 -2.02069914e+01 2.08022528e+01 7 1.06859368e+01 2.27283697e+01 1.93033956e+01 | 1.06859368e+01 2.27283697e+01 1.93033956e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTT (Configuration in file "config-Ag-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)) = 138.35553538598649 2^p V(r_1,...,r_N) = 138.35553538598674 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 -2.19412943e+01 -3.43881296e+00 -4.44053769e+00 | -2.19412943e+01 -3.43881296e+00 -4.44053769e+00 1 2.24131422e+01 -9.99962290e+00 6.63601735e+00 | 2.24131422e+01 -9.99962290e+00 6.63601735e+00 2 2.54079691e+01 1.33750255e+01 -1.09061112e+01 | 2.54079691e+01 1.33750255e+01 -1.09061112e+01 3 -2.58798171e+01 6.34103323e-02 8.71063152e+00 | -2.58798171e+01 6.34103323e-02 8.71063152e+00 4 -2.19412943e+01 -3.43881296e+00 -4.44053769e+00 | -2.19412943e+01 -3.43881296e+00 -4.44053769e+00 5 2.24131422e+01 -9.99962290e+00 6.63601735e+00 | 2.24131422e+01 -9.99962290e+00 6.63601735e+00 6 2.54079691e+01 1.33750255e+01 -1.09061112e+01 | 2.54079691e+01 1.33750255e+01 -1.09061112e+01 7 -2.58798171e+01 6.34103323e-02 8.71063152e+00 | -2.58798171e+01 6.34103323e-02 8.71063152e+00 8 -2.19412943e+01 -3.43881296e+00 -4.44053769e+00 | -2.19412943e+01 -3.43881296e+00 -4.44053769e+00 9 2.24131422e+01 -9.99962290e+00 6.63601735e+00 | 2.24131422e+01 -9.99962290e+00 6.63601735e+00 10 2.54079691e+01 1.33750255e+01 -1.09061112e+01 | 2.54079691e+01 1.33750255e+01 -1.09061112e+01 11 -2.58798171e+01 6.34103323e-02 8.71063152e+00 | -2.58798171e+01 6.34103323e-02 8.71063152e+00 12 -2.19412943e+01 -3.43881296e+00 -4.44053769e+00 | -2.19412943e+01 -3.43881296e+00 -4.44053769e+00 13 2.24131422e+01 -9.99962290e+00 6.63601735e+00 | 2.24131422e+01 -9.99962290e+00 6.63601735e+00 14 2.54079691e+01 1.33750255e+01 -1.09061112e+01 | 2.54079691e+01 1.33750255e+01 -1.09061112e+01 15 -2.58798171e+01 6.34103323e-02 8.71063152e+00 | -2.58798171e+01 6.34103323e-02 8.71063152e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTF (Configuration in file "config-Ag-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)) = 58.16654093345627 2^p V(r_1,...,r_N) = 58.166540933456304 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 -2.75509484e+01 1.40588422e+00 -2.54112391e+01 | -2.75509484e+01 1.40588422e+00 -2.54112391e+01 1 2.11105046e+01 2.09711377e+00 -2.26560488e+01 | 2.11105046e+01 2.09711377e+00 -2.26560488e+01 2 2.77385637e+01 2.93039218e+00 2.50433251e+01 | 2.77385637e+01 2.93039218e+00 2.50433251e+01 3 -2.12981198e+01 -6.43339017e+00 2.30239629e+01 | -2.12981198e+01 -6.43339017e+00 2.30239629e+01 4 -2.75509484e+01 1.40588422e+00 -2.54112391e+01 | -2.75509484e+01 1.40588422e+00 -2.54112391e+01 5 2.11105046e+01 2.09711377e+00 -2.26560488e+01 | 2.11105046e+01 2.09711377e+00 -2.26560488e+01 6 2.77385637e+01 2.93039218e+00 2.50433251e+01 | 2.77385637e+01 2.93039218e+00 2.50433251e+01 7 -2.12981198e+01 -6.43339017e+00 2.30239629e+01 | -2.12981198e+01 -6.43339017e+00 2.30239629e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FFT (Configuration in file "config-Ag-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)) = 78.26527093305117 2^p V(r_1,...,r_N) = 78.26527093305116 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 -2.31132324e+01 -2.57333512e+01 1.42817057e+00 | -2.31132324e+01 -2.57333512e+01 1.42817057e+00 1 2.82879116e+01 2.68921601e+01 -1.36959994e+01 | 2.82879116e+01 2.68921601e+01 -1.36959994e+01 2 2.93594240e+01 -2.95320331e+01 6.07388653e+00 | 2.93594240e+01 -2.95320331e+01 6.07388653e+00 3 -3.45341032e+01 2.83732242e+01 6.19394230e+00 | -3.45341032e+01 2.83732242e+01 6.19394230e+00 4 -2.31132324e+01 -2.57333512e+01 1.42817057e+00 | -2.31132324e+01 -2.57333512e+01 1.42817057e+00 5 2.82879116e+01 2.68921601e+01 -1.36959994e+01 | 2.82879116e+01 2.68921601e+01 -1.36959994e+01 6 2.93594240e+01 -2.95320331e+01 6.07388653e+00 | 2.93594240e+01 -2.95320331e+01 6.07388653e+00 7 -3.45341032e+01 2.83732242e+01 6.19394230e+00 | -3.45341032e+01 2.83732242e+01 6.19394230e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = -32.36662438603754 2^p V(r_1,...,r_N) = -32.36662438603746 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 -3.56381303e-01 -4.03787444e+00 -6.23040211e-01 | -3.56381303e-01 -4.03787444e+00 -6.23040211e-01 1 -2.26598694e+00 1.77397112e+00 -8.25001551e-01 | -2.26598694e+00 1.77397112e+00 -8.25001551e-01 2 -2.27293941e+00 1.62260885e+00 -4.78010244e-01 | -2.27293941e+00 1.62260885e+00 -4.78010244e-01 3 4.89530766e+00 6.41294457e-01 1.92605201e+00 | 4.89530766e+00 6.41294457e-01 1.92605201e+00 4 -3.56381303e-01 -4.03787444e+00 -6.23040211e-01 | -3.56381303e-01 -4.03787444e+00 -6.23040211e-01 5 -2.26598694e+00 1.77397112e+00 -8.25001551e-01 | -2.26598694e+00 1.77397112e+00 -8.25001551e-01 6 -2.27293941e+00 1.62260885e+00 -4.78010244e-01 | -2.27293941e+00 1.62260885e+00 -4.78010244e-01 7 4.89530766e+00 6.41294457e-01 1.92605201e+00 | 4.89530766e+00 6.41294457e-01 1.92605201e+00 8 -3.56381303e-01 -4.03787444e+00 -6.23040211e-01 | -3.56381303e-01 -4.03787444e+00 -6.23040211e-01 9 -2.26598694e+00 1.77397112e+00 -8.25001551e-01 | -2.26598694e+00 1.77397112e+00 -8.25001551e-01 10 -2.27293941e+00 1.62260885e+00 -4.78010244e-01 | -2.27293941e+00 1.62260885e+00 -4.78010244e-01 11 4.89530766e+00 6.41294457e-01 1.92605201e+00 | 4.89530766e+00 6.41294457e-01 1.92605201e+00 12 -3.56381303e-01 -4.03787444e+00 -6.23040211e-01 | -3.56381303e-01 -4.03787444e+00 -6.23040211e-01 13 -2.26598694e+00 1.77397112e+00 -8.25001551e-01 | -2.26598694e+00 1.77397112e+00 -8.25001551e-01 14 -2.27293941e+00 1.62260885e+00 -4.78010244e-01 | -2.27293941e+00 1.62260885e+00 -4.78010244e-01 15 4.89530766e+00 6.41294457e-01 1.92605201e+00 | 4.89530766e+00 6.41294457e-01 1.92605201e+00 16 -3.56381303e-01 -4.03787444e+00 -6.23040211e-01 | -3.56381303e-01 -4.03787444e+00 -6.23040211e-01 17 -2.26598694e+00 1.77397112e+00 -8.25001551e-01 | -2.26598694e+00 1.77397112e+00 -8.25001551e-01 18 -2.27293941e+00 1.62260885e+00 -4.78010244e-01 | -2.27293941e+00 1.62260885e+00 -4.78010244e-01 19 4.89530766e+00 6.41294457e-01 1.92605201e+00 | 4.89530766e+00 6.41294457e-01 1.92605201e+00 20 -3.56381303e-01 -4.03787444e+00 -6.23040211e-01 | -3.56381303e-01 -4.03787444e+00 -6.23040211e-01 21 -2.26598694e+00 1.77397112e+00 -8.25001551e-01 | -2.26598694e+00 1.77397112e+00 -8.25001551e-01 22 -2.27293941e+00 1.62260885e+00 -4.78010244e-01 | -2.27293941e+00 1.62260885e+00 -4.78010244e-01 23 4.89530766e+00 6.41294457e-01 1.92605201e+00 | 4.89530766e+00 6.41294457e-01 1.92605201e+00 24 -3.56381303e-01 -4.03787444e+00 -6.23040211e-01 | -3.56381303e-01 -4.03787444e+00 -6.23040211e-01 25 -2.26598694e+00 1.77397112e+00 -8.25001551e-01 | -2.26598694e+00 1.77397112e+00 -8.25001551e-01 26 -2.27293941e+00 1.62260885e+00 -4.78010244e-01 | -2.27293941e+00 1.62260885e+00 -4.78010244e-01 27 4.89530766e+00 6.41294457e-01 1.92605201e+00 | 4.89530766e+00 6.41294457e-01 1.92605201e+00 28 -3.56381303e-01 -4.03787444e+00 -6.23040211e-01 | -3.56381303e-01 -4.03787444e+00 -6.23040211e-01 29 -2.26598694e+00 1.77397112e+00 -8.25001551e-01 | -2.26598694e+00 1.77397112e+00 -8.25001551e-01 30 -2.27293941e+00 1.62260885e+00 -4.78010244e-01 | -2.27293941e+00 1.62260885e+00 -4.78010244e-01 31 4.89530766e+00 6.41294457e-01 1.92605201e+00 | 4.89530766e+00 6.41294457e-01 1.92605201e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-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)) = 10.80419684054791 2^p V(r_1,...,r_N) = 10.804196840547908 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 -5.49337735e+00 1.23450379e+01 -1.43332421e+01 | -5.49337735e+00 1.23450379e+01 -1.43332421e+01 1 5.25024599e+00 -4.66209508e+00 -5.14878590e+00 | 5.25024599e+00 -4.66209508e+00 -5.14878590e+00 2 6.83120925e+00 5.52768384e+00 6.17611284e+00 | 6.83120925e+00 5.52768384e+00 6.17611284e+00 3 -6.58807789e+00 -1.32106267e+01 1.33059151e+01 | -6.58807789e+00 -1.32106267e+01 1.33059151e+01 4 -5.49337735e+00 1.23450379e+01 -1.43332421e+01 | -5.49337735e+00 1.23450379e+01 -1.43332421e+01 5 5.25024599e+00 -4.66209508e+00 -5.14878590e+00 | 5.25024599e+00 -4.66209508e+00 -5.14878590e+00 6 6.83120925e+00 5.52768384e+00 6.17611284e+00 | 6.83120925e+00 5.52768384e+00 6.17611284e+00 7 -6.58807789e+00 -1.32106267e+01 1.33059151e+01 | -6.58807789e+00 -1.32106267e+01 1.33059151e+01 8 -5.49337735e+00 1.23450379e+01 -1.43332421e+01 | -5.49337735e+00 1.23450379e+01 -1.43332421e+01 9 5.25024599e+00 -4.66209508e+00 -5.14878590e+00 | 5.25024599e+00 -4.66209508e+00 -5.14878590e+00 10 6.83120925e+00 5.52768384e+00 6.17611284e+00 | 6.83120925e+00 5.52768384e+00 6.17611284e+00 11 -6.58807789e+00 -1.32106267e+01 1.33059151e+01 | -6.58807789e+00 -1.32106267e+01 1.33059151e+01 12 -5.49337735e+00 1.23450379e+01 -1.43332421e+01 | -5.49337735e+00 1.23450379e+01 -1.43332421e+01 13 5.25024599e+00 -4.66209508e+00 -5.14878590e+00 | 5.25024599e+00 -4.66209508e+00 -5.14878590e+00 14 6.83120925e+00 5.52768384e+00 6.17611284e+00 | 6.83120925e+00 5.52768384e+00 6.17611284e+00 15 -6.58807789e+00 -1.32106267e+01 1.33059151e+01 | -6.58807789e+00 -1.32106267e+01 1.33059151e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-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)) = 2.4552370721699814 2^p V(r_1,...,r_N) = 2.4552370721700014 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 -4.64369295e+00 -4.04134571e+00 -3.81888006e+00 | -4.64369295e+00 -4.04134571e+00 -3.81888006e+00 1 -2.67275286e-01 8.08451111e+00 -8.60333959e+00 | -2.67275286e-01 8.08451111e+00 -8.60333959e+00 2 4.01713808e+00 -8.72922522e+00 8.23176103e+00 | 4.01713808e+00 -8.72922522e+00 8.23176103e+00 3 8.93830156e-01 4.68605982e+00 4.19045863e+00 | 8.93830156e-01 4.68605982e+00 4.19045863e+00 4 -4.64369295e+00 -4.04134571e+00 -3.81888006e+00 | -4.64369295e+00 -4.04134571e+00 -3.81888006e+00 5 -2.67275286e-01 8.08451111e+00 -8.60333959e+00 | -2.67275286e-01 8.08451111e+00 -8.60333959e+00 6 4.01713808e+00 -8.72922522e+00 8.23176103e+00 | 4.01713808e+00 -8.72922522e+00 8.23176103e+00 7 8.93830156e-01 4.68605982e+00 4.19045863e+00 | 8.93830156e-01 4.68605982e+00 4.19045863e+00 8 -4.64369295e+00 -4.04134571e+00 -3.81888006e+00 | -4.64369295e+00 -4.04134571e+00 -3.81888006e+00 9 -2.67275286e-01 8.08451111e+00 -8.60333959e+00 | -2.67275286e-01 8.08451111e+00 -8.60333959e+00 10 4.01713808e+00 -8.72922522e+00 8.23176103e+00 | 4.01713808e+00 -8.72922522e+00 8.23176103e+00 11 8.93830156e-01 4.68605982e+00 4.19045863e+00 | 8.93830156e-01 4.68605982e+00 4.19045863e+00 12 -4.64369295e+00 -4.04134571e+00 -3.81888006e+00 | -4.64369295e+00 -4.04134571e+00 -3.81888006e+00 13 -2.67275286e-01 8.08451111e+00 -8.60333959e+00 | -2.67275286e-01 8.08451111e+00 -8.60333959e+00 14 4.01713808e+00 -8.72922522e+00 8.23176103e+00 | 4.01713808e+00 -8.72922522e+00 8.23176103e+00 15 8.93830156e-01 4.68605982e+00 4.19045863e+00 | 8.93830156e-01 4.68605982e+00 4.19045863e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-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)) = 0.6969529165749533 2^p V(r_1,...,r_N) = 0.6969529165749554 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 -5.80746375e-01 -3.32859421e+00 -4.07602005e+00 | -5.80746375e-01 -3.32859421e+00 -4.07602005e+00 1 -2.87178383e-01 1.41335432e+00 -1.56071943e+00 | -2.87178383e-01 1.41335432e+00 -1.56071943e+00 2 -4.05983053e+00 -5.76878451e+00 3.00442073e+00 | -4.05983053e+00 -5.76878451e+00 3.00442073e+00 3 4.92775529e+00 7.68402439e+00 2.63231875e+00 | 4.92775529e+00 7.68402439e+00 2.63231875e+00 4 -5.80746375e-01 -3.32859421e+00 -4.07602005e+00 | -5.80746375e-01 -3.32859421e+00 -4.07602005e+00 5 -2.87178383e-01 1.41335432e+00 -1.56071943e+00 | -2.87178383e-01 1.41335432e+00 -1.56071943e+00 6 -4.05983053e+00 -5.76878451e+00 3.00442073e+00 | -4.05983053e+00 -5.76878451e+00 3.00442073e+00 7 4.92775529e+00 7.68402439e+00 2.63231875e+00 | 4.92775529e+00 7.68402439e+00 2.63231875e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = 24.700220397040617 2^p V(r_1,...,r_N) = 24.700220397040653 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 -1.34888923e+01 -2.67219077e+00 1.16759414e+01 | -1.34888923e+01 -2.67219077e+00 1.16759414e+01 1 8.00961568e+00 6.10084056e+00 1.15873999e-02 | 8.00961568e+00 6.10084056e+00 1.15873999e-02 2 1.45937728e+01 -4.38916027e+00 -8.60728290e+00 | 1.45937728e+01 -4.38916027e+00 -8.60728290e+00 3 -9.11449613e+00 9.60510476e-01 -3.08024589e+00 | -9.11449613e+00 9.60510476e-01 -3.08024589e+00 4 -1.34888923e+01 -2.67219077e+00 1.16759414e+01 | -1.34888923e+01 -2.67219077e+00 1.16759414e+01 5 8.00961568e+00 6.10084056e+00 1.15873999e-02 | 8.00961568e+00 6.10084056e+00 1.15873999e-02 6 1.45937728e+01 -4.38916027e+00 -8.60728290e+00 | 1.45937728e+01 -4.38916027e+00 -8.60728290e+00 7 -9.11449613e+00 9.60510476e-01 -3.08024589e+00 | -9.11449613e+00 9.60510476e-01 -3.08024589e+00 8 -1.34888923e+01 -2.67219077e+00 1.16759414e+01 | -1.34888923e+01 -2.67219077e+00 1.16759414e+01 9 8.00961568e+00 6.10084056e+00 1.15873999e-02 | 8.00961568e+00 6.10084056e+00 1.15873999e-02 10 1.45937728e+01 -4.38916027e+00 -8.60728290e+00 | 1.45937728e+01 -4.38916027e+00 -8.60728290e+00 11 -9.11449613e+00 9.60510476e-01 -3.08024589e+00 | -9.11449613e+00 9.60510476e-01 -3.08024589e+00 12 -1.34888923e+01 -2.67219077e+00 1.16759414e+01 | -1.34888923e+01 -2.67219077e+00 1.16759414e+01 13 8.00961568e+00 6.10084056e+00 1.15873999e-02 | 8.00961568e+00 6.10084056e+00 1.15873999e-02 14 1.45937728e+01 -4.38916027e+00 -8.60728290e+00 | 1.45937728e+01 -4.38916027e+00 -8.60728290e+00 15 -9.11449613e+00 9.60510476e-01 -3.08024589e+00 | -9.11449613e+00 9.60510476e-01 -3.08024589e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.336707278404808 2^p V(r_1,...,r_N) = 4.336707278404804 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 -9.38173728e+00 1.55772943e+00 -6.41203575e+00 | -9.38173728e+00 1.55772943e+00 -6.41203575e+00 1 3.25622509e+00 -3.78032979e+00 -6.22035148e+00 | 3.25622509e+00 -3.78032979e+00 -6.22035148e+00 2 9.38161467e+00 3.94127838e+00 8.72296520e+00 | 9.38161467e+00 3.94127838e+00 8.72296520e+00 3 -3.25610248e+00 -1.71867802e+00 3.90942203e+00 | -3.25610248e+00 -1.71867802e+00 3.90942203e+00 4 -9.38173728e+00 1.55772943e+00 -6.41203575e+00 | -9.38173728e+00 1.55772943e+00 -6.41203575e+00 5 3.25622509e+00 -3.78032979e+00 -6.22035148e+00 | 3.25622509e+00 -3.78032979e+00 -6.22035148e+00 6 9.38161467e+00 3.94127838e+00 8.72296520e+00 | 9.38161467e+00 3.94127838e+00 8.72296520e+00 7 -3.25610248e+00 -1.71867802e+00 3.90942203e+00 | -3.25610248e+00 -1.71867802e+00 3.90942203e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-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)) = 3.9065681890682353 2^p V(r_1,...,r_N) = 3.9065681890682336 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 -6.39088398e+00 -8.69341526e+00 -1.83978570e+00 | -6.39088398e+00 -8.69341526e+00 -1.83978570e+00 1 5.97546579e+00 8.23354665e+00 -2.92717290e+00 | 5.97546579e+00 8.23354665e+00 -2.92717290e+00 2 3.23511152e+00 -4.47802279e+00 4.04142486e+00 | 3.23511152e+00 -4.47802279e+00 4.04142486e+00 3 -2.81969333e+00 4.93789140e+00 7.25533740e-01 | -2.81969333e+00 4.93789140e+00 7.25533740e-01 4 -6.39088398e+00 -8.69341526e+00 -1.83978570e+00 | -6.39088398e+00 -8.69341526e+00 -1.83978570e+00 5 5.97546579e+00 8.23354665e+00 -2.92717290e+00 | 5.97546579e+00 8.23354665e+00 -2.92717290e+00 6 3.23511152e+00 -4.47802279e+00 4.04142486e+00 | 3.23511152e+00 -4.47802279e+00 4.04142486e+00 7 -2.81969333e+00 4.93789140e+00 7.25533740e-01 | -2.81969333e+00 4.93789140e+00 7.25533740e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-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)) = 306.0782422200295 2^p V(r_1,...,r_N) = 306.07824222002364 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 -7.09724872e+00 -5.47086979e+00 -7.08857939e+00 | -7.09724872e+00 -5.47086979e+00 -7.08857939e+00 1 9.26866357e+00 3.86499223e+00 -6.59217237e+00 | 9.26866357e+00 3.86499223e+00 -6.59217237e+00 2 6.18022706e+00 -6.24469999e+00 1.01181716e+01 | 6.18022706e+00 -6.24469999e+00 1.01181716e+01 3 -8.35164191e+00 7.85057754e+00 3.56258016e+00 | -8.35164191e+00 7.85057754e+00 3.56258016e+00 4 -7.09724872e+00 -5.47086979e+00 -7.08857939e+00 | -7.09724872e+00 -5.47086979e+00 -7.08857939e+00 5 9.26866357e+00 3.86499223e+00 -6.59217237e+00 | 9.26866357e+00 3.86499223e+00 -6.59217237e+00 6 6.18022706e+00 -6.24469999e+00 1.01181716e+01 | 6.18022706e+00 -6.24469999e+00 1.01181716e+01 7 -8.35164191e+00 7.85057754e+00 3.56258016e+00 | -8.35164191e+00 7.85057754e+00 3.56258016e+00 8 -7.09724872e+00 -5.47086979e+00 -7.08857939e+00 | -7.09724872e+00 -5.47086979e+00 -7.08857939e+00 9 9.26866357e+00 3.86499223e+00 -6.59217237e+00 | 9.26866357e+00 3.86499223e+00 -6.59217237e+00 10 6.18022706e+00 -6.24469999e+00 1.01181716e+01 | 6.18022706e+00 -6.24469999e+00 1.01181716e+01 11 -8.35164191e+00 7.85057754e+00 3.56258016e+00 | -8.35164191e+00 7.85057754e+00 3.56258016e+00 12 -7.09724872e+00 -5.47086979e+00 -7.08857939e+00 | -7.09724872e+00 -5.47086979e+00 -7.08857939e+00 13 9.26866357e+00 3.86499223e+00 -6.59217237e+00 | 9.26866357e+00 3.86499223e+00 -6.59217237e+00 14 6.18022706e+00 -6.24469999e+00 1.01181716e+01 | 6.18022706e+00 -6.24469999e+00 1.01181716e+01 15 -8.35164191e+00 7.85057754e+00 3.56258016e+00 | -8.35164191e+00 7.85057754e+00 3.56258016e+00 16 -7.09724872e+00 -5.47086979e+00 -7.08857939e+00 | -7.09724872e+00 -5.47086979e+00 -7.08857939e+00 17 9.26866357e+00 3.86499223e+00 -6.59217237e+00 | 9.26866357e+00 3.86499223e+00 -6.59217237e+00 18 6.18022706e+00 -6.24469999e+00 1.01181716e+01 | 6.18022706e+00 -6.24469999e+00 1.01181716e+01 19 -8.35164191e+00 7.85057754e+00 3.56258016e+00 | -8.35164191e+00 7.85057754e+00 3.56258016e+00 20 -7.09724872e+00 -5.47086979e+00 -7.08857939e+00 | -7.09724872e+00 -5.47086979e+00 -7.08857939e+00 21 9.26866357e+00 3.86499223e+00 -6.59217237e+00 | 9.26866357e+00 3.86499223e+00 -6.59217237e+00 22 6.18022706e+00 -6.24469999e+00 1.01181716e+01 | 6.18022706e+00 -6.24469999e+00 1.01181716e+01 23 -8.35164191e+00 7.85057754e+00 3.56258016e+00 | -8.35164191e+00 7.85057754e+00 3.56258016e+00 24 -7.09724872e+00 -5.47086979e+00 -7.08857939e+00 | -7.09724872e+00 -5.47086979e+00 -7.08857939e+00 25 9.26866357e+00 3.86499223e+00 -6.59217237e+00 | 9.26866357e+00 3.86499223e+00 -6.59217237e+00 26 6.18022706e+00 -6.24469999e+00 1.01181716e+01 | 6.18022706e+00 -6.24469999e+00 1.01181716e+01 27 -8.35164191e+00 7.85057754e+00 3.56258016e+00 | -8.35164191e+00 7.85057754e+00 3.56258016e+00 28 -7.09724872e+00 -5.47086979e+00 -7.08857939e+00 | -7.09724872e+00 -5.47086979e+00 -7.08857939e+00 29 9.26866357e+00 3.86499223e+00 -6.59217237e+00 | 9.26866357e+00 3.86499223e+00 -6.59217237e+00 30 6.18022706e+00 -6.24469999e+00 1.01181716e+01 | 6.18022706e+00 -6.24469999e+00 1.01181716e+01 31 -8.35164191e+00 7.85057754e+00 3.56258016e+00 | -8.35164191e+00 7.85057754e+00 3.56258016e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-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)) = 60.721033935080634 2^p V(r_1,...,r_N) = 60.72103393508055 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 2.88785056e+00 6.88138996e-01 -2.01594998e+01 | 2.88785056e+00 6.88138996e-01 -2.01594998e+01 1 -4.19770571e+00 1.20261669e+00 -1.67101607e+01 | -4.19770571e+00 1.20261669e+00 -1.67101607e+01 2 4.81060383e+00 5.00178052e-01 1.66448644e+01 | 4.81060383e+00 5.00178052e-01 1.66448644e+01 3 -3.50074868e+00 -2.39093374e+00 2.02247961e+01 | -3.50074868e+00 -2.39093374e+00 2.02247961e+01 4 2.88785056e+00 6.88138996e-01 -2.01594998e+01 | 2.88785056e+00 6.88138996e-01 -2.01594998e+01 5 -4.19770571e+00 1.20261669e+00 -1.67101607e+01 | -4.19770571e+00 1.20261669e+00 -1.67101607e+01 6 4.81060383e+00 5.00178052e-01 1.66448644e+01 | 4.81060383e+00 5.00178052e-01 1.66448644e+01 7 -3.50074868e+00 -2.39093374e+00 2.02247961e+01 | -3.50074868e+00 -2.39093374e+00 2.02247961e+01 8 2.88785056e+00 6.88138996e-01 -2.01594998e+01 | 2.88785056e+00 6.88138996e-01 -2.01594998e+01 9 -4.19770571e+00 1.20261669e+00 -1.67101607e+01 | -4.19770571e+00 1.20261669e+00 -1.67101607e+01 10 4.81060383e+00 5.00178052e-01 1.66448644e+01 | 4.81060383e+00 5.00178052e-01 1.66448644e+01 11 -3.50074868e+00 -2.39093374e+00 2.02247961e+01 | -3.50074868e+00 -2.39093374e+00 2.02247961e+01 12 2.88785056e+00 6.88138996e-01 -2.01594998e+01 | 2.88785056e+00 6.88138996e-01 -2.01594998e+01 13 -4.19770571e+00 1.20261669e+00 -1.67101607e+01 | -4.19770571e+00 1.20261669e+00 -1.67101607e+01 14 4.81060383e+00 5.00178052e-01 1.66448644e+01 | 4.81060383e+00 5.00178052e-01 1.66448644e+01 15 -3.50074868e+00 -2.39093374e+00 2.02247961e+01 | -3.50074868e+00 -2.39093374e+00 2.02247961e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-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)) = 30.54801308707099 2^p V(r_1,...,r_N) = 30.548013087070963 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 -1.10900410e+00 -1.68000860e+01 -2.09086376e+00 | -1.10900410e+00 -1.68000860e+01 -2.09086376e+00 1 6.32593036e+00 1.63181363e+01 -3.35252647e+00 | 6.32593036e+00 1.63181363e+01 -3.35252647e+00 2 -7.25216453e-01 -1.56667203e+01 2.01160387e+00 | -7.25216453e-01 -1.56667203e+01 2.01160387e+00 3 -4.49170980e+00 1.61486701e+01 3.43178635e+00 | -4.49170980e+00 1.61486701e+01 3.43178635e+00 4 -1.10900410e+00 -1.68000860e+01 -2.09086376e+00 | -1.10900410e+00 -1.68000860e+01 -2.09086376e+00 5 6.32593036e+00 1.63181363e+01 -3.35252647e+00 | 6.32593036e+00 1.63181363e+01 -3.35252647e+00 6 -7.25216453e-01 -1.56667203e+01 2.01160387e+00 | -7.25216453e-01 -1.56667203e+01 2.01160387e+00 7 -4.49170980e+00 1.61486701e+01 3.43178635e+00 | -4.49170980e+00 1.61486701e+01 3.43178635e+00 8 -1.10900410e+00 -1.68000860e+01 -2.09086376e+00 | -1.10900410e+00 -1.68000860e+01 -2.09086376e+00 9 6.32593036e+00 1.63181363e+01 -3.35252647e+00 | 6.32593036e+00 1.63181363e+01 -3.35252647e+00 10 -7.25216453e-01 -1.56667203e+01 2.01160387e+00 | -7.25216453e-01 -1.56667203e+01 2.01160387e+00 11 -4.49170980e+00 1.61486701e+01 3.43178635e+00 | -4.49170980e+00 1.61486701e+01 3.43178635e+00 12 -1.10900410e+00 -1.68000860e+01 -2.09086376e+00 | -1.10900410e+00 -1.68000860e+01 -2.09086376e+00 13 6.32593036e+00 1.63181363e+01 -3.35252647e+00 | 6.32593036e+00 1.63181363e+01 -3.35252647e+00 14 -7.25216453e-01 -1.56667203e+01 2.01160387e+00 | -7.25216453e-01 -1.56667203e+01 2.01160387e+00 15 -4.49170980e+00 1.61486701e+01 3.43178635e+00 | -4.49170980e+00 1.61486701e+01 3.43178635e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-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)) = -3.3129276380805144 2^p V(r_1,...,r_N) = -3.312927638080522 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 -1.27854229e+00 -6.20303430e+00 -8.00038242e+00 | -1.27854229e+00 -6.20303430e+00 -8.00038242e+00 1 9.42753246e-01 8.41123376e+00 -7.26599294e+00 | 9.42753246e-01 8.41123376e+00 -7.26599294e+00 2 1.62449662e+00 -9.61278655e+00 7.32605851e+00 | 1.62449662e+00 -9.61278655e+00 7.32605851e+00 3 -1.28870757e+00 7.40458708e+00 7.94031684e+00 | -1.28870757e+00 7.40458708e+00 7.94031684e+00 4 -1.27854229e+00 -6.20303430e+00 -8.00038242e+00 | -1.27854229e+00 -6.20303430e+00 -8.00038242e+00 5 9.42753246e-01 8.41123376e+00 -7.26599294e+00 | 9.42753246e-01 8.41123376e+00 -7.26599294e+00 6 1.62449662e+00 -9.61278655e+00 7.32605851e+00 | 1.62449662e+00 -9.61278655e+00 7.32605851e+00 7 -1.28870757e+00 7.40458708e+00 7.94031684e+00 | -1.28870757e+00 7.40458708e+00 7.94031684e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-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)) = 54.31940357324494 2^p V(r_1,...,r_N) = 54.319403573244955 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 -1.77727189e+01 5.44166649e+00 2.74047424e+00 | -1.77727189e+01 5.44166649e+00 2.74047424e+00 1 2.06063504e+01 -4.09387979e+00 2.15469480e+00 | 2.06063504e+01 -4.09387979e+00 2.15469480e+00 2 1.61853059e+01 4.55438308e+00 -2.07336404e+00 | 1.61853059e+01 4.55438308e+00 -2.07336404e+00 3 -1.90189375e+01 -5.90216978e+00 -2.82180501e+00 | -1.90189375e+01 -5.90216978e+00 -2.82180501e+00 4 -1.77727189e+01 5.44166649e+00 2.74047424e+00 | -1.77727189e+01 5.44166649e+00 2.74047424e+00 5 2.06063504e+01 -4.09387979e+00 2.15469480e+00 | 2.06063504e+01 -4.09387979e+00 2.15469480e+00 6 1.61853059e+01 4.55438308e+00 -2.07336404e+00 | 1.61853059e+01 4.55438308e+00 -2.07336404e+00 7 -1.90189375e+01 -5.90216978e+00 -2.82180501e+00 | -1.90189375e+01 -5.90216978e+00 -2.82180501e+00 8 -1.77727189e+01 5.44166649e+00 2.74047424e+00 | -1.77727189e+01 5.44166649e+00 2.74047424e+00 9 2.06063504e+01 -4.09387979e+00 2.15469480e+00 | 2.06063504e+01 -4.09387979e+00 2.15469480e+00 10 1.61853059e+01 4.55438308e+00 -2.07336404e+00 | 1.61853059e+01 4.55438308e+00 -2.07336404e+00 11 -1.90189375e+01 -5.90216978e+00 -2.82180501e+00 | -1.90189375e+01 -5.90216978e+00 -2.82180501e+00 12 -1.77727189e+01 5.44166649e+00 2.74047424e+00 | -1.77727189e+01 5.44166649e+00 2.74047424e+00 13 2.06063504e+01 -4.09387979e+00 2.15469480e+00 | 2.06063504e+01 -4.09387979e+00 2.15469480e+00 14 1.61853059e+01 4.55438308e+00 -2.07336404e+00 | 1.61853059e+01 4.55438308e+00 -2.07336404e+00 15 -1.90189375e+01 -5.90216978e+00 -2.82180501e+00 | -1.90189375e+01 -5.90216978e+00 -2.82180501e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-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)) = 28.506555026314416 2^p V(r_1,...,r_N) = 28.506555026314448 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 -1.49823597e+01 -1.88529635e+00 -1.26777093e+01 | -1.49823597e+01 -1.88529635e+00 -1.26777093e+01 1 1.48538501e+01 1.24648119e+00 -1.37701227e+01 | 1.48538501e+01 1.24648119e+00 -1.37701227e+01 2 1.45615232e+01 -1.11440712e+00 1.31110496e+01 | 1.45615232e+01 -1.11440712e+00 1.31110496e+01 3 -1.44330135e+01 1.75322228e+00 1.33367824e+01 | -1.44330135e+01 1.75322228e+00 1.33367824e+01 4 -1.49823597e+01 -1.88529635e+00 -1.26777093e+01 | -1.49823597e+01 -1.88529635e+00 -1.26777093e+01 5 1.48538501e+01 1.24648119e+00 -1.37701227e+01 | 1.48538501e+01 1.24648119e+00 -1.37701227e+01 6 1.45615232e+01 -1.11440712e+00 1.31110496e+01 | 1.45615232e+01 -1.11440712e+00 1.31110496e+01 7 -1.44330135e+01 1.75322228e+00 1.33367824e+01 | -1.44330135e+01 1.75322228e+00 1.33367824e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-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)) = 6.823137554897291 2^p V(r_1,...,r_N) = 6.823137554897292 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 -1.13931312e+01 -9.17344073e+00 3.77978705e+00 | -1.13931312e+01 -9.17344073e+00 3.77978705e+00 1 1.07587003e+01 8.73668067e+00 2.16299952e+00 | 1.07587003e+01 8.73668067e+00 2.16299952e+00 2 1.03722757e+01 -1.20340996e+01 -2.67074117e+00 | 1.03722757e+01 -1.20340996e+01 -2.67074117e+00 3 -9.73784471e+00 1.24708597e+01 -3.27204541e+00 | -9.73784471e+00 1.24708597e+01 -3.27204541e+00 4 -1.13931312e+01 -9.17344073e+00 3.77978705e+00 | -1.13931312e+01 -9.17344073e+00 3.77978705e+00 5 1.07587003e+01 8.73668067e+00 2.16299952e+00 | 1.07587003e+01 8.73668067e+00 2.16299952e+00 6 1.03722757e+01 -1.20340996e+01 -2.67074117e+00 | 1.03722757e+01 -1.20340996e+01 -2.67074117e+00 7 -9.73784471e+00 1.24708597e+01 -3.27204541e+00 | -9.73784471e+00 1.24708597e+01 -3.27204541e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag H Pd, PBC = TTT (Configuration in file "config-AgHPd-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)) = 153.40945233962805 2^p V(r_1,...,r_N) = 153.4094523396288 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 -1.52631244e+00 1.16329278e+01 -5.78030918e+00 | -1.52631244e+00 1.16329278e+01 -5.78030918e+00 1 1.50709229e-01 -2.20947691e+01 -5.53707906e+00 | 1.50709229e-01 -2.20947691e+01 -5.53707906e+00 2 2.56532786e+00 1.34508388e+01 1.00116155e+01 | 2.56532786e+00 1.34508388e+01 1.00116155e+01 3 -1.18972465e+00 -2.98899749e+00 1.30577277e+00 | -1.18972465e+00 -2.98899749e+00 1.30577277e+00 4 -1.52631244e+00 1.16329278e+01 -5.78030918e+00 | -1.52631244e+00 1.16329278e+01 -5.78030918e+00 5 1.50709229e-01 -2.20947691e+01 -5.53707906e+00 | 1.50709229e-01 -2.20947691e+01 -5.53707906e+00 6 2.56532786e+00 1.34508388e+01 1.00116155e+01 | 2.56532786e+00 1.34508388e+01 1.00116155e+01 7 -1.18972465e+00 -2.98899749e+00 1.30577277e+00 | -1.18972465e+00 -2.98899749e+00 1.30577277e+00 8 -1.52631244e+00 1.16329278e+01 -5.78030918e+00 | -1.52631244e+00 1.16329278e+01 -5.78030918e+00 9 1.50709229e-01 -2.20947691e+01 -5.53707906e+00 | 1.50709229e-01 -2.20947691e+01 -5.53707906e+00 10 2.56532786e+00 1.34508388e+01 1.00116155e+01 | 2.56532786e+00 1.34508388e+01 1.00116155e+01 11 -1.18972465e+00 -2.98899749e+00 1.30577277e+00 | -1.18972465e+00 -2.98899749e+00 1.30577277e+00 12 -1.52631244e+00 1.16329278e+01 -5.78030918e+00 | -1.52631244e+00 1.16329278e+01 -5.78030918e+00 13 1.50709229e-01 -2.20947691e+01 -5.53707906e+00 | 1.50709229e-01 -2.20947691e+01 -5.53707906e+00 14 2.56532786e+00 1.34508388e+01 1.00116155e+01 | 2.56532786e+00 1.34508388e+01 1.00116155e+01 15 -1.18972465e+00 -2.98899749e+00 1.30577277e+00 | -1.18972465e+00 -2.98899749e+00 1.30577277e+00 16 -1.52631244e+00 1.16329278e+01 -5.78030918e+00 | -1.52631244e+00 1.16329278e+01 -5.78030918e+00 17 1.50709229e-01 -2.20947691e+01 -5.53707906e+00 | 1.50709229e-01 -2.20947691e+01 -5.53707906e+00 18 2.56532786e+00 1.34508388e+01 1.00116155e+01 | 2.56532786e+00 1.34508388e+01 1.00116155e+01 19 -1.18972465e+00 -2.98899749e+00 1.30577277e+00 | -1.18972465e+00 -2.98899749e+00 1.30577277e+00 20 -1.52631244e+00 1.16329278e+01 -5.78030918e+00 | -1.52631244e+00 1.16329278e+01 -5.78030918e+00 21 1.50709229e-01 -2.20947691e+01 -5.53707906e+00 | 1.50709229e-01 -2.20947691e+01 -5.53707906e+00 22 2.56532786e+00 1.34508388e+01 1.00116155e+01 | 2.56532786e+00 1.34508388e+01 1.00116155e+01 23 -1.18972465e+00 -2.98899749e+00 1.30577277e+00 | -1.18972465e+00 -2.98899749e+00 1.30577277e+00 24 -1.52631244e+00 1.16329278e+01 -5.78030918e+00 | -1.52631244e+00 1.16329278e+01 -5.78030918e+00 25 1.50709229e-01 -2.20947691e+01 -5.53707906e+00 | 1.50709229e-01 -2.20947691e+01 -5.53707906e+00 26 2.56532786e+00 1.34508388e+01 1.00116155e+01 | 2.56532786e+00 1.34508388e+01 1.00116155e+01 27 -1.18972465e+00 -2.98899749e+00 1.30577277e+00 | -1.18972465e+00 -2.98899749e+00 1.30577277e+00 28 -1.52631244e+00 1.16329278e+01 -5.78030918e+00 | -1.52631244e+00 1.16329278e+01 -5.78030918e+00 29 1.50709229e-01 -2.20947691e+01 -5.53707906e+00 | 1.50709229e-01 -2.20947691e+01 -5.53707906e+00 30 2.56532786e+00 1.34508388e+01 1.00116155e+01 | 2.56532786e+00 1.34508388e+01 1.00116155e+01 31 -1.18972465e+00 -2.98899749e+00 1.30577277e+00 | -1.18972465e+00 -2.98899749e+00 1.30577277e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag H Pd, PBC = TTF (Configuration in file "config-AgHPd-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)) = 15.452378965769512 2^p V(r_1,...,r_N) = 15.452378965769533 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 -3.70848252e+00 -2.29746045e+00 -1.06628312e+01 | -3.70848252e+00 -2.29746045e+00 -1.06628312e+01 1 8.44067593e+00 2.54658022e+00 -1.10187886e+01 | 8.44067593e+00 2.54658022e+00 -1.10187886e+01 2 5.53148031e-01 -1.12536840e+00 2.57909063e+00 | 5.53148031e-01 -1.12536840e+00 2.57909063e+00 3 -5.28534144e+00 8.76248640e-01 1.91025291e+01 | -5.28534144e+00 8.76248640e-01 1.91025291e+01 4 -3.70848252e+00 -2.29746045e+00 -1.06628312e+01 | -3.70848252e+00 -2.29746045e+00 -1.06628312e+01 5 8.44067593e+00 2.54658022e+00 -1.10187886e+01 | 8.44067593e+00 2.54658022e+00 -1.10187886e+01 6 5.53148031e-01 -1.12536840e+00 2.57909063e+00 | 5.53148031e-01 -1.12536840e+00 2.57909063e+00 7 -5.28534144e+00 8.76248640e-01 1.91025291e+01 | -5.28534144e+00 8.76248640e-01 1.91025291e+01 8 -3.70848252e+00 -2.29746045e+00 -1.06628312e+01 | -3.70848252e+00 -2.29746045e+00 -1.06628312e+01 9 8.44067593e+00 2.54658022e+00 -1.10187886e+01 | 8.44067593e+00 2.54658022e+00 -1.10187886e+01 10 5.53148031e-01 -1.12536840e+00 2.57909063e+00 | 5.53148031e-01 -1.12536840e+00 2.57909063e+00 11 -5.28534144e+00 8.76248640e-01 1.91025291e+01 | -5.28534144e+00 8.76248640e-01 1.91025291e+01 12 -3.70848252e+00 -2.29746045e+00 -1.06628312e+01 | -3.70848252e+00 -2.29746045e+00 -1.06628312e+01 13 8.44067593e+00 2.54658022e+00 -1.10187886e+01 | 8.44067593e+00 2.54658022e+00 -1.10187886e+01 14 5.53148031e-01 -1.12536840e+00 2.57909063e+00 | 5.53148031e-01 -1.12536840e+00 2.57909063e+00 15 -5.28534144e+00 8.76248640e-01 1.91025291e+01 | -5.28534144e+00 8.76248640e-01 1.91025291e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag H Pd, PBC = TFT (Configuration in file "config-AgHPd-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)) = 48.35822494155649 2^p V(r_1,...,r_N) = 48.35822494155643 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.49225578e+00 -3.23185314e+01 -4.32961409e+00 | -8.49225578e+00 -3.23185314e+01 -4.32961409e+00 1 1.07241827e+01 1.64298236e+01 -8.32066167e+00 | 1.07241827e+01 1.64298236e+01 -8.32066167e+00 2 3.92383614e+00 -1.87360789e+00 3.72345178e+00 | 3.92383614e+00 -1.87360789e+00 3.72345178e+00 3 -6.15576307e+00 1.77623157e+01 8.92682398e+00 | -6.15576307e+00 1.77623157e+01 8.92682398e+00 4 -8.49225578e+00 -3.23185314e+01 -4.32961409e+00 | -8.49225578e+00 -3.23185314e+01 -4.32961409e+00 5 1.07241827e+01 1.64298236e+01 -8.32066167e+00 | 1.07241827e+01 1.64298236e+01 -8.32066167e+00 6 3.92383614e+00 -1.87360789e+00 3.72345178e+00 | 3.92383614e+00 -1.87360789e+00 3.72345178e+00 7 -6.15576307e+00 1.77623157e+01 8.92682398e+00 | -6.15576307e+00 1.77623157e+01 8.92682398e+00 8 -8.49225578e+00 -3.23185314e+01 -4.32961409e+00 | -8.49225578e+00 -3.23185314e+01 -4.32961409e+00 9 1.07241827e+01 1.64298236e+01 -8.32066167e+00 | 1.07241827e+01 1.64298236e+01 -8.32066167e+00 10 3.92383614e+00 -1.87360789e+00 3.72345178e+00 | 3.92383614e+00 -1.87360789e+00 3.72345178e+00 11 -6.15576307e+00 1.77623157e+01 8.92682398e+00 | -6.15576307e+00 1.77623157e+01 8.92682398e+00 12 -8.49225578e+00 -3.23185314e+01 -4.32961409e+00 | -8.49225578e+00 -3.23185314e+01 -4.32961409e+00 13 1.07241827e+01 1.64298236e+01 -8.32066167e+00 | 1.07241827e+01 1.64298236e+01 -8.32066167e+00 14 3.92383614e+00 -1.87360789e+00 3.72345178e+00 | 3.92383614e+00 -1.87360789e+00 3.72345178e+00 15 -6.15576307e+00 1.77623157e+01 8.92682398e+00 | -6.15576307e+00 1.77623157e+01 8.92682398e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag H Pd, PBC = TFF (Configuration in file "config-AgHPd-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)) = 27.251561674556655 2^p V(r_1,...,r_N) = 27.25156167455666 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 -2.62572291e+00 -1.42710732e+01 -2.96271783e+01 | -2.62572291e+00 -1.42710732e+01 -2.96271783e+01 1 2.30946365e+00 1.63491984e+00 -5.21049600e+00 | 2.30946365e+00 1.63491984e+00 -5.21049600e+00 2 3.93131318e+00 -1.93445833e+01 1.56386053e+01 | 3.93131318e+00 -1.93445833e+01 1.56386053e+01 3 -3.61505393e+00 3.19807366e+01 1.91990690e+01 | -3.61505393e+00 3.19807366e+01 1.91990690e+01 4 -2.62572291e+00 -1.42710732e+01 -2.96271783e+01 | -2.62572291e+00 -1.42710732e+01 -2.96271783e+01 5 2.30946365e+00 1.63491984e+00 -5.21049600e+00 | 2.30946365e+00 1.63491984e+00 -5.21049600e+00 6 3.93131318e+00 -1.93445833e+01 1.56386053e+01 | 3.93131318e+00 -1.93445833e+01 1.56386053e+01 7 -3.61505393e+00 3.19807366e+01 1.91990690e+01 | -3.61505393e+00 3.19807366e+01 1.91990690e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag H Pd, PBC = FTT (Configuration in file "config-AgHPd-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)) = 83.22177339224442 2^p V(r_1,...,r_N) = 83.22177339224442 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 -2.15095516e+01 1.63280693e+01 -6.17766690e+00 | -2.15095516e+01 1.63280693e+01 -6.17766690e+00 1 3.66159329e+01 -1.06025637e+01 -8.23965951e+00 | 3.66159329e+01 -1.06025637e+01 -8.23965951e+00 2 5.81598270e+00 2.16010981e+00 1.81444975e+00 | 5.81598270e+00 2.16010981e+00 1.81444975e+00 3 -2.09223640e+01 -7.88561544e+00 1.26028767e+01 | -2.09223640e+01 -7.88561544e+00 1.26028767e+01 4 -2.15095516e+01 1.63280693e+01 -6.17766690e+00 | -2.15095516e+01 1.63280693e+01 -6.17766690e+00 5 3.66159329e+01 -1.06025637e+01 -8.23965951e+00 | 3.66159329e+01 -1.06025637e+01 -8.23965951e+00 6 5.81598270e+00 2.16010981e+00 1.81444975e+00 | 5.81598270e+00 2.16010981e+00 1.81444975e+00 7 -2.09223640e+01 -7.88561544e+00 1.26028767e+01 | -2.09223640e+01 -7.88561544e+00 1.26028767e+01 8 -2.15095516e+01 1.63280693e+01 -6.17766690e+00 | -2.15095516e+01 1.63280693e+01 -6.17766690e+00 9 3.66159329e+01 -1.06025637e+01 -8.23965951e+00 | 3.66159329e+01 -1.06025637e+01 -8.23965951e+00 10 5.81598270e+00 2.16010981e+00 1.81444975e+00 | 5.81598270e+00 2.16010981e+00 1.81444975e+00 11 -2.09223640e+01 -7.88561544e+00 1.26028767e+01 | -2.09223640e+01 -7.88561544e+00 1.26028767e+01 12 -2.15095516e+01 1.63280693e+01 -6.17766690e+00 | -2.15095516e+01 1.63280693e+01 -6.17766690e+00 13 3.66159329e+01 -1.06025637e+01 -8.23965951e+00 | 3.66159329e+01 -1.06025637e+01 -8.23965951e+00 14 5.81598270e+00 2.16010981e+00 1.81444975e+00 | 5.81598270e+00 2.16010981e+00 1.81444975e+00 15 -2.09223640e+01 -7.88561544e+00 1.26028767e+01 | -2.09223640e+01 -7.88561544e+00 1.26028767e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag H Pd, PBC = FTF (Configuration in file "config-AgHPd-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)) = 24.377815641641746 2^p V(r_1,...,r_N) = 24.37781564164176 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 -4.55662233e+00 6.82294754e+00 -2.09274259e+00 | -4.55662233e+00 6.82294754e+00 -2.09274259e+00 1 1.31031932e+01 -4.78946026e+00 -2.81353037e+01 | 1.31031932e+01 -4.78946026e+00 -2.81353037e+01 2 1.54197555e+01 5.71746191e-01 1.08350464e+01 | 1.54197555e+01 5.71746191e-01 1.08350464e+01 3 -2.39663263e+01 -2.60523348e+00 1.93929999e+01 | -2.39663263e+01 -2.60523348e+00 1.93929999e+01 4 -4.55662233e+00 6.82294754e+00 -2.09274259e+00 | -4.55662233e+00 6.82294754e+00 -2.09274259e+00 5 1.31031932e+01 -4.78946026e+00 -2.81353037e+01 | 1.31031932e+01 -4.78946026e+00 -2.81353037e+01 6 1.54197555e+01 5.71746191e-01 1.08350464e+01 | 1.54197555e+01 5.71746191e-01 1.08350464e+01 7 -2.39663263e+01 -2.60523348e+00 1.93929999e+01 | -2.39663263e+01 -2.60523348e+00 1.93929999e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag H Pd, PBC = FFT (Configuration in file "config-AgHPd-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)) = 2.473701944385734 2^p V(r_1,...,r_N) = 2.473701944385741 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 -2.03058782e+00 -1.43690213e+01 -2.37584736e+00 | -2.03058782e+00 -1.43690213e+01 -2.37584736e+00 1 1.31210210e+01 6.54045759e+00 -2.06685310e+00 | 1.31210210e+01 6.54045759e+00 -2.06685310e+00 2 7.67369523e-01 -2.46578357e+00 2.23929360e-01 | 7.67369523e-01 -2.46578357e+00 2.23929360e-01 3 -1.18578027e+01 1.02943472e+01 4.21877110e+00 | -1.18578027e+01 1.02943472e+01 4.21877110e+00 4 -2.03058782e+00 -1.43690213e+01 -2.37584736e+00 | -2.03058782e+00 -1.43690213e+01 -2.37584736e+00 5 1.31210210e+01 6.54045759e+00 -2.06685310e+00 | 1.31210210e+01 6.54045759e+00 -2.06685310e+00 6 7.67369523e-01 -2.46578357e+00 2.23929360e-01 | 7.67369523e-01 -2.46578357e+00 2.23929360e-01 7 -1.18578027e+01 1.02943472e+01 4.21877110e+00 | -1.18578027e+01 1.02943472e+01 4.21877110e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.