Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-05-23 18:53:59) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_2008PairHybrid_PdAgH__MO_104806802344_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) = 356.03996531051786 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) = 138.26036641021915 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)) = 47.14996575802636 2^p V(r_1,...,r_N) = 47.14996575802639 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 9.66937112e+00 -2.46853197e+01 -2.03154896e+01 | 9.66937112e+00 -2.46853197e+01 -2.03154896e+01 1 -1.09946072e+01 2.21639269e+01 -1.97902087e+01 | -1.09946072e+01 2.21639269e+01 -1.97902087e+01 2 -9.36069834e+00 -2.02069886e+01 2.08022898e+01 | -9.36069834e+00 -2.02069886e+01 2.08022898e+01 3 1.06859345e+01 2.27283814e+01 1.93034085e+01 | 1.06859345e+01 2.27283814e+01 1.93034085e+01 4 9.66937112e+00 -2.46853197e+01 -2.03154896e+01 | 9.66937112e+00 -2.46853197e+01 -2.03154896e+01 5 -1.09946072e+01 2.21639269e+01 -1.97902087e+01 | -1.09946072e+01 2.21639269e+01 -1.97902087e+01 6 -9.36069834e+00 -2.02069886e+01 2.08022898e+01 | -9.36069834e+00 -2.02069886e+01 2.08022898e+01 7 1.06859345e+01 2.27283814e+01 1.93034085e+01 | 1.06859345e+01 2.27283814e+01 1.93034085e+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) = 138.35553538598677 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) = 78.26527093305117 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) = -32.36662438603745 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) = 10.804196840547922 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) = 2.4552370721700028 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) = 24.70022039704066 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) = 306.0782422200237 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) = 60.721033935080605 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) = -3.3129276380805215 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) = 54.31940357324494 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) = 28.50655502631445 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) = 6.8231375548972935 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)) = 121.36765939005781 2^p V(r_1,...,r_N) = 121.36765939005966 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 1.18289072e+00 2.47730896e+00 -2.72557925e+00 | 1.18289072e+00 2.47730896e+00 -2.72557925e+00 1 -3.40290527e-01 -6.21095810e+00 -9.53780468e-01 | -3.40290527e-01 -6.21095810e+00 -9.53780468e-01 2 -4.05142151e-01 5.78481700e+00 2.57637359e+00 | -4.05142151e-01 5.78481700e+00 2.57637359e+00 3 -4.37458047e-01 -2.05116786e+00 1.10298613e+00 | -4.37458047e-01 -2.05116786e+00 1.10298613e+00 4 1.18289072e+00 2.47730896e+00 -2.72557925e+00 | 1.18289072e+00 2.47730896e+00 -2.72557925e+00 5 -3.40290527e-01 -6.21095810e+00 -9.53780468e-01 | -3.40290527e-01 -6.21095810e+00 -9.53780468e-01 6 -4.05142151e-01 5.78481700e+00 2.57637359e+00 | -4.05142151e-01 5.78481700e+00 2.57637359e+00 7 -4.37458047e-01 -2.05116786e+00 1.10298613e+00 | -4.37458047e-01 -2.05116786e+00 1.10298613e+00 8 1.18289072e+00 2.47730896e+00 -2.72557925e+00 | 1.18289072e+00 2.47730896e+00 -2.72557925e+00 9 -3.40290527e-01 -6.21095810e+00 -9.53780468e-01 | -3.40290527e-01 -6.21095810e+00 -9.53780468e-01 10 -4.05142151e-01 5.78481700e+00 2.57637359e+00 | -4.05142151e-01 5.78481700e+00 2.57637359e+00 11 -4.37458047e-01 -2.05116786e+00 1.10298613e+00 | -4.37458047e-01 -2.05116786e+00 1.10298613e+00 12 1.18289072e+00 2.47730896e+00 -2.72557925e+00 | 1.18289072e+00 2.47730896e+00 -2.72557925e+00 13 -3.40290527e-01 -6.21095810e+00 -9.53780468e-01 | -3.40290527e-01 -6.21095810e+00 -9.53780468e-01 14 -4.05142151e-01 5.78481700e+00 2.57637359e+00 | -4.05142151e-01 5.78481700e+00 2.57637359e+00 15 -4.37458047e-01 -2.05116786e+00 1.10298613e+00 | -4.37458047e-01 -2.05116786e+00 1.10298613e+00 16 1.18289072e+00 2.47730896e+00 -2.72557925e+00 | 1.18289072e+00 2.47730896e+00 -2.72557925e+00 17 -3.40290527e-01 -6.21095810e+00 -9.53780468e-01 | -3.40290527e-01 -6.21095810e+00 -9.53780468e-01 18 -4.05142151e-01 5.78481700e+00 2.57637359e+00 | -4.05142151e-01 5.78481700e+00 2.57637359e+00 19 -4.37458047e-01 -2.05116786e+00 1.10298613e+00 | -4.37458047e-01 -2.05116786e+00 1.10298613e+00 20 1.18289072e+00 2.47730896e+00 -2.72557925e+00 | 1.18289072e+00 2.47730896e+00 -2.72557925e+00 21 -3.40290527e-01 -6.21095810e+00 -9.53780468e-01 | -3.40290527e-01 -6.21095810e+00 -9.53780468e-01 22 -4.05142151e-01 5.78481700e+00 2.57637359e+00 | -4.05142151e-01 5.78481700e+00 2.57637359e+00 23 -4.37458047e-01 -2.05116786e+00 1.10298613e+00 | -4.37458047e-01 -2.05116786e+00 1.10298613e+00 24 1.18289072e+00 2.47730896e+00 -2.72557925e+00 | 1.18289072e+00 2.47730896e+00 -2.72557925e+00 25 -3.40290527e-01 -6.21095810e+00 -9.53780468e-01 | -3.40290527e-01 -6.21095810e+00 -9.53780468e-01 26 -4.05142151e-01 5.78481700e+00 2.57637359e+00 | -4.05142151e-01 5.78481700e+00 2.57637359e+00 27 -4.37458047e-01 -2.05116786e+00 1.10298613e+00 | -4.37458047e-01 -2.05116786e+00 1.10298613e+00 28 1.18289072e+00 2.47730896e+00 -2.72557925e+00 | 1.18289072e+00 2.47730896e+00 -2.72557925e+00 29 -3.40290527e-01 -6.21095810e+00 -9.53780468e-01 | -3.40290527e-01 -6.21095810e+00 -9.53780468e-01 30 -4.05142151e-01 5.78481700e+00 2.57637359e+00 | -4.05142151e-01 5.78481700e+00 2.57637359e+00 31 -4.37458047e-01 -2.05116786e+00 1.10298613e+00 | -4.37458047e-01 -2.05116786e+00 1.10298613e+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)) = 46.26103637477873 2^p V(r_1,...,r_N) = 46.26103637477881 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 -3.06370579e+00 -2.55773421e+00 -2.39244927e+01 | -3.06370579e+00 -2.55773421e+00 -2.39244927e+01 1 1.86215208e+00 4.67500480e+00 -4.46026512e+00 | 1.86215208e+00 4.67500480e+00 -4.46026512e+00 2 2.26827349e+00 -5.06547056e+00 1.73288471e+01 | 2.26827349e+00 -5.06547056e+00 1.73288471e+01 3 -1.06671978e+00 2.94819997e+00 1.10559107e+01 | -1.06671978e+00 2.94819997e+00 1.10559107e+01 4 -3.06370579e+00 -2.55773421e+00 -2.39244927e+01 | -3.06370579e+00 -2.55773421e+00 -2.39244927e+01 5 1.86215208e+00 4.67500480e+00 -4.46026512e+00 | 1.86215208e+00 4.67500480e+00 -4.46026512e+00 6 2.26827349e+00 -5.06547056e+00 1.73288471e+01 | 2.26827349e+00 -5.06547056e+00 1.73288471e+01 7 -1.06671978e+00 2.94819997e+00 1.10559107e+01 | -1.06671978e+00 2.94819997e+00 1.10559107e+01 8 -3.06370579e+00 -2.55773421e+00 -2.39244927e+01 | -3.06370579e+00 -2.55773421e+00 -2.39244927e+01 9 1.86215208e+00 4.67500480e+00 -4.46026512e+00 | 1.86215208e+00 4.67500480e+00 -4.46026512e+00 10 2.26827349e+00 -5.06547056e+00 1.73288471e+01 | 2.26827349e+00 -5.06547056e+00 1.73288471e+01 11 -1.06671978e+00 2.94819997e+00 1.10559107e+01 | -1.06671978e+00 2.94819997e+00 1.10559107e+01 12 -3.06370579e+00 -2.55773421e+00 -2.39244927e+01 | -3.06370579e+00 -2.55773421e+00 -2.39244927e+01 13 1.86215208e+00 4.67500480e+00 -4.46026512e+00 | 1.86215208e+00 4.67500480e+00 -4.46026512e+00 14 2.26827349e+00 -5.06547056e+00 1.73288471e+01 | 2.26827349e+00 -5.06547056e+00 1.73288471e+01 15 -1.06671978e+00 2.94819997e+00 1.10559107e+01 | -1.06671978e+00 2.94819997e+00 1.10559107e+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)) = 26.649066761100325 2^p V(r_1,...,r_N) = 26.649066761100304 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 -2.74225931e+00 -4.32349081e+00 -6.92994806e-01 | -2.74225931e+00 -4.32349081e+00 -6.92994806e-01 1 1.05533447e+01 6.50187579e+00 -5.90644765e+00 | 1.05533447e+01 6.50187579e+00 -5.90644765e+00 2 1.50875200e+00 -1.58071290e+01 1.88629806e+00 | 1.50875200e+00 -1.58071290e+01 1.88629806e+00 3 -9.31983740e+00 1.36287440e+01 4.71314439e+00 | -9.31983740e+00 1.36287440e+01 4.71314439e+00 4 -2.74225931e+00 -4.32349081e+00 -6.92994806e-01 | -2.74225931e+00 -4.32349081e+00 -6.92994806e-01 5 1.05533447e+01 6.50187579e+00 -5.90644765e+00 | 1.05533447e+01 6.50187579e+00 -5.90644765e+00 6 1.50875200e+00 -1.58071290e+01 1.88629806e+00 | 1.50875200e+00 -1.58071290e+01 1.88629806e+00 7 -9.31983740e+00 1.36287440e+01 4.71314439e+00 | -9.31983740e+00 1.36287440e+01 4.71314439e+00 8 -2.74225931e+00 -4.32349081e+00 -6.92994806e-01 | -2.74225931e+00 -4.32349081e+00 -6.92994806e-01 9 1.05533447e+01 6.50187579e+00 -5.90644765e+00 | 1.05533447e+01 6.50187579e+00 -5.90644765e+00 10 1.50875200e+00 -1.58071290e+01 1.88629806e+00 | 1.50875200e+00 -1.58071290e+01 1.88629806e+00 11 -9.31983740e+00 1.36287440e+01 4.71314439e+00 | -9.31983740e+00 1.36287440e+01 4.71314439e+00 12 -2.74225931e+00 -4.32349081e+00 -6.92994806e-01 | -2.74225931e+00 -4.32349081e+00 -6.92994806e-01 13 1.05533447e+01 6.50187579e+00 -5.90644765e+00 | 1.05533447e+01 6.50187579e+00 -5.90644765e+00 14 1.50875200e+00 -1.58071290e+01 1.88629806e+00 | 1.50875200e+00 -1.58071290e+01 1.88629806e+00 15 -9.31983740e+00 1.36287440e+01 4.71314439e+00 | -9.31983740e+00 1.36287440e+01 4.71314439e+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)) = 18.333126120139745 2^p V(r_1,...,r_N) = 18.33312612013973 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 -1.38679963e+00 -1.33180353e+01 -5.21265475e+00 | -1.38679963e+00 -1.33180353e+01 -5.21265475e+00 1 8.58492986e+00 1.16051994e+01 -1.85821242e+01 | 8.58492986e+00 1.16051994e+01 -1.85821242e+01 2 1.60162062e+00 -3.71136366e+00 8.89222449e-01 | 1.60162062e+00 -3.71136366e+00 8.89222449e-01 3 -8.79975085e+00 5.42419961e+00 2.29055565e+01 | -8.79975085e+00 5.42419961e+00 2.29055565e+01 4 -1.38679963e+00 -1.33180353e+01 -5.21265475e+00 | -1.38679963e+00 -1.33180353e+01 -5.21265475e+00 5 8.58492986e+00 1.16051994e+01 -1.85821242e+01 | 8.58492986e+00 1.16051994e+01 -1.85821242e+01 6 1.60162062e+00 -3.71136366e+00 8.89222449e-01 | 1.60162062e+00 -3.71136366e+00 8.89222449e-01 7 -8.79975085e+00 5.42419961e+00 2.29055565e+01 | -8.79975085e+00 5.42419961e+00 2.29055565e+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)) = 52.23458600265528 2^p V(r_1,...,r_N) = 52.23458600265535 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 -1.12746049e+01 9.72744702e+00 -8.96086048e+00 | -1.12746049e+01 9.72744702e+00 -8.96086048e+00 1 5.74808336e+00 -2.31907263e+00 -2.72257081e+00 | 5.74808336e+00 -2.31907263e+00 -2.72257081e+00 2 1.75988280e+01 2.15698535e+00 2.49741666e+00 | 1.75988280e+01 2.15698535e+00 2.49741666e+00 3 -1.20723065e+01 -9.56535974e+00 9.18601463e+00 | -1.20723065e+01 -9.56535974e+00 9.18601463e+00 4 -1.12746049e+01 9.72744702e+00 -8.96086048e+00 | -1.12746049e+01 9.72744702e+00 -8.96086048e+00 5 5.74808336e+00 -2.31907263e+00 -2.72257081e+00 | 5.74808336e+00 -2.31907263e+00 -2.72257081e+00 6 1.75988280e+01 2.15698535e+00 2.49741666e+00 | 1.75988280e+01 2.15698535e+00 2.49741666e+00 7 -1.20723065e+01 -9.56535974e+00 9.18601463e+00 | -1.20723065e+01 -9.56535974e+00 9.18601463e+00 8 -1.12746049e+01 9.72744702e+00 -8.96086048e+00 | -1.12746049e+01 9.72744702e+00 -8.96086048e+00 9 5.74808336e+00 -2.31907263e+00 -2.72257081e+00 | 5.74808336e+00 -2.31907263e+00 -2.72257081e+00 10 1.75988280e+01 2.15698535e+00 2.49741666e+00 | 1.75988280e+01 2.15698535e+00 2.49741666e+00 11 -1.20723065e+01 -9.56535974e+00 9.18601463e+00 | -1.20723065e+01 -9.56535974e+00 9.18601463e+00 12 -1.12746049e+01 9.72744702e+00 -8.96086048e+00 | -1.12746049e+01 9.72744702e+00 -8.96086048e+00 13 5.74808336e+00 -2.31907263e+00 -2.72257081e+00 | 5.74808336e+00 -2.31907263e+00 -2.72257081e+00 14 1.75988280e+01 2.15698535e+00 2.49741666e+00 | 1.75988280e+01 2.15698535e+00 2.49741666e+00 15 -1.20723065e+01 -9.56535974e+00 9.18601463e+00 | -1.20723065e+01 -9.56535974e+00 9.18601463e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 17.66790090157359 2^p V(r_1,...,r_N) = 17.66790090157359 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 -4.92025908e+00 6.71483433e+00 -2.35970923e+00 | -4.92025908e+00 6.71483433e+00 -2.35970923e+00 1 1.38241228e+01 -3.28470304e+00 -2.35735283e+01 | 1.38241228e+01 -3.28470304e+00 -2.35735283e+01 2 9.47299733e+00 4.60669743e-01 7.06687104e+00 | 9.47299733e+00 4.60669743e-01 7.06687104e+00 3 -1.83768610e+01 -3.89080103e+00 1.88663665e+01 | -1.83768610e+01 -3.89080103e+00 1.88663665e+01 4 -4.92025908e+00 6.71483433e+00 -2.35970923e+00 | -4.92025908e+00 6.71483433e+00 -2.35970923e+00 5 1.38241228e+01 -3.28470304e+00 -2.35735283e+01 | 1.38241228e+01 -3.28470304e+00 -2.35735283e+01 6 9.47299733e+00 4.60669743e-01 7.06687104e+00 | 9.47299733e+00 4.60669743e-01 7.06687104e+00 7 -1.83768610e+01 -3.89080103e+00 1.88663665e+01 | -1.83768610e+01 -3.89080103e+00 1.88663665e+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)) = 2.924480585543972 2^p V(r_1,...,r_N) = 2.924480585543972 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 -4.07530687e+00 -1.06684481e+01 -4.57069498e+00 | -4.07530687e+00 -1.06684481e+01 -4.57069498e+00 1 1.38333149e+01 6.82171292e+00 -5.70627342e+00 | 1.38333149e+01 6.82171292e+00 -5.70627342e+00 2 3.67372755e+00 -3.74461694e+00 1.96477586e+00 | 3.67372755e+00 -3.74461694e+00 1.96477586e+00 3 -1.34317356e+01 7.59135215e+00 8.31219254e+00 | -1.34317356e+01 7.59135215e+00 8.31219254e+00 4 -4.07530687e+00 -1.06684481e+01 -4.57069498e+00 | -4.07530687e+00 -1.06684481e+01 -4.57069498e+00 5 1.38333149e+01 6.82171292e+00 -5.70627342e+00 | 1.38333149e+01 6.82171292e+00 -5.70627342e+00 6 3.67372755e+00 -3.74461694e+00 1.96477586e+00 | 3.67372755e+00 -3.74461694e+00 1.96477586e+00 7 -1.34317356e+01 7.59135215e+00 8.31219254e+00 | -1.34317356e+01 7.59135215e+00 8.31219254e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-05-23 18:54:08) ===