Model Extended KIM ID = === Verification check vc-periodicity-support start (2021-02-03 22:00:06) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_000 Supported species : Al N Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-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)) = 162.23126750840083 2^p V(r_1,...,r_N) = 162.23126750840083 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 1.68967421e+01 -1.71873270e+01 -2.48140215e+00 | 1.68967421e+01 -1.71873270e+01 -2.48140215e+00 1 -2.78329617e+01 1.42726570e+01 -9.40304400e+00 | -2.78329617e+01 1.42726570e+01 -9.40304400e+00 2 -5.02908766e+00 -2.86293742e+00 -2.45536859e+00 | -5.02908766e+00 -2.86293742e+00 -2.45536859e+00 3 1.59653073e+01 5.77760737e+00 1.43398147e+01 | 1.59653073e+01 5.77760737e+00 1.43398147e+01 4 1.68967421e+01 -1.71873270e+01 -2.48140215e+00 | 1.68967421e+01 -1.71873270e+01 -2.48140215e+00 5 -2.78329617e+01 1.42726570e+01 -9.40304400e+00 | -2.78329617e+01 1.42726570e+01 -9.40304400e+00 6 -5.02908766e+00 -2.86293742e+00 -2.45536859e+00 | -5.02908766e+00 -2.86293742e+00 -2.45536859e+00 7 1.59653073e+01 5.77760737e+00 1.43398147e+01 | 1.59653073e+01 5.77760737e+00 1.43398147e+01 8 1.68967421e+01 -1.71873270e+01 -2.48140215e+00 | 1.68967421e+01 -1.71873270e+01 -2.48140215e+00 9 -2.78329617e+01 1.42726570e+01 -9.40304400e+00 | -2.78329617e+01 1.42726570e+01 -9.40304400e+00 10 -5.02908766e+00 -2.86293742e+00 -2.45536859e+00 | -5.02908766e+00 -2.86293742e+00 -2.45536859e+00 11 1.59653073e+01 5.77760737e+00 1.43398147e+01 | 1.59653073e+01 5.77760737e+00 1.43398147e+01 12 1.68967421e+01 -1.71873270e+01 -2.48140215e+00 | 1.68967421e+01 -1.71873270e+01 -2.48140215e+00 13 -2.78329617e+01 1.42726570e+01 -9.40304400e+00 | -2.78329617e+01 1.42726570e+01 -9.40304400e+00 14 -5.02908766e+00 -2.86293742e+00 -2.45536859e+00 | -5.02908766e+00 -2.86293742e+00 -2.45536859e+00 15 1.59653073e+01 5.77760737e+00 1.43398147e+01 | 1.59653073e+01 5.77760737e+00 1.43398147e+01 16 1.68967421e+01 -1.71873270e+01 -2.48140215e+00 | 1.68967421e+01 -1.71873270e+01 -2.48140215e+00 17 -2.78329617e+01 1.42726570e+01 -9.40304400e+00 | -2.78329617e+01 1.42726570e+01 -9.40304400e+00 18 -5.02908766e+00 -2.86293742e+00 -2.45536859e+00 | -5.02908766e+00 -2.86293742e+00 -2.45536859e+00 19 1.59653073e+01 5.77760737e+00 1.43398147e+01 | 1.59653073e+01 5.77760737e+00 1.43398147e+01 20 1.68967421e+01 -1.71873270e+01 -2.48140215e+00 | 1.68967421e+01 -1.71873270e+01 -2.48140215e+00 21 -2.78329617e+01 1.42726570e+01 -9.40304400e+00 | -2.78329617e+01 1.42726570e+01 -9.40304400e+00 22 -5.02908766e+00 -2.86293742e+00 -2.45536859e+00 | -5.02908766e+00 -2.86293742e+00 -2.45536859e+00 23 1.59653073e+01 5.77760737e+00 1.43398147e+01 | 1.59653073e+01 5.77760737e+00 1.43398147e+01 24 1.68967421e+01 -1.71873270e+01 -2.48140215e+00 | 1.68967421e+01 -1.71873270e+01 -2.48140215e+00 25 -2.78329617e+01 1.42726570e+01 -9.40304400e+00 | -2.78329617e+01 1.42726570e+01 -9.40304400e+00 26 -5.02908766e+00 -2.86293742e+00 -2.45536859e+00 | -5.02908766e+00 -2.86293742e+00 -2.45536859e+00 27 1.59653073e+01 5.77760737e+00 1.43398147e+01 | 1.59653073e+01 5.77760737e+00 1.43398147e+01 28 1.68967421e+01 -1.71873270e+01 -2.48140215e+00 | 1.68967421e+01 -1.71873270e+01 -2.48140215e+00 29 -2.78329617e+01 1.42726570e+01 -9.40304400e+00 | -2.78329617e+01 1.42726570e+01 -9.40304400e+00 30 -5.02908766e+00 -2.86293742e+00 -2.45536859e+00 | -5.02908766e+00 -2.86293742e+00 -2.45536859e+00 31 1.59653073e+01 5.77760737e+00 1.43398147e+01 | 1.59653073e+01 5.77760737e+00 1.43398147e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-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)) = 135.94609227872306 2^p V(r_1,...,r_N) = 135.9460922787231 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 2.94117767e+01 3.16632684e+01 -3.38205741e+01 | 2.94117767e+01 3.16632684e+01 -3.38205741e+01 1 -3.68894440e+01 -2.34653070e+01 -3.18671466e+01 | -3.68894440e+01 -2.34653070e+01 -3.18671466e+01 2 -1.83676170e+01 3.91288438e+00 2.78484402e+01 | -1.83676170e+01 3.91288438e+00 2.78484402e+01 3 2.58452842e+01 -1.21108458e+01 3.78392805e+01 | 2.58452842e+01 -1.21108458e+01 3.78392805e+01 4 2.94117767e+01 3.16632684e+01 -3.38205741e+01 | 2.94117767e+01 3.16632684e+01 -3.38205741e+01 5 -3.68894440e+01 -2.34653070e+01 -3.18671466e+01 | -3.68894440e+01 -2.34653070e+01 -3.18671466e+01 6 -1.83676170e+01 3.91288438e+00 2.78484402e+01 | -1.83676170e+01 3.91288438e+00 2.78484402e+01 7 2.58452842e+01 -1.21108458e+01 3.78392805e+01 | 2.58452842e+01 -1.21108458e+01 3.78392805e+01 8 2.94117767e+01 3.16632684e+01 -3.38205741e+01 | 2.94117767e+01 3.16632684e+01 -3.38205741e+01 9 -3.68894440e+01 -2.34653070e+01 -3.18671466e+01 | -3.68894440e+01 -2.34653070e+01 -3.18671466e+01 10 -1.83676170e+01 3.91288438e+00 2.78484402e+01 | -1.83676170e+01 3.91288438e+00 2.78484402e+01 11 2.58452842e+01 -1.21108458e+01 3.78392805e+01 | 2.58452842e+01 -1.21108458e+01 3.78392805e+01 12 2.94117767e+01 3.16632684e+01 -3.38205741e+01 | 2.94117767e+01 3.16632684e+01 -3.38205741e+01 13 -3.68894440e+01 -2.34653070e+01 -3.18671466e+01 | -3.68894440e+01 -2.34653070e+01 -3.18671466e+01 14 -1.83676170e+01 3.91288438e+00 2.78484402e+01 | -1.83676170e+01 3.91288438e+00 2.78484402e+01 15 2.58452842e+01 -1.21108458e+01 3.78392805e+01 | 2.58452842e+01 -1.21108458e+01 3.78392805e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-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)) = 119.1910116489933 2^p V(r_1,...,r_N) = 119.19101164899322 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 -2.34779720e+01 -2.59008891e+01 1.57224819e+01 | -2.34779720e+01 -2.59008891e+01 1.57224819e+01 1 2.27280787e+01 2.99629207e+01 1.98526695e+01 | 2.27280787e+01 2.99629207e+01 1.98526695e+01 2 2.56747897e+01 -3.73352355e+01 -2.20381445e+01 | 2.56747897e+01 -3.73352355e+01 -2.20381445e+01 3 -2.49248964e+01 3.32732040e+01 -1.35370070e+01 | -2.49248964e+01 3.32732040e+01 -1.35370070e+01 4 -2.34779720e+01 -2.59008891e+01 1.57224819e+01 | -2.34779720e+01 -2.59008891e+01 1.57224819e+01 5 2.27280787e+01 2.99629207e+01 1.98526695e+01 | 2.27280787e+01 2.99629207e+01 1.98526695e+01 6 2.56747897e+01 -3.73352355e+01 -2.20381445e+01 | 2.56747897e+01 -3.73352355e+01 -2.20381445e+01 7 -2.49248964e+01 3.32732040e+01 -1.35370070e+01 | -2.49248964e+01 3.32732040e+01 -1.35370070e+01 8 -2.34779720e+01 -2.59008891e+01 1.57224819e+01 | -2.34779720e+01 -2.59008891e+01 1.57224819e+01 9 2.27280787e+01 2.99629207e+01 1.98526695e+01 | 2.27280787e+01 2.99629207e+01 1.98526695e+01 10 2.56747897e+01 -3.73352355e+01 -2.20381445e+01 | 2.56747897e+01 -3.73352355e+01 -2.20381445e+01 11 -2.49248964e+01 3.32732040e+01 -1.35370070e+01 | -2.49248964e+01 3.32732040e+01 -1.35370070e+01 12 -2.34779720e+01 -2.59008891e+01 1.57224819e+01 | -2.34779720e+01 -2.59008891e+01 1.57224819e+01 13 2.27280787e+01 2.99629207e+01 1.98526695e+01 | 2.27280787e+01 2.99629207e+01 1.98526695e+01 14 2.56747897e+01 -3.73352355e+01 -2.20381445e+01 | 2.56747897e+01 -3.73352355e+01 -2.20381445e+01 15 -2.49248964e+01 3.32732040e+01 -1.35370070e+01 | -2.49248964e+01 3.32732040e+01 -1.35370070e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-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)) = 15.073553705074307 2^p V(r_1,...,r_N) = 15.073553705074307 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 -9.68482988e+00 -1.70333484e+01 -1.14638598e+01 | -9.68482988e+00 -1.70333484e+01 -1.14638598e+01 1 9.15502599e+00 1.75287197e+01 -1.19159783e+01 | 9.15502599e+00 1.75287197e+01 -1.19159783e+01 2 2.60278471e+00 -1.08364791e+01 1.26370357e+01 | 2.60278471e+00 -1.08364791e+01 1.26370357e+01 3 -2.07298081e+00 1.03411078e+01 1.07428023e+01 | -2.07298081e+00 1.03411078e+01 1.07428023e+01 4 -9.68482988e+00 -1.70333484e+01 -1.14638598e+01 | -9.68482988e+00 -1.70333484e+01 -1.14638598e+01 5 9.15502599e+00 1.75287197e+01 -1.19159783e+01 | 9.15502599e+00 1.75287197e+01 -1.19159783e+01 6 2.60278471e+00 -1.08364791e+01 1.26370357e+01 | 2.60278471e+00 -1.08364791e+01 1.26370357e+01 7 -2.07298081e+00 1.03411078e+01 1.07428023e+01 | -2.07298081e+00 1.03411078e+01 1.07428023e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-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)) = 123.05531082220014 2^p V(r_1,...,r_N) = 123.05531082220014 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 -3.29830711e+01 -2.52430250e+01 -7.84278443e+00 | -3.29830711e+01 -2.52430250e+01 -7.84278443e+00 1 3.21753753e+01 2.86352720e+01 -1.63121127e+01 | 3.21753753e+01 2.86352720e+01 -1.63121127e+01 2 2.87662050e+01 -1.73888739e+01 1.48768494e+01 | 2.87662050e+01 -1.73888739e+01 1.48768494e+01 3 -2.79585091e+01 1.39966269e+01 9.27804773e+00 | -2.79585091e+01 1.39966269e+01 9.27804773e+00 4 -3.29830711e+01 -2.52430250e+01 -7.84278443e+00 | -3.29830711e+01 -2.52430250e+01 -7.84278443e+00 5 3.21753753e+01 2.86352720e+01 -1.63121127e+01 | 3.21753753e+01 2.86352720e+01 -1.63121127e+01 6 2.87662050e+01 -1.73888739e+01 1.48768494e+01 | 2.87662050e+01 -1.73888739e+01 1.48768494e+01 7 -2.79585091e+01 1.39966269e+01 9.27804773e+00 | -2.79585091e+01 1.39966269e+01 9.27804773e+00 8 -3.29830711e+01 -2.52430250e+01 -7.84278443e+00 | -3.29830711e+01 -2.52430250e+01 -7.84278443e+00 9 3.21753753e+01 2.86352720e+01 -1.63121127e+01 | 3.21753753e+01 2.86352720e+01 -1.63121127e+01 10 2.87662050e+01 -1.73888739e+01 1.48768494e+01 | 2.87662050e+01 -1.73888739e+01 1.48768494e+01 11 -2.79585091e+01 1.39966269e+01 9.27804773e+00 | -2.79585091e+01 1.39966269e+01 9.27804773e+00 12 -3.29830711e+01 -2.52430250e+01 -7.84278443e+00 | -3.29830711e+01 -2.52430250e+01 -7.84278443e+00 13 3.21753753e+01 2.86352720e+01 -1.63121127e+01 | 3.21753753e+01 2.86352720e+01 -1.63121127e+01 14 2.87662050e+01 -1.73888739e+01 1.48768494e+01 | 2.87662050e+01 -1.73888739e+01 1.48768494e+01 15 -2.79585091e+01 1.39966269e+01 9.27804773e+00 | -2.79585091e+01 1.39966269e+01 9.27804773e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-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)) = 55.84983888872268 2^p V(r_1,...,r_N) = 55.849838888722665 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 -2.26255970e+01 -1.33776061e+01 -2.91264654e+01 | -2.26255970e+01 -1.33776061e+01 -2.91264654e+01 1 3.01345901e+01 5.05135151e+00 -2.62051494e+01 | 3.01345901e+01 5.05135151e+00 -2.62051494e+01 2 2.11724234e+01 -5.26161138e+00 2.19429009e+01 | 2.11724234e+01 -5.26161138e+00 2.19429009e+01 3 -2.86814165e+01 1.35878659e+01 3.33887139e+01 | -2.86814165e+01 1.35878659e+01 3.33887139e+01 4 -2.26255970e+01 -1.33776061e+01 -2.91264654e+01 | -2.26255970e+01 -1.33776061e+01 -2.91264654e+01 5 3.01345901e+01 5.05135151e+00 -2.62051494e+01 | 3.01345901e+01 5.05135151e+00 -2.62051494e+01 6 2.11724234e+01 -5.26161138e+00 2.19429009e+01 | 2.11724234e+01 -5.26161138e+00 2.19429009e+01 7 -2.86814165e+01 1.35878659e+01 3.33887139e+01 | -2.86814165e+01 1.35878659e+01 3.33887139e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-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)) = 82.97635167790182 2^p V(r_1,...,r_N) = 82.97635167790183 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 -2.54966602e+01 -3.15589278e+01 1.51872563e+01 | -2.54966602e+01 -3.15589278e+01 1.51872563e+01 1 2.94873758e+01 2.45829358e+01 8.32118194e+00 | 2.94873758e+01 2.45829358e+01 8.32118194e+00 2 5.02078554e+01 -4.11849462e+01 -1.64837013e+01 | 5.02078554e+01 -4.11849462e+01 -1.64837013e+01 3 -5.41985710e+01 4.81609382e+01 -7.02473690e+00 | -5.41985710e+01 4.81609382e+01 -7.02473690e+00 4 -2.54966602e+01 -3.15589278e+01 1.51872563e+01 | -2.54966602e+01 -3.15589278e+01 1.51872563e+01 5 2.94873758e+01 2.45829358e+01 8.32118194e+00 | 2.94873758e+01 2.45829358e+01 8.32118194e+00 6 5.02078554e+01 -4.11849462e+01 -1.64837013e+01 | 5.02078554e+01 -4.11849462e+01 -1.64837013e+01 7 -5.41985710e+01 4.81609382e+01 -7.02473690e+00 | -5.41985710e+01 4.81609382e+01 -7.02473690e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-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)) = 248.84912964818392 2^p V(r_1,...,r_N) = 248.84912964818378 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 3.37527628e+01 1.82672022e+01 -1.97863682e+01 | 3.37527628e+01 1.82672022e+01 -1.97863682e+01 1 -1.86441743e+01 -3.37460438e-01 2.90989152e+01 | -1.86441743e+01 -3.37460438e-01 2.90989152e+01 2 -1.33645879e+01 -4.36501996e+00 2.84413947e+00 | -1.33645879e+01 -4.36501996e+00 2.84413947e+00 3 -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 | -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 4 3.37527628e+01 1.82672022e+01 -1.97863682e+01 | 3.37527628e+01 1.82672022e+01 -1.97863682e+01 5 -1.86441743e+01 -3.37460438e-01 2.90989152e+01 | -1.86441743e+01 -3.37460438e-01 2.90989152e+01 6 -1.33645879e+01 -4.36501996e+00 2.84413947e+00 | -1.33645879e+01 -4.36501996e+00 2.84413947e+00 7 -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 | -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 8 3.37527628e+01 1.82672022e+01 -1.97863682e+01 | 3.37527628e+01 1.82672022e+01 -1.97863682e+01 9 -1.86441743e+01 -3.37460438e-01 2.90989152e+01 | -1.86441743e+01 -3.37460438e-01 2.90989152e+01 10 -1.33645879e+01 -4.36501996e+00 2.84413947e+00 | -1.33645879e+01 -4.36501996e+00 2.84413947e+00 11 -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 | -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 12 3.37527628e+01 1.82672022e+01 -1.97863682e+01 | 3.37527628e+01 1.82672022e+01 -1.97863682e+01 13 -1.86441743e+01 -3.37460438e-01 2.90989152e+01 | -1.86441743e+01 -3.37460438e-01 2.90989152e+01 14 -1.33645879e+01 -4.36501996e+00 2.84413947e+00 | -1.33645879e+01 -4.36501996e+00 2.84413947e+00 15 -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 | -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 16 3.37527628e+01 1.82672022e+01 -1.97863682e+01 | 3.37527628e+01 1.82672022e+01 -1.97863682e+01 17 -1.86441743e+01 -3.37460438e-01 2.90989152e+01 | -1.86441743e+01 -3.37460438e-01 2.90989152e+01 18 -1.33645879e+01 -4.36501996e+00 2.84413947e+00 | -1.33645879e+01 -4.36501996e+00 2.84413947e+00 19 -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 | -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 20 3.37527628e+01 1.82672022e+01 -1.97863682e+01 | 3.37527628e+01 1.82672022e+01 -1.97863682e+01 21 -1.86441743e+01 -3.37460438e-01 2.90989152e+01 | -1.86441743e+01 -3.37460438e-01 2.90989152e+01 22 -1.33645879e+01 -4.36501996e+00 2.84413947e+00 | -1.33645879e+01 -4.36501996e+00 2.84413947e+00 23 -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 | -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 24 3.37527628e+01 1.82672022e+01 -1.97863682e+01 | 3.37527628e+01 1.82672022e+01 -1.97863682e+01 25 -1.86441743e+01 -3.37460438e-01 2.90989152e+01 | -1.86441743e+01 -3.37460438e-01 2.90989152e+01 26 -1.33645879e+01 -4.36501996e+00 2.84413947e+00 | -1.33645879e+01 -4.36501996e+00 2.84413947e+00 27 -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 | -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 28 3.37527628e+01 1.82672022e+01 -1.97863682e+01 | 3.37527628e+01 1.82672022e+01 -1.97863682e+01 29 -1.86441743e+01 -3.37460438e-01 2.90989152e+01 | -1.86441743e+01 -3.37460438e-01 2.90989152e+01 30 -1.33645879e+01 -4.36501996e+00 2.84413947e+00 | -1.33645879e+01 -4.36501996e+00 2.84413947e+00 31 -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 | -1.74400060e+00 -1.35647218e+01 -1.21566864e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-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)) = 106.1846614674226 2^p V(r_1,...,r_N) = 106.18466146742257 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 6.86202097e+00 2.15219734e+01 1.18091169e+01 | 6.86202097e+00 2.15219734e+01 1.18091169e+01 1 8.84385029e+00 -2.11762132e+01 1.67444342e+00 | 8.84385029e+00 -2.11762132e+01 1.67444342e+00 2 -1.40655271e+01 -5.68199960e+00 -7.63241184e+00 | -1.40655271e+01 -5.68199960e+00 -7.63241184e+00 3 -1.64034417e+00 5.33623940e+00 -5.85114851e+00 | -1.64034417e+00 5.33623940e+00 -5.85114851e+00 4 6.86202097e+00 2.15219734e+01 1.18091169e+01 | 6.86202097e+00 2.15219734e+01 1.18091169e+01 5 8.84385029e+00 -2.11762132e+01 1.67444342e+00 | 8.84385029e+00 -2.11762132e+01 1.67444342e+00 6 -1.40655271e+01 -5.68199960e+00 -7.63241184e+00 | -1.40655271e+01 -5.68199960e+00 -7.63241184e+00 7 -1.64034417e+00 5.33623940e+00 -5.85114851e+00 | -1.64034417e+00 5.33623940e+00 -5.85114851e+00 8 6.86202097e+00 2.15219734e+01 1.18091169e+01 | 6.86202097e+00 2.15219734e+01 1.18091169e+01 9 8.84385029e+00 -2.11762132e+01 1.67444342e+00 | 8.84385029e+00 -2.11762132e+01 1.67444342e+00 10 -1.40655271e+01 -5.68199960e+00 -7.63241184e+00 | -1.40655271e+01 -5.68199960e+00 -7.63241184e+00 11 -1.64034417e+00 5.33623940e+00 -5.85114851e+00 | -1.64034417e+00 5.33623940e+00 -5.85114851e+00 12 6.86202097e+00 2.15219734e+01 1.18091169e+01 | 6.86202097e+00 2.15219734e+01 1.18091169e+01 13 8.84385029e+00 -2.11762132e+01 1.67444342e+00 | 8.84385029e+00 -2.11762132e+01 1.67444342e+00 14 -1.40655271e+01 -5.68199960e+00 -7.63241184e+00 | -1.40655271e+01 -5.68199960e+00 -7.63241184e+00 15 -1.64034417e+00 5.33623940e+00 -5.85114851e+00 | -1.64034417e+00 5.33623940e+00 -5.85114851e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-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)) = 76.45325124207973 2^p V(r_1,...,r_N) = 76.45325124207969 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 1.06416217e+01 8.89837829e+00 2.12773415e+01 | 1.06416217e+01 8.89837829e+00 2.12773415e+01 1 1.09753211e+01 -2.17079463e+01 -3.70271790e+01 | 1.09753211e+01 -2.17079463e+01 -3.70271790e+01 2 -2.02367338e+01 3.17528617e-01 1.34015031e+01 | -2.02367338e+01 3.17528617e-01 1.34015031e+01 3 -1.38020903e+00 1.24920394e+01 2.34833430e+00 | -1.38020903e+00 1.24920394e+01 2.34833430e+00 4 1.06416217e+01 8.89837829e+00 2.12773415e+01 | 1.06416217e+01 8.89837829e+00 2.12773415e+01 5 1.09753211e+01 -2.17079463e+01 -3.70271790e+01 | 1.09753211e+01 -2.17079463e+01 -3.70271790e+01 6 -2.02367338e+01 3.17528617e-01 1.34015031e+01 | -2.02367338e+01 3.17528617e-01 1.34015031e+01 7 -1.38020903e+00 1.24920394e+01 2.34833430e+00 | -1.38020903e+00 1.24920394e+01 2.34833430e+00 8 1.06416217e+01 8.89837829e+00 2.12773415e+01 | 1.06416217e+01 8.89837829e+00 2.12773415e+01 9 1.09753211e+01 -2.17079463e+01 -3.70271790e+01 | 1.09753211e+01 -2.17079463e+01 -3.70271790e+01 10 -2.02367338e+01 3.17528617e-01 1.34015031e+01 | -2.02367338e+01 3.17528617e-01 1.34015031e+01 11 -1.38020903e+00 1.24920394e+01 2.34833430e+00 | -1.38020903e+00 1.24920394e+01 2.34833430e+00 12 1.06416217e+01 8.89837829e+00 2.12773415e+01 | 1.06416217e+01 8.89837829e+00 2.12773415e+01 13 1.09753211e+01 -2.17079463e+01 -3.70271790e+01 | 1.09753211e+01 -2.17079463e+01 -3.70271790e+01 14 -2.02367338e+01 3.17528617e-01 1.34015031e+01 | -2.02367338e+01 3.17528617e-01 1.34015031e+01 15 -1.38020903e+00 1.24920394e+01 2.34833430e+00 | -1.38020903e+00 1.24920394e+01 2.34833430e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20.507408415216492 2^p V(r_1,...,r_N) = 20.50740841521649 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 1.37601815e+01 3.44459409e+00 7.10921619e+00 | 1.37601815e+01 3.44459409e+00 7.10921619e+00 1 -1.81323172e+01 9.93073616e+00 -1.23780505e+01 | -1.81323172e+01 9.93073616e+00 -1.23780505e+01 2 -9.08435435e+00 -8.29919276e+00 6.64949178e+00 | -9.08435435e+00 -8.29919276e+00 6.64949178e+00 3 1.34564900e+01 -5.07613748e+00 -1.38065745e+00 | 1.34564900e+01 -5.07613748e+00 -1.38065745e+00 4 1.37601815e+01 3.44459409e+00 7.10921619e+00 | 1.37601815e+01 3.44459409e+00 7.10921619e+00 5 -1.81323172e+01 9.93073616e+00 -1.23780505e+01 | -1.81323172e+01 9.93073616e+00 -1.23780505e+01 6 -9.08435435e+00 -8.29919276e+00 6.64949178e+00 | -9.08435435e+00 -8.29919276e+00 6.64949178e+00 7 1.34564900e+01 -5.07613748e+00 -1.38065745e+00 | 1.34564900e+01 -5.07613748e+00 -1.38065745e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-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)) = 86.39239482991093 2^p V(r_1,...,r_N) = 86.39239482991097 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 -1.26233420e+01 -6.97045533e+00 1.51602270e+01 | -1.26233420e+01 -6.97045533e+00 1.51602270e+01 1 2.59438024e+01 -8.83766406e+00 3.76731547e-01 | 2.59438024e+01 -8.83766406e+00 3.76731547e-01 2 -4.50045301e+00 3.55980073e+01 -3.00570368e+00 | -4.50045301e+00 3.55980073e+01 -3.00570368e+00 3 -8.82000737e+00 -1.97898879e+01 -1.25312549e+01 | -8.82000737e+00 -1.97898879e+01 -1.25312549e+01 4 -1.26233420e+01 -6.97045533e+00 1.51602270e+01 | -1.26233420e+01 -6.97045533e+00 1.51602270e+01 5 2.59438024e+01 -8.83766406e+00 3.76731547e-01 | 2.59438024e+01 -8.83766406e+00 3.76731547e-01 6 -4.50045301e+00 3.55980073e+01 -3.00570368e+00 | -4.50045301e+00 3.55980073e+01 -3.00570368e+00 7 -8.82000737e+00 -1.97898879e+01 -1.25312549e+01 | -8.82000737e+00 -1.97898879e+01 -1.25312549e+01 8 -1.26233420e+01 -6.97045533e+00 1.51602270e+01 | -1.26233420e+01 -6.97045533e+00 1.51602270e+01 9 2.59438024e+01 -8.83766406e+00 3.76731547e-01 | 2.59438024e+01 -8.83766406e+00 3.76731547e-01 10 -4.50045301e+00 3.55980073e+01 -3.00570368e+00 | -4.50045301e+00 3.55980073e+01 -3.00570368e+00 11 -8.82000737e+00 -1.97898879e+01 -1.25312549e+01 | -8.82000737e+00 -1.97898879e+01 -1.25312549e+01 12 -1.26233420e+01 -6.97045533e+00 1.51602270e+01 | -1.26233420e+01 -6.97045533e+00 1.51602270e+01 13 2.59438024e+01 -8.83766406e+00 3.76731547e-01 | 2.59438024e+01 -8.83766406e+00 3.76731547e-01 14 -4.50045301e+00 3.55980073e+01 -3.00570368e+00 | -4.50045301e+00 3.55980073e+01 -3.00570368e+00 15 -8.82000737e+00 -1.97898879e+01 -1.25312549e+01 | -8.82000737e+00 -1.97898879e+01 -1.25312549e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-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)) = 19.607699400782515 2^p V(r_1,...,r_N) = 19.60769940078253 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 3.55619446e+00 -6.20364228e+00 -2.14579494e+01 | 3.55619446e+00 -6.20364228e+00 -2.14579494e+01 1 -4.10285426e+00 1.63254518e+01 2.70998445e+00 | -4.10285426e+00 1.63254518e+01 2.70998445e+00 2 -3.52457786e+00 -1.19503880e+01 -9.04695438e+00 | -3.52457786e+00 -1.19503880e+01 -9.04695438e+00 3 4.07123766e+00 1.82857857e+00 2.77949194e+01 | 4.07123766e+00 1.82857857e+00 2.77949194e+01 4 3.55619446e+00 -6.20364228e+00 -2.14579494e+01 | 3.55619446e+00 -6.20364228e+00 -2.14579494e+01 5 -4.10285426e+00 1.63254518e+01 2.70998445e+00 | -4.10285426e+00 1.63254518e+01 2.70998445e+00 6 -3.52457786e+00 -1.19503880e+01 -9.04695438e+00 | -3.52457786e+00 -1.19503880e+01 -9.04695438e+00 7 4.07123766e+00 1.82857857e+00 2.77949194e+01 | 4.07123766e+00 1.82857857e+00 2.77949194e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-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)) = 31.525809100613174 2^p V(r_1,...,r_N) = 31.525809100613174 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 -1.50907007e+01 3.54952610e+00 -2.02133363e+00 | -1.50907007e+01 3.54952610e+00 -2.02133363e+00 1 7.57266746e+00 1.13425473e+01 8.21410188e+00 | 7.57266746e+00 1.13425473e+01 8.21410188e+00 2 5.02432756e+00 -1.81355598e+00 7.49194737e+00 | 5.02432756e+00 -1.81355598e+00 7.49194737e+00 3 2.49370565e+00 -1.30785175e+01 -1.36847156e+01 | 2.49370565e+00 -1.30785175e+01 -1.36847156e+01 4 -1.50907007e+01 3.54952610e+00 -2.02133363e+00 | -1.50907007e+01 3.54952610e+00 -2.02133363e+00 5 7.57266746e+00 1.13425473e+01 8.21410188e+00 | 7.57266746e+00 1.13425473e+01 8.21410188e+00 6 5.02432756e+00 -1.81355598e+00 7.49194737e+00 | 5.02432756e+00 -1.81355598e+00 7.49194737e+00 7 2.49370565e+00 -1.30785175e+01 -1.36847156e+01 | 2.49370565e+00 -1.30785175e+01 -1.36847156e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTT (Configuration in file "config-Ti-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)) = 499.2074913341234 2^p V(r_1,...,r_N) = 499.2074913341242 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 -6.82173186e+00 8.61965725e+00 2.67187777e+01 | -6.82173186e+00 8.61965725e+00 2.67187777e+01 1 -1.08607924e+00 1.20429401e+01 -1.13660857e+01 | -1.08607924e+00 1.20429401e+01 -1.13660857e+01 2 4.53330141e+01 3.46483209e+01 -6.05154830e+00 | 4.53330141e+01 3.46483209e+01 -6.05154830e+00 3 -3.74252030e+01 -5.53109183e+01 -9.30114373e+00 | -3.74252030e+01 -5.53109183e+01 -9.30114373e+00 4 -6.82173186e+00 8.61965725e+00 2.67187777e+01 | -6.82173186e+00 8.61965725e+00 2.67187777e+01 5 -1.08607924e+00 1.20429401e+01 -1.13660857e+01 | -1.08607924e+00 1.20429401e+01 -1.13660857e+01 6 4.53330141e+01 3.46483209e+01 -6.05154830e+00 | 4.53330141e+01 3.46483209e+01 -6.05154830e+00 7 -3.74252030e+01 -5.53109183e+01 -9.30114373e+00 | -3.74252030e+01 -5.53109183e+01 -9.30114373e+00 8 -6.82173186e+00 8.61965725e+00 2.67187777e+01 | -6.82173186e+00 8.61965725e+00 2.67187777e+01 9 -1.08607924e+00 1.20429401e+01 -1.13660857e+01 | -1.08607924e+00 1.20429401e+01 -1.13660857e+01 10 4.53330141e+01 3.46483209e+01 -6.05154830e+00 | 4.53330141e+01 3.46483209e+01 -6.05154830e+00 11 -3.74252030e+01 -5.53109183e+01 -9.30114373e+00 | -3.74252030e+01 -5.53109183e+01 -9.30114373e+00 12 -6.82173186e+00 8.61965725e+00 2.67187777e+01 | -6.82173186e+00 8.61965725e+00 2.67187777e+01 13 -1.08607924e+00 1.20429401e+01 -1.13660857e+01 | -1.08607924e+00 1.20429401e+01 -1.13660857e+01 14 4.53330141e+01 3.46483209e+01 -6.05154830e+00 | 4.53330141e+01 3.46483209e+01 -6.05154830e+00 15 -3.74252030e+01 -5.53109183e+01 -9.30114373e+00 | -3.74252030e+01 -5.53109183e+01 -9.30114373e+00 16 -6.82173186e+00 8.61965725e+00 2.67187777e+01 | -6.82173186e+00 8.61965725e+00 2.67187777e+01 17 -1.08607924e+00 1.20429401e+01 -1.13660857e+01 | -1.08607924e+00 1.20429401e+01 -1.13660857e+01 18 4.53330141e+01 3.46483209e+01 -6.05154830e+00 | 4.53330141e+01 3.46483209e+01 -6.05154830e+00 19 -3.74252030e+01 -5.53109183e+01 -9.30114373e+00 | -3.74252030e+01 -5.53109183e+01 -9.30114373e+00 20 -6.82173186e+00 8.61965725e+00 2.67187777e+01 | -6.82173186e+00 8.61965725e+00 2.67187777e+01 21 -1.08607924e+00 1.20429401e+01 -1.13660857e+01 | -1.08607924e+00 1.20429401e+01 -1.13660857e+01 22 4.53330141e+01 3.46483209e+01 -6.05154830e+00 | 4.53330141e+01 3.46483209e+01 -6.05154830e+00 23 -3.74252030e+01 -5.53109183e+01 -9.30114373e+00 | -3.74252030e+01 -5.53109183e+01 -9.30114373e+00 24 -6.82173186e+00 8.61965725e+00 2.67187777e+01 | -6.82173186e+00 8.61965725e+00 2.67187777e+01 25 -1.08607924e+00 1.20429401e+01 -1.13660857e+01 | -1.08607924e+00 1.20429401e+01 -1.13660857e+01 26 4.53330141e+01 3.46483209e+01 -6.05154830e+00 | 4.53330141e+01 3.46483209e+01 -6.05154830e+00 27 -3.74252030e+01 -5.53109183e+01 -9.30114373e+00 | -3.74252030e+01 -5.53109183e+01 -9.30114373e+00 28 -6.82173186e+00 8.61965725e+00 2.67187777e+01 | -6.82173186e+00 8.61965725e+00 2.67187777e+01 29 -1.08607924e+00 1.20429401e+01 -1.13660857e+01 | -1.08607924e+00 1.20429401e+01 -1.13660857e+01 30 4.53330141e+01 3.46483209e+01 -6.05154830e+00 | 4.53330141e+01 3.46483209e+01 -6.05154830e+00 31 -3.74252030e+01 -5.53109183e+01 -9.30114373e+00 | -3.74252030e+01 -5.53109183e+01 -9.30114373e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-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)) = 160.0441238589502 2^p V(r_1,...,r_N) = 160.0441238589501 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 -6.96883370e+00 5.67022932e+00 -4.73995855e+01 | -6.96883370e+00 5.67022932e+00 -4.73995855e+01 1 -6.80189021e+00 -1.70589445e+01 -4.50449677e+01 | -6.80189021e+00 -1.70589445e+01 -4.50449677e+01 2 1.40935623e+01 -8.14769551e-01 5.69600534e+01 | 1.40935623e+01 -8.14769551e-01 5.69600534e+01 3 -3.22838410e-01 1.22034847e+01 3.54844997e+01 | -3.22838410e-01 1.22034847e+01 3.54844997e+01 4 -6.96883370e+00 5.67022932e+00 -4.73995855e+01 | -6.96883370e+00 5.67022932e+00 -4.73995855e+01 5 -6.80189021e+00 -1.70589445e+01 -4.50449677e+01 | -6.80189021e+00 -1.70589445e+01 -4.50449677e+01 6 1.40935623e+01 -8.14769551e-01 5.69600534e+01 | 1.40935623e+01 -8.14769551e-01 5.69600534e+01 7 -3.22838410e-01 1.22034847e+01 3.54844997e+01 | -3.22838410e-01 1.22034847e+01 3.54844997e+01 8 -6.96883370e+00 5.67022932e+00 -4.73995855e+01 | -6.96883370e+00 5.67022932e+00 -4.73995855e+01 9 -6.80189021e+00 -1.70589445e+01 -4.50449677e+01 | -6.80189021e+00 -1.70589445e+01 -4.50449677e+01 10 1.40935623e+01 -8.14769551e-01 5.69600534e+01 | 1.40935623e+01 -8.14769551e-01 5.69600534e+01 11 -3.22838410e-01 1.22034847e+01 3.54844997e+01 | -3.22838410e-01 1.22034847e+01 3.54844997e+01 12 -6.96883370e+00 5.67022932e+00 -4.73995855e+01 | -6.96883370e+00 5.67022932e+00 -4.73995855e+01 13 -6.80189021e+00 -1.70589445e+01 -4.50449677e+01 | -6.80189021e+00 -1.70589445e+01 -4.50449677e+01 14 1.40935623e+01 -8.14769551e-01 5.69600534e+01 | 1.40935623e+01 -8.14769551e-01 5.69600534e+01 15 -3.22838410e-01 1.22034847e+01 3.54844997e+01 | -3.22838410e-01 1.22034847e+01 3.54844997e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-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)) = 122.95046617419406 2^p V(r_1,...,r_N) = 122.95046617419399 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 -2.51959851e+01 -2.52824624e+01 2.36021835e+01 | -2.51959851e+01 -2.52824624e+01 2.36021835e+01 1 2.58406774e+01 2.53617821e+01 -1.22902469e+01 | 2.58406774e+01 2.53617821e+01 -1.22902469e+01 2 3.42501859e+01 -3.44849342e+01 -2.20521316e+01 | 3.42501859e+01 -3.44849342e+01 -2.20521316e+01 3 -3.48948782e+01 3.44056145e+01 1.07401950e+01 | -3.48948782e+01 3.44056145e+01 1.07401950e+01 4 -2.51959851e+01 -2.52824624e+01 2.36021835e+01 | -2.51959851e+01 -2.52824624e+01 2.36021835e+01 5 2.58406774e+01 2.53617821e+01 -1.22902469e+01 | 2.58406774e+01 2.53617821e+01 -1.22902469e+01 6 3.42501859e+01 -3.44849342e+01 -2.20521316e+01 | 3.42501859e+01 -3.44849342e+01 -2.20521316e+01 7 -3.48948782e+01 3.44056145e+01 1.07401950e+01 | -3.48948782e+01 3.44056145e+01 1.07401950e+01 8 -2.51959851e+01 -2.52824624e+01 2.36021835e+01 | -2.51959851e+01 -2.52824624e+01 2.36021835e+01 9 2.58406774e+01 2.53617821e+01 -1.22902469e+01 | 2.58406774e+01 2.53617821e+01 -1.22902469e+01 10 3.42501859e+01 -3.44849342e+01 -2.20521316e+01 | 3.42501859e+01 -3.44849342e+01 -2.20521316e+01 11 -3.48948782e+01 3.44056145e+01 1.07401950e+01 | -3.48948782e+01 3.44056145e+01 1.07401950e+01 12 -2.51959851e+01 -2.52824624e+01 2.36021835e+01 | -2.51959851e+01 -2.52824624e+01 2.36021835e+01 13 2.58406774e+01 2.53617821e+01 -1.22902469e+01 | 2.58406774e+01 2.53617821e+01 -1.22902469e+01 14 3.42501859e+01 -3.44849342e+01 -2.20521316e+01 | 3.42501859e+01 -3.44849342e+01 -2.20521316e+01 15 -3.48948782e+01 3.44056145e+01 1.07401950e+01 | -3.48948782e+01 3.44056145e+01 1.07401950e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-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)) = 62.08237607059025 2^p V(r_1,...,r_N) = 62.08237607059028 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 -1.33793149e+01 -2.82277562e+01 -4.34290995e+01 | -1.33793149e+01 -2.82277562e+01 -4.34290995e+01 1 -1.57460773e+01 3.62683720e+01 -4.41777015e+01 | -1.57460773e+01 3.62683720e+01 -4.41777015e+01 2 5.05623447e+00 -3.73222088e+01 4.20315759e+01 | 5.05623447e+00 -3.73222088e+01 4.20315759e+01 3 2.40691577e+01 2.92815929e+01 4.55752251e+01 | 2.40691577e+01 2.92815929e+01 4.55752251e+01 4 -1.33793149e+01 -2.82277562e+01 -4.34290995e+01 | -1.33793149e+01 -2.82277562e+01 -4.34290995e+01 5 -1.57460773e+01 3.62683720e+01 -4.41777015e+01 | -1.57460773e+01 3.62683720e+01 -4.41777015e+01 6 5.05623447e+00 -3.73222088e+01 4.20315759e+01 | 5.05623447e+00 -3.73222088e+01 4.20315759e+01 7 2.40691577e+01 2.92815929e+01 4.55752251e+01 | 2.40691577e+01 2.92815929e+01 4.55752251e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-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)) = 126.67048984446622 2^p V(r_1,...,r_N) = 126.67048984446623 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 -3.10179326e+01 -5.05357887e+00 2.10833563e+01 | -3.10179326e+01 -5.05357887e+00 2.10833563e+01 1 4.03398784e+01 -1.74684539e+01 2.56673316e+01 | 4.03398784e+01 -1.74684539e+01 2.56673316e+01 2 3.00755871e+01 1.61833215e+01 -1.40012134e+01 | 3.00755871e+01 1.61833215e+01 -1.40012134e+01 3 -3.93975329e+01 6.33871134e+00 -3.27494745e+01 | -3.93975329e+01 6.33871134e+00 -3.27494745e+01 4 -3.10179326e+01 -5.05357887e+00 2.10833563e+01 | -3.10179326e+01 -5.05357887e+00 2.10833563e+01 5 4.03398784e+01 -1.74684539e+01 2.56673316e+01 | 4.03398784e+01 -1.74684539e+01 2.56673316e+01 6 3.00755871e+01 1.61833215e+01 -1.40012134e+01 | 3.00755871e+01 1.61833215e+01 -1.40012134e+01 7 -3.93975329e+01 6.33871134e+00 -3.27494745e+01 | -3.93975329e+01 6.33871134e+00 -3.27494745e+01 8 -3.10179326e+01 -5.05357887e+00 2.10833563e+01 | -3.10179326e+01 -5.05357887e+00 2.10833563e+01 9 4.03398784e+01 -1.74684539e+01 2.56673316e+01 | 4.03398784e+01 -1.74684539e+01 2.56673316e+01 10 3.00755871e+01 1.61833215e+01 -1.40012134e+01 | 3.00755871e+01 1.61833215e+01 -1.40012134e+01 11 -3.93975329e+01 6.33871134e+00 -3.27494745e+01 | -3.93975329e+01 6.33871134e+00 -3.27494745e+01 12 -3.10179326e+01 -5.05357887e+00 2.10833563e+01 | -3.10179326e+01 -5.05357887e+00 2.10833563e+01 13 4.03398784e+01 -1.74684539e+01 2.56673316e+01 | 4.03398784e+01 -1.74684539e+01 2.56673316e+01 14 3.00755871e+01 1.61833215e+01 -1.40012134e+01 | 3.00755871e+01 1.61833215e+01 -1.40012134e+01 15 -3.93975329e+01 6.33871134e+00 -3.27494745e+01 | -3.93975329e+01 6.33871134e+00 -3.27494745e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-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)) = 101.13541710128342 2^p V(r_1,...,r_N) = 101.13541710128342 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 -5.50232045e+01 -3.98978758e+01 -4.78165663e+01 | -5.50232045e+01 -3.98978758e+01 -4.78165663e+01 1 6.17964655e+01 5.13997889e+01 -6.47214942e+01 | 6.17964655e+01 5.13997889e+01 -6.47214942e+01 2 3.47894505e+01 -3.55210586e+01 5.98344184e+01 | 3.47894505e+01 -3.55210586e+01 5.98344184e+01 3 -4.15627115e+01 2.40191455e+01 5.27036420e+01 | -4.15627115e+01 2.40191455e+01 5.27036420e+01 4 -5.50232045e+01 -3.98978758e+01 -4.78165663e+01 | -5.50232045e+01 -3.98978758e+01 -4.78165663e+01 5 6.17964655e+01 5.13997889e+01 -6.47214942e+01 | 6.17964655e+01 5.13997889e+01 -6.47214942e+01 6 3.47894505e+01 -3.55210586e+01 5.98344184e+01 | 3.47894505e+01 -3.55210586e+01 5.98344184e+01 7 -4.15627115e+01 2.40191455e+01 5.27036420e+01 | -4.15627115e+01 2.40191455e+01 5.27036420e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-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)) = 78.8976352181685 2^p V(r_1,...,r_N) = 78.8976352181685 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 -5.55440964e+01 -3.70576199e+01 -1.12268152e+01 | -5.55440964e+01 -3.70576199e+01 -1.12268152e+01 1 5.34344975e+01 3.65171962e+01 2.19631984e+01 | 5.34344975e+01 3.65171962e+01 2.19631984e+01 2 5.00114491e+01 -2.76037593e+01 2.02543958e+01 | 5.00114491e+01 -2.76037593e+01 2.02543958e+01 3 -4.79018502e+01 2.81441830e+01 -3.09907790e+01 | -4.79018502e+01 2.81441830e+01 -3.09907790e+01 4 -5.55440964e+01 -3.70576199e+01 -1.12268152e+01 | -5.55440964e+01 -3.70576199e+01 -1.12268152e+01 5 5.34344975e+01 3.65171962e+01 2.19631984e+01 | 5.34344975e+01 3.65171962e+01 2.19631984e+01 6 5.00114491e+01 -2.76037593e+01 2.02543958e+01 | 5.00114491e+01 -2.76037593e+01 2.02543958e+01 7 -4.79018502e+01 2.81441830e+01 -3.09907790e+01 | -4.79018502e+01 2.81441830e+01 -3.09907790e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al N Ti, PBC = TTT (Configuration in file "config-AlNTi-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)) = 36.043032763978516 2^p V(r_1,...,r_N) = 36.04303276397875 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 -1.73365584e+01 3.48242669e+01 1.69175017e+01 | -1.73365584e+01 3.48242669e+01 1.69175017e+01 1 9.22688451e+00 -2.03029297e+01 4.64731026e+00 | 9.22688451e+00 -2.03029297e+01 4.64731026e+00 2 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 | 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 3 5.91041870e+00 -1.39320920e+01 -1.09341094e+01 | 5.91041870e+00 -1.39320920e+01 -1.09341094e+01 4 -1.73365584e+01 3.48242669e+01 1.69175017e+01 | -1.73365584e+01 3.48242669e+01 1.69175017e+01 5 9.22688451e+00 -2.03029297e+01 4.64731026e+00 | 9.22688451e+00 -2.03029297e+01 4.64731026e+00 6 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 | 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 7 5.91041870e+00 -1.39320920e+01 -1.09341094e+01 | 5.91041870e+00 -1.39320920e+01 -1.09341094e+01 8 -1.73365584e+01 3.48242669e+01 1.69175017e+01 | -1.73365584e+01 3.48242669e+01 1.69175017e+01 9 9.22688451e+00 -2.03029297e+01 4.64731026e+00 | 9.22688451e+00 -2.03029297e+01 4.64731026e+00 10 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 | 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 11 5.91041870e+00 -1.39320920e+01 -1.09341094e+01 | 5.91041870e+00 -1.39320920e+01 -1.09341094e+01 12 -1.73365584e+01 3.48242669e+01 1.69175017e+01 | -1.73365584e+01 3.48242669e+01 1.69175017e+01 13 9.22688451e+00 -2.03029297e+01 4.64731026e+00 | 9.22688451e+00 -2.03029297e+01 4.64731026e+00 14 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 | 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 15 5.91041870e+00 -1.39320920e+01 -1.09341094e+01 | 5.91041870e+00 -1.39320920e+01 -1.09341094e+01 16 -1.73365584e+01 3.48242669e+01 1.69175017e+01 | -1.73365584e+01 3.48242669e+01 1.69175017e+01 17 9.22688451e+00 -2.03029297e+01 4.64731026e+00 | 9.22688451e+00 -2.03029297e+01 4.64731026e+00 18 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 | 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 19 5.91041870e+00 -1.39320920e+01 -1.09341094e+01 | 5.91041870e+00 -1.39320920e+01 -1.09341094e+01 20 -1.73365584e+01 3.48242669e+01 1.69175017e+01 | -1.73365584e+01 3.48242669e+01 1.69175017e+01 21 9.22688451e+00 -2.03029297e+01 4.64731026e+00 | 9.22688451e+00 -2.03029297e+01 4.64731026e+00 22 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 | 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 23 5.91041870e+00 -1.39320920e+01 -1.09341094e+01 | 5.91041870e+00 -1.39320920e+01 -1.09341094e+01 24 -1.73365584e+01 3.48242669e+01 1.69175017e+01 | -1.73365584e+01 3.48242669e+01 1.69175017e+01 25 9.22688451e+00 -2.03029297e+01 4.64731026e+00 | 9.22688451e+00 -2.03029297e+01 4.64731026e+00 26 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 | 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 27 5.91041870e+00 -1.39320920e+01 -1.09341094e+01 | 5.91041870e+00 -1.39320920e+01 -1.09341094e+01 28 -1.73365584e+01 3.48242669e+01 1.69175017e+01 | -1.73365584e+01 3.48242669e+01 1.69175017e+01 29 9.22688451e+00 -2.03029297e+01 4.64731026e+00 | 9.22688451e+00 -2.03029297e+01 4.64731026e+00 30 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 | 2.19925516e+00 -5.89245151e-01 -1.06307026e+01 31 5.91041870e+00 -1.39320920e+01 -1.09341094e+01 | 5.91041870e+00 -1.39320920e+01 -1.09341094e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al N Ti, PBC = TTF (Configuration in file "config-AlNTi-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)) = 70.95736852478765 2^p V(r_1,...,r_N) = 70.95736852478771 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 2.00847846e+01 -2.02772370e+01 -5.33241877e+01 | 2.00847846e+01 -2.02772370e+01 -5.33241877e+01 1 -1.12491845e+01 2.09080537e+01 -1.01979840e+01 | -1.12491845e+01 2.09080537e+01 -1.01979840e+01 2 -3.01198016e+00 -1.78064419e+01 3.62229646e+01 | -3.01198016e+00 -1.78064419e+01 3.62229646e+01 3 -5.82361997e+00 1.71756251e+01 2.72992071e+01 | -5.82361997e+00 1.71756251e+01 2.72992071e+01 4 2.00847846e+01 -2.02772370e+01 -5.33241877e+01 | 2.00847846e+01 -2.02772370e+01 -5.33241877e+01 5 -1.12491845e+01 2.09080537e+01 -1.01979840e+01 | -1.12491845e+01 2.09080537e+01 -1.01979840e+01 6 -3.01198016e+00 -1.78064419e+01 3.62229646e+01 | -3.01198016e+00 -1.78064419e+01 3.62229646e+01 7 -5.82361997e+00 1.71756251e+01 2.72992071e+01 | -5.82361997e+00 1.71756251e+01 2.72992071e+01 8 2.00847846e+01 -2.02772370e+01 -5.33241877e+01 | 2.00847846e+01 -2.02772370e+01 -5.33241877e+01 9 -1.12491845e+01 2.09080537e+01 -1.01979840e+01 | -1.12491845e+01 2.09080537e+01 -1.01979840e+01 10 -3.01198016e+00 -1.78064419e+01 3.62229646e+01 | -3.01198016e+00 -1.78064419e+01 3.62229646e+01 11 -5.82361997e+00 1.71756251e+01 2.72992071e+01 | -5.82361997e+00 1.71756251e+01 2.72992071e+01 12 2.00847846e+01 -2.02772370e+01 -5.33241877e+01 | 2.00847846e+01 -2.02772370e+01 -5.33241877e+01 13 -1.12491845e+01 2.09080537e+01 -1.01979840e+01 | -1.12491845e+01 2.09080537e+01 -1.01979840e+01 14 -3.01198016e+00 -1.78064419e+01 3.62229646e+01 | -3.01198016e+00 -1.78064419e+01 3.62229646e+01 15 -5.82361997e+00 1.71756251e+01 2.72992071e+01 | -5.82361997e+00 1.71756251e+01 2.72992071e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al N Ti, PBC = TFT (Configuration in file "config-AlNTi-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)) = 35.08919286451087 2^p V(r_1,...,r_N) = 35.08919286451086 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 5.03349203e+00 -6.54699432e+00 -5.88839120e-01 | 5.03349203e+00 -6.54699432e+00 -5.88839120e-01 1 -1.79770921e+01 3.29348664e+01 -3.33331884e+01 | -1.79770921e+01 3.29348664e+01 -3.33331884e+01 2 -1.63664190e+01 -6.01765453e+01 2.36291456e+01 | -1.63664190e+01 -6.01765453e+01 2.36291456e+01 3 2.93100190e+01 3.37886732e+01 1.02928820e+01 | 2.93100190e+01 3.37886732e+01 1.02928820e+01 4 5.03349203e+00 -6.54699432e+00 -5.88839120e-01 | 5.03349203e+00 -6.54699432e+00 -5.88839120e-01 5 -1.79770921e+01 3.29348664e+01 -3.33331884e+01 | -1.79770921e+01 3.29348664e+01 -3.33331884e+01 6 -1.63664190e+01 -6.01765453e+01 2.36291456e+01 | -1.63664190e+01 -6.01765453e+01 2.36291456e+01 7 2.93100190e+01 3.37886732e+01 1.02928820e+01 | 2.93100190e+01 3.37886732e+01 1.02928820e+01 8 5.03349203e+00 -6.54699432e+00 -5.88839120e-01 | 5.03349203e+00 -6.54699432e+00 -5.88839120e-01 9 -1.79770921e+01 3.29348664e+01 -3.33331884e+01 | -1.79770921e+01 3.29348664e+01 -3.33331884e+01 10 -1.63664190e+01 -6.01765453e+01 2.36291456e+01 | -1.63664190e+01 -6.01765453e+01 2.36291456e+01 11 2.93100190e+01 3.37886732e+01 1.02928820e+01 | 2.93100190e+01 3.37886732e+01 1.02928820e+01 12 5.03349203e+00 -6.54699432e+00 -5.88839120e-01 | 5.03349203e+00 -6.54699432e+00 -5.88839120e-01 13 -1.79770921e+01 3.29348664e+01 -3.33331884e+01 | -1.79770921e+01 3.29348664e+01 -3.33331884e+01 14 -1.63664190e+01 -6.01765453e+01 2.36291456e+01 | -1.63664190e+01 -6.01765453e+01 2.36291456e+01 15 2.93100190e+01 3.37886732e+01 1.02928820e+01 | 2.93100190e+01 3.37886732e+01 1.02928820e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al N Ti, PBC = TFF (Configuration in file "config-AlNTi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.426192449238777 2^p V(r_1,...,r_N) = 7.426192449238769 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 1.22188240e+00 -1.82841050e+00 -2.41205984e+00 | 1.22188240e+00 -1.82841050e+00 -2.41205984e+00 1 1.36103119e+01 3.79449032e+00 -3.05146460e+01 | 1.36103119e+01 3.79449032e+00 -3.05146460e+01 2 1.56226838e+01 -3.08010115e+01 1.07995820e+01 | 1.56226838e+01 -3.08010115e+01 1.07995820e+01 3 -3.04548781e+01 2.88349316e+01 2.21271239e+01 | -3.04548781e+01 2.88349316e+01 2.21271239e+01 4 1.22188240e+00 -1.82841050e+00 -2.41205984e+00 | 1.22188240e+00 -1.82841050e+00 -2.41205984e+00 5 1.36103119e+01 3.79449032e+00 -3.05146460e+01 | 1.36103119e+01 3.79449032e+00 -3.05146460e+01 6 1.56226838e+01 -3.08010115e+01 1.07995820e+01 | 1.56226838e+01 -3.08010115e+01 1.07995820e+01 7 -3.04548781e+01 2.88349316e+01 2.21271239e+01 | -3.04548781e+01 2.88349316e+01 2.21271239e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al N Ti, PBC = FTT (Configuration in file "config-AlNTi-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)) = 20.118437845314098 2^p V(r_1,...,r_N) = 20.118437845314087 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 -3.32509505e+01 4.40519464e+00 -2.32982155e+01 | -3.32509505e+01 4.40519464e+00 -2.32982155e+01 1 6.21164238e+00 -3.28375281e+00 -9.41789816e+00 | 6.21164238e+00 -3.28375281e+00 -9.41789816e+00 2 5.12419459e+01 1.33495876e+01 2.07861496e+01 | 5.12419459e+01 1.33495876e+01 2.07861496e+01 3 -2.42026378e+01 -1.44710294e+01 1.19299641e+01 | -2.42026378e+01 -1.44710294e+01 1.19299641e+01 4 -3.32509505e+01 4.40519464e+00 -2.32982155e+01 | -3.32509505e+01 4.40519464e+00 -2.32982155e+01 5 6.21164238e+00 -3.28375281e+00 -9.41789816e+00 | 6.21164238e+00 -3.28375281e+00 -9.41789816e+00 6 5.12419459e+01 1.33495876e+01 2.07861496e+01 | 5.12419459e+01 1.33495876e+01 2.07861496e+01 7 -2.42026378e+01 -1.44710294e+01 1.19299641e+01 | -2.42026378e+01 -1.44710294e+01 1.19299641e+01 8 -3.32509505e+01 4.40519464e+00 -2.32982155e+01 | -3.32509505e+01 4.40519464e+00 -2.32982155e+01 9 6.21164238e+00 -3.28375281e+00 -9.41789816e+00 | 6.21164238e+00 -3.28375281e+00 -9.41789816e+00 10 5.12419459e+01 1.33495876e+01 2.07861496e+01 | 5.12419459e+01 1.33495876e+01 2.07861496e+01 11 -2.42026378e+01 -1.44710294e+01 1.19299641e+01 | -2.42026378e+01 -1.44710294e+01 1.19299641e+01 12 -3.32509505e+01 4.40519464e+00 -2.32982155e+01 | -3.32509505e+01 4.40519464e+00 -2.32982155e+01 13 6.21164238e+00 -3.28375281e+00 -9.41789816e+00 | 6.21164238e+00 -3.28375281e+00 -9.41789816e+00 14 5.12419459e+01 1.33495876e+01 2.07861496e+01 | 5.12419459e+01 1.33495876e+01 2.07861496e+01 15 -2.42026378e+01 -1.44710294e+01 1.19299641e+01 | -2.42026378e+01 -1.44710294e+01 1.19299641e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al N Ti, PBC = FTF (Configuration in file "config-AlNTi-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)) = 5.239392080583532 2^p V(r_1,...,r_N) = 5.239392080583535 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 -1.37125887e+01 -1.68104169e+01 -2.63375247e+01 | -1.37125887e+01 -1.68104169e+01 -2.63375247e+01 1 6.45544627e+00 1.29941023e+01 -1.41613901e+01 | 6.45544627e+00 1.29941023e+01 -1.41613901e+01 2 2.65519777e+01 -1.35451817e+01 1.61690069e+01 | 2.65519777e+01 -1.35451817e+01 1.61690069e+01 3 -1.92948353e+01 1.73614963e+01 2.43299080e+01 | -1.92948353e+01 1.73614963e+01 2.43299080e+01 4 -1.37125887e+01 -1.68104169e+01 -2.63375247e+01 | -1.37125887e+01 -1.68104169e+01 -2.63375247e+01 5 6.45544627e+00 1.29941023e+01 -1.41613901e+01 | 6.45544627e+00 1.29941023e+01 -1.41613901e+01 6 2.65519777e+01 -1.35451817e+01 1.61690069e+01 | 2.65519777e+01 -1.35451817e+01 1.61690069e+01 7 -1.92948353e+01 1.73614963e+01 2.43299080e+01 | -1.92948353e+01 1.73614963e+01 2.43299080e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al N Ti, PBC = FFT (Configuration in file "config-AlNTi-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)) = 52.1416909201239 2^p V(r_1,...,r_N) = 52.141690920123914 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 -9.50314274e+00 -1.04047360e+01 -5.69625271e+00 | -9.50314274e+00 -1.04047360e+01 -5.69625271e+00 1 2.11403950e+01 4.97134514e+01 4.85177177e+00 | 2.11403950e+01 4.97134514e+01 4.85177177e+00 2 4.20160525e+01 -7.41604604e+01 -5.10773658e+00 | 4.20160525e+01 -7.41604604e+01 -5.10773658e+00 3 -5.36533048e+01 3.48517450e+01 5.95221752e+00 | -5.36533048e+01 3.48517450e+01 5.95221752e+00 4 -9.50314274e+00 -1.04047360e+01 -5.69625271e+00 | -9.50314274e+00 -1.04047360e+01 -5.69625271e+00 5 2.11403950e+01 4.97134514e+01 4.85177177e+00 | 2.11403950e+01 4.97134514e+01 4.85177177e+00 6 4.20160525e+01 -7.41604604e+01 -5.10773658e+00 | 4.20160525e+01 -7.41604604e+01 -5.10773658e+00 7 -5.36533048e+01 3.48517450e+01 5.95221752e+00 | -5.36533048e+01 3.48517450e+01 5.95221752e+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 (2021-02-03 22:00:08) ===