Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:16:16) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_BonnyGrigorevTerentyev_2014EAM2_WHHe__MO_626183701337_000 Supported species : H He W random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = 6.9448012203024545 2^p V(r_1,...,r_N) = 6.9448012203024545 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 8.83886695e-02 -3.32345474e-02 2.36554197e-02 | 8.83886695e-02 -3.32345474e-02 2.36554197e-02 1 -1.05772909e-01 3.35042896e-02 2.96129985e-02 | -1.05772909e-01 3.35042896e-02 2.96129985e-02 2 -6.58774784e-02 -1.04318095e-02 -4.35654503e-02 | -6.58774784e-02 -1.04318095e-02 -4.35654503e-02 3 8.32617180e-02 1.01620673e-02 -9.70296786e-03 | 8.32617180e-02 1.01620673e-02 -9.70296786e-03 4 8.83886695e-02 -3.32345474e-02 2.36554197e-02 | 8.83886695e-02 -3.32345474e-02 2.36554197e-02 5 -1.05772909e-01 3.35042896e-02 2.96129985e-02 | -1.05772909e-01 3.35042896e-02 2.96129985e-02 6 -6.58774784e-02 -1.04318095e-02 -4.35654503e-02 | -6.58774784e-02 -1.04318095e-02 -4.35654503e-02 7 8.32617180e-02 1.01620673e-02 -9.70296786e-03 | 8.32617180e-02 1.01620673e-02 -9.70296786e-03 8 8.83886695e-02 -3.32345474e-02 2.36554197e-02 | 8.83886695e-02 -3.32345474e-02 2.36554197e-02 9 -1.05772909e-01 3.35042896e-02 2.96129985e-02 | -1.05772909e-01 3.35042896e-02 2.96129985e-02 10 -6.58774784e-02 -1.04318095e-02 -4.35654503e-02 | -6.58774784e-02 -1.04318095e-02 -4.35654503e-02 11 8.32617180e-02 1.01620673e-02 -9.70296786e-03 | 8.32617180e-02 1.01620673e-02 -9.70296786e-03 12 8.83886695e-02 -3.32345474e-02 2.36554197e-02 | 8.83886695e-02 -3.32345474e-02 2.36554197e-02 13 -1.05772909e-01 3.35042896e-02 2.96129985e-02 | -1.05772909e-01 3.35042896e-02 2.96129985e-02 14 -6.58774784e-02 -1.04318095e-02 -4.35654503e-02 | -6.58774784e-02 -1.04318095e-02 -4.35654503e-02 15 8.32617180e-02 1.01620673e-02 -9.70296786e-03 | 8.32617180e-02 1.01620673e-02 -9.70296786e-03 16 8.83886695e-02 -3.32345474e-02 2.36554197e-02 | 8.83886695e-02 -3.32345474e-02 2.36554197e-02 17 -1.05772909e-01 3.35042896e-02 2.96129985e-02 | -1.05772909e-01 3.35042896e-02 2.96129985e-02 18 -6.58774784e-02 -1.04318095e-02 -4.35654503e-02 | -6.58774784e-02 -1.04318095e-02 -4.35654503e-02 19 8.32617180e-02 1.01620673e-02 -9.70296786e-03 | 8.32617180e-02 1.01620673e-02 -9.70296786e-03 20 8.83886695e-02 -3.32345474e-02 2.36554197e-02 | 8.83886695e-02 -3.32345474e-02 2.36554197e-02 21 -1.05772909e-01 3.35042896e-02 2.96129985e-02 | -1.05772909e-01 3.35042896e-02 2.96129985e-02 22 -6.58774784e-02 -1.04318095e-02 -4.35654503e-02 | -6.58774784e-02 -1.04318095e-02 -4.35654503e-02 23 8.32617180e-02 1.01620673e-02 -9.70296786e-03 | 8.32617180e-02 1.01620673e-02 -9.70296786e-03 24 8.83886695e-02 -3.32345474e-02 2.36554197e-02 | 8.83886695e-02 -3.32345474e-02 2.36554197e-02 25 -1.05772909e-01 3.35042896e-02 2.96129985e-02 | -1.05772909e-01 3.35042896e-02 2.96129985e-02 26 -6.58774784e-02 -1.04318095e-02 -4.35654503e-02 | -6.58774784e-02 -1.04318095e-02 -4.35654503e-02 27 8.32617180e-02 1.01620673e-02 -9.70296786e-03 | 8.32617180e-02 1.01620673e-02 -9.70296786e-03 28 8.83886695e-02 -3.32345474e-02 2.36554197e-02 | 8.83886695e-02 -3.32345474e-02 2.36554197e-02 29 -1.05772909e-01 3.35042896e-02 2.96129985e-02 | -1.05772909e-01 3.35042896e-02 2.96129985e-02 30 -6.58774784e-02 -1.04318095e-02 -4.35654503e-02 | -6.58774784e-02 -1.04318095e-02 -4.35654503e-02 31 8.32617180e-02 1.01620673e-02 -9.70296786e-03 | 8.32617180e-02 1.01620673e-02 -9.70296786e-03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2.598005310570964 2^p V(r_1,...,r_N) = 2.5980053105709655 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 -1.01107737e-02 -1.40182323e-02 -3.14364518e-01 | -1.01107737e-02 -1.40182323e-02 -3.14364518e-01 1 1.99109435e-02 1.53053462e-02 -3.41989565e-01 | 1.99109435e-02 1.53053462e-02 -3.41989565e-01 2 -4.73563852e-02 -2.72109373e-02 3.57996553e-01 | -4.73563852e-02 -2.72109373e-02 3.57996553e-01 3 3.75562154e-02 2.59238235e-02 2.98357529e-01 | 3.75562154e-02 2.59238235e-02 2.98357529e-01 4 -1.01107737e-02 -1.40182323e-02 -3.14364518e-01 | -1.01107737e-02 -1.40182323e-02 -3.14364518e-01 5 1.99109435e-02 1.53053462e-02 -3.41989565e-01 | 1.99109435e-02 1.53053462e-02 -3.41989565e-01 6 -4.73563852e-02 -2.72109373e-02 3.57996553e-01 | -4.73563852e-02 -2.72109373e-02 3.57996553e-01 7 3.75562154e-02 2.59238235e-02 2.98357529e-01 | 3.75562154e-02 2.59238235e-02 2.98357529e-01 8 -1.01107737e-02 -1.40182323e-02 -3.14364518e-01 | -1.01107737e-02 -1.40182323e-02 -3.14364518e-01 9 1.99109435e-02 1.53053462e-02 -3.41989565e-01 | 1.99109435e-02 1.53053462e-02 -3.41989565e-01 10 -4.73563852e-02 -2.72109373e-02 3.57996553e-01 | -4.73563852e-02 -2.72109373e-02 3.57996553e-01 11 3.75562154e-02 2.59238235e-02 2.98357529e-01 | 3.75562154e-02 2.59238235e-02 2.98357529e-01 12 -1.01107737e-02 -1.40182323e-02 -3.14364518e-01 | -1.01107737e-02 -1.40182323e-02 -3.14364518e-01 13 1.99109435e-02 1.53053462e-02 -3.41989565e-01 | 1.99109435e-02 1.53053462e-02 -3.41989565e-01 14 -4.73563852e-02 -2.72109373e-02 3.57996553e-01 | -4.73563852e-02 -2.72109373e-02 3.57996553e-01 15 3.75562154e-02 2.59238235e-02 2.98357529e-01 | 3.75562154e-02 2.59238235e-02 2.98357529e-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)) = 3.0042669767561976 2^p V(r_1,...,r_N) = 3.0042669767561985 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 1.47086640e-01 -3.30161625e-01 -6.47048743e-02 | 1.47086640e-01 -3.30161625e-01 -6.47048743e-02 1 -1.54664740e-01 3.79922510e-01 -6.10963661e-02 | -1.54664740e-01 3.79922510e-01 -6.10963661e-02 2 -1.50118141e-01 -3.59692528e-01 6.77192370e-02 | -1.50118141e-01 -3.59692528e-01 6.77192370e-02 3 1.57696241e-01 3.09931643e-01 5.80820034e-02 | 1.57696241e-01 3.09931643e-01 5.80820034e-02 4 1.47086640e-01 -3.30161625e-01 -6.47048743e-02 | 1.47086640e-01 -3.30161625e-01 -6.47048743e-02 5 -1.54664740e-01 3.79922510e-01 -6.10963661e-02 | -1.54664740e-01 3.79922510e-01 -6.10963661e-02 6 -1.50118141e-01 -3.59692528e-01 6.77192370e-02 | -1.50118141e-01 -3.59692528e-01 6.77192370e-02 7 1.57696241e-01 3.09931643e-01 5.80820034e-02 | 1.57696241e-01 3.09931643e-01 5.80820034e-02 8 1.47086640e-01 -3.30161625e-01 -6.47048743e-02 | 1.47086640e-01 -3.30161625e-01 -6.47048743e-02 9 -1.54664740e-01 3.79922510e-01 -6.10963661e-02 | -1.54664740e-01 3.79922510e-01 -6.10963661e-02 10 -1.50118141e-01 -3.59692528e-01 6.77192370e-02 | -1.50118141e-01 -3.59692528e-01 6.77192370e-02 11 1.57696241e-01 3.09931643e-01 5.80820034e-02 | 1.57696241e-01 3.09931643e-01 5.80820034e-02 12 1.47086640e-01 -3.30161625e-01 -6.47048743e-02 | 1.47086640e-01 -3.30161625e-01 -6.47048743e-02 13 -1.54664740e-01 3.79922510e-01 -6.10963661e-02 | -1.54664740e-01 3.79922510e-01 -6.10963661e-02 14 -1.50118141e-01 -3.59692528e-01 6.77192370e-02 | -1.50118141e-01 -3.59692528e-01 6.77192370e-02 15 1.57696241e-01 3.09931643e-01 5.80820034e-02 | 1.57696241e-01 3.09931643e-01 5.80820034e-02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1.103594428422436 2^p V(r_1,...,r_N) = 1.1035944284224357 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 -5.34862361e-02 -2.89130178e-01 -2.83872032e-01 | -5.34862361e-02 -2.89130178e-01 -2.83872032e-01 1 6.59726275e-02 2.97204750e-01 -2.68344575e-01 | 6.59726275e-02 2.97204750e-01 -2.68344575e-01 2 1.70900746e-01 -3.72938234e-01 3.23936770e-01 | 1.70900746e-01 -3.72938234e-01 3.23936770e-01 3 -1.83387137e-01 3.64863662e-01 2.28279837e-01 | -1.83387137e-01 3.64863662e-01 2.28279837e-01 4 -5.34862361e-02 -2.89130178e-01 -2.83872032e-01 | -5.34862361e-02 -2.89130178e-01 -2.83872032e-01 5 6.59726275e-02 2.97204750e-01 -2.68344575e-01 | 6.59726275e-02 2.97204750e-01 -2.68344575e-01 6 1.70900746e-01 -3.72938234e-01 3.23936770e-01 | 1.70900746e-01 -3.72938234e-01 3.23936770e-01 7 -1.83387137e-01 3.64863662e-01 2.28279837e-01 | -1.83387137e-01 3.64863662e-01 2.28279837e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 2.762035888593241 2^p V(r_1,...,r_N) = 2.7620358885932434 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 -3.30148885e-01 -1.08705782e-01 -6.57471659e-02 | -3.30148885e-01 -1.08705782e-01 -6.57471659e-02 1 3.67440540e-01 1.00553556e-01 -1.28483817e-01 | 3.67440540e-01 1.00553556e-01 -1.28483817e-01 2 2.67824389e-01 -1.03266893e-01 1.26874051e-01 | 2.67824389e-01 -1.03266893e-01 1.26874051e-01 3 -3.05116044e-01 1.11419119e-01 6.73569316e-02 | -3.05116044e-01 1.11419119e-01 6.73569316e-02 4 -3.30148885e-01 -1.08705782e-01 -6.57471659e-02 | -3.30148885e-01 -1.08705782e-01 -6.57471659e-02 5 3.67440540e-01 1.00553556e-01 -1.28483817e-01 | 3.67440540e-01 1.00553556e-01 -1.28483817e-01 6 2.67824389e-01 -1.03266893e-01 1.26874051e-01 | 2.67824389e-01 -1.03266893e-01 1.26874051e-01 7 -3.05116044e-01 1.11419119e-01 6.73569316e-02 | -3.05116044e-01 1.11419119e-01 6.73569316e-02 8 -3.30148885e-01 -1.08705782e-01 -6.57471659e-02 | -3.30148885e-01 -1.08705782e-01 -6.57471659e-02 9 3.67440540e-01 1.00553556e-01 -1.28483817e-01 | 3.67440540e-01 1.00553556e-01 -1.28483817e-01 10 2.67824389e-01 -1.03266893e-01 1.26874051e-01 | 2.67824389e-01 -1.03266893e-01 1.26874051e-01 11 -3.05116044e-01 1.11419119e-01 6.73569316e-02 | -3.05116044e-01 1.11419119e-01 6.73569316e-02 12 -3.30148885e-01 -1.08705782e-01 -6.57471659e-02 | -3.30148885e-01 -1.08705782e-01 -6.57471659e-02 13 3.67440540e-01 1.00553556e-01 -1.28483817e-01 | 3.67440540e-01 1.00553556e-01 -1.28483817e-01 14 2.67824389e-01 -1.03266893e-01 1.26874051e-01 | 2.67824389e-01 -1.03266893e-01 1.26874051e-01 15 -3.05116044e-01 1.11419119e-01 6.73569316e-02 | -3.05116044e-01 1.11419119e-01 6.73569316e-02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1.047021866002023 2^p V(r_1,...,r_N) = 1.047021866002023 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 -2.70466846e-01 -4.20023804e-02 -2.45196943e-01 | -2.70466846e-01 -4.20023804e-02 -2.45196943e-01 1 2.41578703e-01 5.90975144e-02 -2.75509219e-01 | 2.41578703e-01 5.90975144e-02 -2.75509219e-01 2 2.86550295e-01 -4.41407350e-02 2.46389331e-01 | 2.86550295e-01 -4.41407350e-02 2.46389331e-01 3 -2.57662152e-01 2.70456010e-02 2.74316831e-01 | -2.57662152e-01 2.70456010e-02 2.74316831e-01 4 -2.70466846e-01 -4.20023804e-02 -2.45196943e-01 | -2.70466846e-01 -4.20023804e-02 -2.45196943e-01 5 2.41578703e-01 5.90975144e-02 -2.75509219e-01 | 2.41578703e-01 5.90975144e-02 -2.75509219e-01 6 2.86550295e-01 -4.41407350e-02 2.46389331e-01 | 2.86550295e-01 -4.41407350e-02 2.46389331e-01 7 -2.57662152e-01 2.70456010e-02 2.74316831e-01 | -2.57662152e-01 2.70456010e-02 2.74316831e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1.1192212241561255 2^p V(r_1,...,r_N) = 1.1192212241561252 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 -2.78774881e-01 -2.81709266e-01 -2.57340185e-02 | -2.78774881e-01 -2.81709266e-01 -2.57340185e-02 1 2.81172055e-01 2.57811915e-01 -3.65230643e-02 | 2.81172055e-01 2.57811915e-01 -3.65230643e-02 2 2.75989620e-01 -2.59633988e-01 2.97170402e-02 | 2.75989620e-01 -2.59633988e-01 2.97170402e-02 3 -2.78386793e-01 2.83531339e-01 3.25400427e-02 | -2.78386793e-01 2.83531339e-01 3.25400427e-02 4 -2.78774881e-01 -2.81709266e-01 -2.57340185e-02 | -2.78774881e-01 -2.81709266e-01 -2.57340185e-02 5 2.81172055e-01 2.57811915e-01 -3.65230643e-02 | 2.81172055e-01 2.57811915e-01 -3.65230643e-02 6 2.75989620e-01 -2.59633988e-01 2.97170402e-02 | 2.75989620e-01 -2.59633988e-01 2.97170402e-02 7 -2.78386793e-01 2.83531339e-01 3.25400427e-02 | -2.78386793e-01 2.83531339e-01 3.25400427e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TTT (Configuration in file "config-He-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)) = 0.6673764295483899 2^p V(r_1,...,r_N) = 0.6673764295483867 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 -8.63333238e-01 5.38882510e-02 5.90303293e-01 | -8.63333238e-01 5.38882510e-02 5.90303293e-01 1 -2.64152179e-01 -1.25353097e-01 -1.40290780e-01 | -2.64152179e-01 -1.25353097e-01 -1.40290780e-01 2 5.95011179e-01 2.48132886e-01 -8.44223128e-01 | 5.95011179e-01 2.48132886e-01 -8.44223128e-01 3 5.32474237e-01 -1.76668040e-01 3.94210615e-01 | 5.32474237e-01 -1.76668040e-01 3.94210615e-01 4 -8.63333238e-01 5.38882510e-02 5.90303293e-01 | -8.63333238e-01 5.38882510e-02 5.90303293e-01 5 -2.64152179e-01 -1.25353097e-01 -1.40290780e-01 | -2.64152179e-01 -1.25353097e-01 -1.40290780e-01 6 5.95011179e-01 2.48132886e-01 -8.44223128e-01 | 5.95011179e-01 2.48132886e-01 -8.44223128e-01 7 5.32474237e-01 -1.76668040e-01 3.94210615e-01 | 5.32474237e-01 -1.76668040e-01 3.94210615e-01 8 -8.63333238e-01 5.38882510e-02 5.90303293e-01 | -8.63333238e-01 5.38882510e-02 5.90303293e-01 9 -2.64152179e-01 -1.25353097e-01 -1.40290780e-01 | -2.64152179e-01 -1.25353097e-01 -1.40290780e-01 10 5.95011179e-01 2.48132886e-01 -8.44223128e-01 | 5.95011179e-01 2.48132886e-01 -8.44223128e-01 11 5.32474237e-01 -1.76668040e-01 3.94210615e-01 | 5.32474237e-01 -1.76668040e-01 3.94210615e-01 12 -8.63333238e-01 5.38882510e-02 5.90303293e-01 | -8.63333238e-01 5.38882510e-02 5.90303293e-01 13 -2.64152179e-01 -1.25353097e-01 -1.40290780e-01 | -2.64152179e-01 -1.25353097e-01 -1.40290780e-01 14 5.95011179e-01 2.48132886e-01 -8.44223128e-01 | 5.95011179e-01 2.48132886e-01 -8.44223128e-01 15 5.32474237e-01 -1.76668040e-01 3.94210615e-01 | 5.32474237e-01 -1.76668040e-01 3.94210615e-01 16 -8.63333238e-01 5.38882510e-02 5.90303293e-01 | -8.63333238e-01 5.38882510e-02 5.90303293e-01 17 -2.64152179e-01 -1.25353097e-01 -1.40290780e-01 | -2.64152179e-01 -1.25353097e-01 -1.40290780e-01 18 5.95011179e-01 2.48132886e-01 -8.44223128e-01 | 5.95011179e-01 2.48132886e-01 -8.44223128e-01 19 5.32474237e-01 -1.76668040e-01 3.94210615e-01 | 5.32474237e-01 -1.76668040e-01 3.94210615e-01 20 -8.63333238e-01 5.38882510e-02 5.90303293e-01 | -8.63333238e-01 5.38882510e-02 5.90303293e-01 21 -2.64152179e-01 -1.25353097e-01 -1.40290780e-01 | -2.64152179e-01 -1.25353097e-01 -1.40290780e-01 22 5.95011179e-01 2.48132886e-01 -8.44223128e-01 | 5.95011179e-01 2.48132886e-01 -8.44223128e-01 23 5.32474237e-01 -1.76668040e-01 3.94210615e-01 | 5.32474237e-01 -1.76668040e-01 3.94210615e-01 24 -8.63333238e-01 5.38882510e-02 5.90303293e-01 | -8.63333238e-01 5.38882510e-02 5.90303293e-01 25 -2.64152179e-01 -1.25353097e-01 -1.40290780e-01 | -2.64152179e-01 -1.25353097e-01 -1.40290780e-01 26 5.95011179e-01 2.48132886e-01 -8.44223128e-01 | 5.95011179e-01 2.48132886e-01 -8.44223128e-01 27 5.32474237e-01 -1.76668040e-01 3.94210615e-01 | 5.32474237e-01 -1.76668040e-01 3.94210615e-01 28 -8.63333238e-01 5.38882510e-02 5.90303293e-01 | -8.63333238e-01 5.38882510e-02 5.90303293e-01 29 -2.64152179e-01 -1.25353097e-01 -1.40290780e-01 | -2.64152179e-01 -1.25353097e-01 -1.40290780e-01 30 5.95011179e-01 2.48132886e-01 -8.44223128e-01 | 5.95011179e-01 2.48132886e-01 -8.44223128e-01 31 5.32474237e-01 -1.76668040e-01 3.94210615e-01 | 5.32474237e-01 -1.76668040e-01 3.94210615e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TTF (Configuration in file "config-He-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)) = -0.11366646693549533 2^p V(r_1,...,r_N) = -0.11366646693549444 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 -1.24414585e+00 1.23625382e+00 9.78202012e-01 | -1.24414585e+00 1.23625382e+00 9.78202012e-01 1 5.55077762e-01 -1.03933958e+00 6.94260406e-01 | 5.55077762e-01 -1.03933958e+00 6.94260406e-01 2 5.25861729e-01 5.71136974e-01 -9.15703863e-01 | 5.25861729e-01 5.71136974e-01 -9.15703863e-01 3 1.63206362e-01 -7.68051212e-01 -7.56758554e-01 | 1.63206362e-01 -7.68051212e-01 -7.56758554e-01 4 -1.24414585e+00 1.23625382e+00 9.78202012e-01 | -1.24414585e+00 1.23625382e+00 9.78202012e-01 5 5.55077762e-01 -1.03933958e+00 6.94260406e-01 | 5.55077762e-01 -1.03933958e+00 6.94260406e-01 6 5.25861729e-01 5.71136974e-01 -9.15703863e-01 | 5.25861729e-01 5.71136974e-01 -9.15703863e-01 7 1.63206362e-01 -7.68051212e-01 -7.56758554e-01 | 1.63206362e-01 -7.68051212e-01 -7.56758554e-01 8 -1.24414585e+00 1.23625382e+00 9.78202012e-01 | -1.24414585e+00 1.23625382e+00 9.78202012e-01 9 5.55077762e-01 -1.03933958e+00 6.94260406e-01 | 5.55077762e-01 -1.03933958e+00 6.94260406e-01 10 5.25861729e-01 5.71136974e-01 -9.15703863e-01 | 5.25861729e-01 5.71136974e-01 -9.15703863e-01 11 1.63206362e-01 -7.68051212e-01 -7.56758554e-01 | 1.63206362e-01 -7.68051212e-01 -7.56758554e-01 12 -1.24414585e+00 1.23625382e+00 9.78202012e-01 | -1.24414585e+00 1.23625382e+00 9.78202012e-01 13 5.55077762e-01 -1.03933958e+00 6.94260406e-01 | 5.55077762e-01 -1.03933958e+00 6.94260406e-01 14 5.25861729e-01 5.71136974e-01 -9.15703863e-01 | 5.25861729e-01 5.71136974e-01 -9.15703863e-01 15 1.63206362e-01 -7.68051212e-01 -7.56758554e-01 | 1.63206362e-01 -7.68051212e-01 -7.56758554e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TFT (Configuration in file "config-He-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)) = -1.2759982601962294 2^p V(r_1,...,r_N) = -1.2759982601962272 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 1.72002896e+00 3.97282077e-01 8.55975869e-01 | 1.72002896e+00 3.97282077e-01 8.55975869e-01 1 -4.06042707e-01 -6.96400116e-01 1.09096139e+00 | -4.06042707e-01 -6.96400116e-01 1.09096139e+00 2 -1.34842331e+00 1.38173671e+00 -2.15013912e+00 | -1.34842331e+00 1.38173671e+00 -2.15013912e+00 3 3.44370594e-02 -1.08261867e+00 2.03201866e-01 | 3.44370594e-02 -1.08261867e+00 2.03201866e-01 4 1.72002896e+00 3.97282077e-01 8.55975869e-01 | 1.72002896e+00 3.97282077e-01 8.55975869e-01 5 -4.06042707e-01 -6.96400116e-01 1.09096139e+00 | -4.06042707e-01 -6.96400116e-01 1.09096139e+00 6 -1.34842331e+00 1.38173671e+00 -2.15013912e+00 | -1.34842331e+00 1.38173671e+00 -2.15013912e+00 7 3.44370594e-02 -1.08261867e+00 2.03201866e-01 | 3.44370594e-02 -1.08261867e+00 2.03201866e-01 8 1.72002896e+00 3.97282077e-01 8.55975869e-01 | 1.72002896e+00 3.97282077e-01 8.55975869e-01 9 -4.06042707e-01 -6.96400116e-01 1.09096139e+00 | -4.06042707e-01 -6.96400116e-01 1.09096139e+00 10 -1.34842331e+00 1.38173671e+00 -2.15013912e+00 | -1.34842331e+00 1.38173671e+00 -2.15013912e+00 11 3.44370594e-02 -1.08261867e+00 2.03201866e-01 | 3.44370594e-02 -1.08261867e+00 2.03201866e-01 12 1.72002896e+00 3.97282077e-01 8.55975869e-01 | 1.72002896e+00 3.97282077e-01 8.55975869e-01 13 -4.06042707e-01 -6.96400116e-01 1.09096139e+00 | -4.06042707e-01 -6.96400116e-01 1.09096139e+00 14 -1.34842331e+00 1.38173671e+00 -2.15013912e+00 | -1.34842331e+00 1.38173671e+00 -2.15013912e+00 15 3.44370594e-02 -1.08261867e+00 2.03201866e-01 | 3.44370594e-02 -1.08261867e+00 2.03201866e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TFF (Configuration in file "config-He-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)) = -1.230797156829631 2^p V(r_1,...,r_N) = -1.2307971568296308 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 -1.27653671e+00 1.26403131e+00 1.08229985e+00 | -1.27653671e+00 1.26403131e+00 1.08229985e+00 1 9.34653854e-01 -1.28889148e+00 7.66286395e-01 | 9.34653854e-01 -1.28889148e+00 7.66286395e-01 2 9.20512083e-01 1.05750579e+00 -1.01298862e+00 | 9.20512083e-01 1.05750579e+00 -1.01298862e+00 3 -5.78629227e-01 -1.03264561e+00 -8.35597629e-01 | -5.78629227e-01 -1.03264561e+00 -8.35597629e-01 4 -1.27653671e+00 1.26403131e+00 1.08229985e+00 | -1.27653671e+00 1.26403131e+00 1.08229985e+00 5 9.34653854e-01 -1.28889148e+00 7.66286395e-01 | 9.34653854e-01 -1.28889148e+00 7.66286395e-01 6 9.20512083e-01 1.05750579e+00 -1.01298862e+00 | 9.20512083e-01 1.05750579e+00 -1.01298862e+00 7 -5.78629227e-01 -1.03264561e+00 -8.35597629e-01 | -5.78629227e-01 -1.03264561e+00 -8.35597629e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FTT (Configuration in file "config-He-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)) = -0.018538865782870617 2^p V(r_1,...,r_N) = -0.01853886578287091 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 3.45184760e-01 8.87586660e-01 -8.02575902e-01 | 3.45184760e-01 8.87586660e-01 -8.02575902e-01 1 -4.09657680e-01 -6.14937278e-01 7.32652431e-01 | -4.09657680e-01 -6.14937278e-01 7.32652431e-01 2 -1.97624547e-01 8.44772014e-01 -6.02269126e-01 | -1.97624547e-01 8.44772014e-01 -6.02269126e-01 3 2.62097467e-01 -1.11742139e+00 6.72192596e-01 | 2.62097467e-01 -1.11742139e+00 6.72192596e-01 4 3.45184760e-01 8.87586660e-01 -8.02575902e-01 | 3.45184760e-01 8.87586660e-01 -8.02575902e-01 5 -4.09657680e-01 -6.14937278e-01 7.32652431e-01 | -4.09657680e-01 -6.14937278e-01 7.32652431e-01 6 -1.97624547e-01 8.44772014e-01 -6.02269126e-01 | -1.97624547e-01 8.44772014e-01 -6.02269126e-01 7 2.62097467e-01 -1.11742139e+00 6.72192596e-01 | 2.62097467e-01 -1.11742139e+00 6.72192596e-01 8 3.45184760e-01 8.87586660e-01 -8.02575902e-01 | 3.45184760e-01 8.87586660e-01 -8.02575902e-01 9 -4.09657680e-01 -6.14937278e-01 7.32652431e-01 | -4.09657680e-01 -6.14937278e-01 7.32652431e-01 10 -1.97624547e-01 8.44772014e-01 -6.02269126e-01 | -1.97624547e-01 8.44772014e-01 -6.02269126e-01 11 2.62097467e-01 -1.11742139e+00 6.72192596e-01 | 2.62097467e-01 -1.11742139e+00 6.72192596e-01 12 3.45184760e-01 8.87586660e-01 -8.02575902e-01 | 3.45184760e-01 8.87586660e-01 -8.02575902e-01 13 -4.09657680e-01 -6.14937278e-01 7.32652431e-01 | -4.09657680e-01 -6.14937278e-01 7.32652431e-01 14 -1.97624547e-01 8.44772014e-01 -6.02269126e-01 | -1.97624547e-01 8.44772014e-01 -6.02269126e-01 15 2.62097467e-01 -1.11742139e+00 6.72192596e-01 | 2.62097467e-01 -1.11742139e+00 6.72192596e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FTF (Configuration in file "config-He-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)) = -0.06659629783333426 2^p V(r_1,...,r_N) = -0.06659629783333533 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 -2.06752861e+00 2.10838440e+00 1.36606835e+00 | -2.06752861e+00 2.10838440e+00 1.36606835e+00 1 2.38219193e+00 -2.02287885e+00 4.12844425e-01 | 2.38219193e+00 -2.02287885e+00 4.12844425e-01 2 -7.21896210e-01 -6.64753685e-01 -1.12344326e+00 | -7.21896210e-01 -6.64753685e-01 -1.12344326e+00 3 4.07232882e-01 5.79248138e-01 -6.55469518e-01 | 4.07232882e-01 5.79248138e-01 -6.55469518e-01 4 -2.06752861e+00 2.10838440e+00 1.36606835e+00 | -2.06752861e+00 2.10838440e+00 1.36606835e+00 5 2.38219193e+00 -2.02287885e+00 4.12844425e-01 | 2.38219193e+00 -2.02287885e+00 4.12844425e-01 6 -7.21896210e-01 -6.64753685e-01 -1.12344326e+00 | -7.21896210e-01 -6.64753685e-01 -1.12344326e+00 7 4.07232882e-01 5.79248138e-01 -6.55469518e-01 | 4.07232882e-01 5.79248138e-01 -6.55469518e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FFT (Configuration in file "config-He-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)) = 0.2652487487070898 2^p V(r_1,...,r_N) = 0.26524874870708975 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 4.23285949e-01 -8.02381344e-02 -4.88381984e-01 | 4.23285949e-01 -8.02381344e-02 -4.88381984e-01 1 1.26142312e-01 1.40019130e-01 1.05304938e-02 | 1.26142312e-01 1.40019130e-01 1.05304938e-02 2 -4.15079868e-01 -1.18802722e-01 3.98382199e-01 | -4.15079868e-01 -1.18802722e-01 3.98382199e-01 3 -1.34348393e-01 5.90217265e-02 7.94692912e-02 | -1.34348393e-01 5.90217265e-02 7.94692912e-02 4 4.23285949e-01 -8.02381344e-02 -4.88381984e-01 | 4.23285949e-01 -8.02381344e-02 -4.88381984e-01 5 1.26142312e-01 1.40019130e-01 1.05304938e-02 | 1.26142312e-01 1.40019130e-01 1.05304938e-02 6 -4.15079868e-01 -1.18802722e-01 3.98382199e-01 | -4.15079868e-01 -1.18802722e-01 3.98382199e-01 7 -1.34348393e-01 5.90217265e-02 7.94692912e-02 | -1.34348393e-01 5.90217265e-02 7.94692912e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTT (Configuration in file "config-W-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)) = 213.99910080520502 2^p V(r_1,...,r_N) = 213.99910080520485 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 -6.25470389e+00 -6.82587070e+00 2.16253661e+01 | -6.25470389e+00 -6.82587070e+00 2.16253661e+01 1 9.88764392e+00 1.16679968e+01 5.69233870e+00 | 9.88764392e+00 1.16679968e+01 5.69233870e+00 2 5.52103597e+00 -1.84375583e+01 -1.16107045e+01 | 5.52103597e+00 -1.84375583e+01 -1.16107045e+01 3 -9.15397600e+00 1.35954322e+01 -1.57070003e+01 | -9.15397600e+00 1.35954322e+01 -1.57070003e+01 4 -6.25470389e+00 -6.82587070e+00 2.16253661e+01 | -6.25470389e+00 -6.82587070e+00 2.16253661e+01 5 9.88764392e+00 1.16679968e+01 5.69233870e+00 | 9.88764392e+00 1.16679968e+01 5.69233870e+00 6 5.52103597e+00 -1.84375583e+01 -1.16107045e+01 | 5.52103597e+00 -1.84375583e+01 -1.16107045e+01 7 -9.15397600e+00 1.35954322e+01 -1.57070003e+01 | -9.15397600e+00 1.35954322e+01 -1.57070003e+01 8 -6.25470389e+00 -6.82587070e+00 2.16253661e+01 | -6.25470389e+00 -6.82587070e+00 2.16253661e+01 9 9.88764392e+00 1.16679968e+01 5.69233870e+00 | 9.88764392e+00 1.16679968e+01 5.69233870e+00 10 5.52103597e+00 -1.84375583e+01 -1.16107045e+01 | 5.52103597e+00 -1.84375583e+01 -1.16107045e+01 11 -9.15397600e+00 1.35954322e+01 -1.57070003e+01 | -9.15397600e+00 1.35954322e+01 -1.57070003e+01 12 -6.25470389e+00 -6.82587070e+00 2.16253661e+01 | -6.25470389e+00 -6.82587070e+00 2.16253661e+01 13 9.88764392e+00 1.16679968e+01 5.69233870e+00 | 9.88764392e+00 1.16679968e+01 5.69233870e+00 14 5.52103597e+00 -1.84375583e+01 -1.16107045e+01 | 5.52103597e+00 -1.84375583e+01 -1.16107045e+01 15 -9.15397600e+00 1.35954322e+01 -1.57070003e+01 | -9.15397600e+00 1.35954322e+01 -1.57070003e+01 16 -6.25470389e+00 -6.82587070e+00 2.16253661e+01 | -6.25470389e+00 -6.82587070e+00 2.16253661e+01 17 9.88764392e+00 1.16679968e+01 5.69233870e+00 | 9.88764392e+00 1.16679968e+01 5.69233870e+00 18 5.52103597e+00 -1.84375583e+01 -1.16107045e+01 | 5.52103597e+00 -1.84375583e+01 -1.16107045e+01 19 -9.15397600e+00 1.35954322e+01 -1.57070003e+01 | -9.15397600e+00 1.35954322e+01 -1.57070003e+01 20 -6.25470389e+00 -6.82587070e+00 2.16253661e+01 | -6.25470389e+00 -6.82587070e+00 2.16253661e+01 21 9.88764392e+00 1.16679968e+01 5.69233870e+00 | 9.88764392e+00 1.16679968e+01 5.69233870e+00 22 5.52103597e+00 -1.84375583e+01 -1.16107045e+01 | 5.52103597e+00 -1.84375583e+01 -1.16107045e+01 23 -9.15397600e+00 1.35954322e+01 -1.57070003e+01 | -9.15397600e+00 1.35954322e+01 -1.57070003e+01 24 -6.25470389e+00 -6.82587070e+00 2.16253661e+01 | -6.25470389e+00 -6.82587070e+00 2.16253661e+01 25 9.88764392e+00 1.16679968e+01 5.69233870e+00 | 9.88764392e+00 1.16679968e+01 5.69233870e+00 26 5.52103597e+00 -1.84375583e+01 -1.16107045e+01 | 5.52103597e+00 -1.84375583e+01 -1.16107045e+01 27 -9.15397600e+00 1.35954322e+01 -1.57070003e+01 | -9.15397600e+00 1.35954322e+01 -1.57070003e+01 28 -6.25470389e+00 -6.82587070e+00 2.16253661e+01 | -6.25470389e+00 -6.82587070e+00 2.16253661e+01 29 9.88764392e+00 1.16679968e+01 5.69233870e+00 | 9.88764392e+00 1.16679968e+01 5.69233870e+00 30 5.52103597e+00 -1.84375583e+01 -1.16107045e+01 | 5.52103597e+00 -1.84375583e+01 -1.16107045e+01 31 -9.15397600e+00 1.35954322e+01 -1.57070003e+01 | -9.15397600e+00 1.35954322e+01 -1.57070003e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TTF (Configuration in file "config-W-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)) = 141.00858663240433 2^p V(r_1,...,r_N) = 141.0085866324044 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 -2.11109856e+01 1.14332518e+01 -4.24849613e+01 | -2.11109856e+01 1.14332518e+01 -4.24849613e+01 1 1.81613487e+01 -1.13875296e+01 -4.33606135e+01 | 1.81613487e+01 -1.13875296e+01 -4.33606135e+01 2 8.43475726e+00 1.55750745e+01 4.18823290e+01 | 8.43475726e+00 1.55750745e+01 4.18823290e+01 3 -5.48512036e+00 -1.56207967e+01 4.39632458e+01 | -5.48512036e+00 -1.56207967e+01 4.39632458e+01 4 -2.11109856e+01 1.14332518e+01 -4.24849613e+01 | -2.11109856e+01 1.14332518e+01 -4.24849613e+01 5 1.81613487e+01 -1.13875296e+01 -4.33606135e+01 | 1.81613487e+01 -1.13875296e+01 -4.33606135e+01 6 8.43475726e+00 1.55750745e+01 4.18823290e+01 | 8.43475726e+00 1.55750745e+01 4.18823290e+01 7 -5.48512036e+00 -1.56207967e+01 4.39632458e+01 | -5.48512036e+00 -1.56207967e+01 4.39632458e+01 8 -2.11109856e+01 1.14332518e+01 -4.24849613e+01 | -2.11109856e+01 1.14332518e+01 -4.24849613e+01 9 1.81613487e+01 -1.13875296e+01 -4.33606135e+01 | 1.81613487e+01 -1.13875296e+01 -4.33606135e+01 10 8.43475726e+00 1.55750745e+01 4.18823290e+01 | 8.43475726e+00 1.55750745e+01 4.18823290e+01 11 -5.48512036e+00 -1.56207967e+01 4.39632458e+01 | -5.48512036e+00 -1.56207967e+01 4.39632458e+01 12 -2.11109856e+01 1.14332518e+01 -4.24849613e+01 | -2.11109856e+01 1.14332518e+01 -4.24849613e+01 13 1.81613487e+01 -1.13875296e+01 -4.33606135e+01 | 1.81613487e+01 -1.13875296e+01 -4.33606135e+01 14 8.43475726e+00 1.55750745e+01 4.18823290e+01 | 8.43475726e+00 1.55750745e+01 4.18823290e+01 15 -5.48512036e+00 -1.56207967e+01 4.39632458e+01 | -5.48512036e+00 -1.56207967e+01 4.39632458e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFT (Configuration in file "config-W-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)) = 200.41715767014313 2^p V(r_1,...,r_N) = 200.41715767014315 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 3.68432104e+01 -4.64357624e+01 1.31039170e+01 | 3.68432104e+01 -4.64357624e+01 1.31039170e+01 1 -3.85847840e+01 4.58609499e+01 1.90203924e+01 | -3.85847840e+01 4.58609499e+01 1.90203924e+01 2 -3.04439782e+01 -4.59238827e+01 -6.59064012e+00 | -3.04439782e+01 -4.59238827e+01 -6.59064012e+00 3 3.21855518e+01 4.64986952e+01 -2.55336693e+01 | 3.21855518e+01 4.64986952e+01 -2.55336693e+01 4 3.68432104e+01 -4.64357624e+01 1.31039170e+01 | 3.68432104e+01 -4.64357624e+01 1.31039170e+01 5 -3.85847840e+01 4.58609499e+01 1.90203924e+01 | -3.85847840e+01 4.58609499e+01 1.90203924e+01 6 -3.04439782e+01 -4.59238827e+01 -6.59064012e+00 | -3.04439782e+01 -4.59238827e+01 -6.59064012e+00 7 3.21855518e+01 4.64986952e+01 -2.55336693e+01 | 3.21855518e+01 4.64986952e+01 -2.55336693e+01 8 3.68432104e+01 -4.64357624e+01 1.31039170e+01 | 3.68432104e+01 -4.64357624e+01 1.31039170e+01 9 -3.85847840e+01 4.58609499e+01 1.90203924e+01 | -3.85847840e+01 4.58609499e+01 1.90203924e+01 10 -3.04439782e+01 -4.59238827e+01 -6.59064012e+00 | -3.04439782e+01 -4.59238827e+01 -6.59064012e+00 11 3.21855518e+01 4.64986952e+01 -2.55336693e+01 | 3.21855518e+01 4.64986952e+01 -2.55336693e+01 12 3.68432104e+01 -4.64357624e+01 1.31039170e+01 | 3.68432104e+01 -4.64357624e+01 1.31039170e+01 13 -3.85847840e+01 4.58609499e+01 1.90203924e+01 | -3.85847840e+01 4.58609499e+01 1.90203924e+01 14 -3.04439782e+01 -4.59238827e+01 -6.59064012e+00 | -3.04439782e+01 -4.59238827e+01 -6.59064012e+00 15 3.21855518e+01 4.64986952e+01 -2.55336693e+01 | 3.21855518e+01 4.64986952e+01 -2.55336693e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = TFF (Configuration in file "config-W-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)) = 17.177943142424006 2^p V(r_1,...,r_N) = 17.177943142423988 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 -2.68133447e-01 -3.57357211e+01 -2.59861126e+01 | -2.68133447e-01 -3.57357211e+01 -2.59861126e+01 1 -1.19806748e+01 2.74031635e+01 -3.21034684e+01 | -1.19806748e+01 2.74031635e+01 -3.21034684e+01 2 2.84951533e+00 -2.06129933e+01 2.87556274e+01 | 2.84951533e+00 -2.06129933e+01 2.87556274e+01 3 9.39929291e+00 2.89455508e+01 2.93339535e+01 | 9.39929291e+00 2.89455508e+01 2.93339535e+01 4 -2.68133447e-01 -3.57357211e+01 -2.59861126e+01 | -2.68133447e-01 -3.57357211e+01 -2.59861126e+01 5 -1.19806748e+01 2.74031635e+01 -3.21034684e+01 | -1.19806748e+01 2.74031635e+01 -3.21034684e+01 6 2.84951533e+00 -2.06129933e+01 2.87556274e+01 | 2.84951533e+00 -2.06129933e+01 2.87556274e+01 7 9.39929291e+00 2.89455508e+01 2.93339535e+01 | 9.39929291e+00 2.89455508e+01 2.93339535e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTT (Configuration in file "config-W-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)) = 126.13505827458656 2^p V(r_1,...,r_N) = 126.13505827458657 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 -3.83943758e+01 -8.97703452e+00 1.45998201e+01 | -3.83943758e+01 -8.97703452e+00 1.45998201e+01 1 3.73238072e+01 -9.67280127e+00 2.99374466e+01 | 3.73238072e+01 -9.67280127e+00 2.99374466e+01 2 4.09438714e+01 1.01397369e+01 -2.41568625e+01 | 4.09438714e+01 1.01397369e+01 -2.41568625e+01 3 -3.98733027e+01 8.51009893e+00 -2.03804043e+01 | -3.98733027e+01 8.51009893e+00 -2.03804043e+01 4 -3.83943758e+01 -8.97703452e+00 1.45998201e+01 | -3.83943758e+01 -8.97703452e+00 1.45998201e+01 5 3.73238072e+01 -9.67280127e+00 2.99374466e+01 | 3.73238072e+01 -9.67280127e+00 2.99374466e+01 6 4.09438714e+01 1.01397369e+01 -2.41568625e+01 | 4.09438714e+01 1.01397369e+01 -2.41568625e+01 7 -3.98733027e+01 8.51009893e+00 -2.03804043e+01 | -3.98733027e+01 8.51009893e+00 -2.03804043e+01 8 -3.83943758e+01 -8.97703452e+00 1.45998201e+01 | -3.83943758e+01 -8.97703452e+00 1.45998201e+01 9 3.73238072e+01 -9.67280127e+00 2.99374466e+01 | 3.73238072e+01 -9.67280127e+00 2.99374466e+01 10 4.09438714e+01 1.01397369e+01 -2.41568625e+01 | 4.09438714e+01 1.01397369e+01 -2.41568625e+01 11 -3.98733027e+01 8.51009893e+00 -2.03804043e+01 | -3.98733027e+01 8.51009893e+00 -2.03804043e+01 12 -3.83943758e+01 -8.97703452e+00 1.45998201e+01 | -3.83943758e+01 -8.97703452e+00 1.45998201e+01 13 3.73238072e+01 -9.67280127e+00 2.99374466e+01 | 3.73238072e+01 -9.67280127e+00 2.99374466e+01 14 4.09438714e+01 1.01397369e+01 -2.41568625e+01 | 4.09438714e+01 1.01397369e+01 -2.41568625e+01 15 -3.98733027e+01 8.51009893e+00 -2.03804043e+01 | -3.98733027e+01 8.51009893e+00 -2.03804043e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FTF (Configuration in file "config-W-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)) = 62.07294475837022 2^p V(r_1,...,r_N) = 62.07294475837027 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 -3.56880159e+01 -2.08505127e+01 -3.86980546e+01 | -3.56880159e+01 -2.08505127e+01 -3.86980546e+01 1 4.31757139e+01 1.59481955e+01 -3.51443908e+01 | 4.31757139e+01 1.59481955e+01 -3.51443908e+01 2 3.40647145e+01 -9.44193395e+00 3.77399219e+01 | 3.40647145e+01 -9.44193395e+00 3.77399219e+01 3 -4.15524125e+01 1.43442512e+01 3.61025235e+01 | -4.15524125e+01 1.43442512e+01 3.61025235e+01 4 -3.56880159e+01 -2.08505127e+01 -3.86980546e+01 | -3.56880159e+01 -2.08505127e+01 -3.86980546e+01 5 4.31757139e+01 1.59481955e+01 -3.51443908e+01 | 4.31757139e+01 1.59481955e+01 -3.51443908e+01 6 3.40647145e+01 -9.44193395e+00 3.77399219e+01 | 3.40647145e+01 -9.44193395e+00 3.77399219e+01 7 -4.15524125e+01 1.43442512e+01 3.61025235e+01 | -4.15524125e+01 1.43442512e+01 3.61025235e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = W, PBC = FFT (Configuration in file "config-W-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)) = 21.553419322224915 2^p V(r_1,...,r_N) = 21.553419322224926 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 -3.35882705e+01 -2.76123151e+01 1.67098969e+01 | -3.35882705e+01 -2.76123151e+01 1.67098969e+01 1 3.30007163e+01 2.44450608e+01 -2.94844385e+00 | 3.30007163e+01 2.44450608e+01 -2.94844385e+00 2 3.06813194e+01 -3.11391222e+01 -6.70692714e+00 | 3.06813194e+01 -3.11391222e+01 -6.70692714e+00 3 -3.00937653e+01 3.43063765e+01 -7.05452593e+00 | -3.00937653e+01 3.43063765e+01 -7.05452593e+00 4 -3.35882705e+01 -2.76123151e+01 1.67098969e+01 | -3.35882705e+01 -2.76123151e+01 1.67098969e+01 5 3.30007163e+01 2.44450608e+01 -2.94844385e+00 | 3.30007163e+01 2.44450608e+01 -2.94844385e+00 6 3.06813194e+01 -3.11391222e+01 -6.70692714e+00 | 3.06813194e+01 -3.11391222e+01 -6.70692714e+00 7 -3.00937653e+01 3.43063765e+01 -7.05452593e+00 | -3.00937653e+01 3.43063765e+01 -7.05452593e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H He W, PBC = TTT (Configuration in file "config-HHeW-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)) = -352.03934764178325 2^p V(r_1,...,r_N) = -352.03934764178 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 9.92456809e-01 1.37975886e+00 1.60174087e+00 | 9.92456809e-01 1.37975886e+00 1.60174087e+00 1 3.43867285e+00 1.66600451e-01 2.15152429e+00 | 3.43867285e+00 1.66600451e-01 2.15152429e+00 2 -5.96366618e-01 -7.12190181e-02 -7.58150782e-01 | -5.96366618e-01 -7.12190181e-02 -7.58150782e-01 3 -3.83476304e+00 -1.47514029e+00 -2.99511437e+00 | -3.83476304e+00 -1.47514029e+00 -2.99511437e+00 4 9.92456809e-01 1.37975886e+00 1.60174087e+00 | 9.92456809e-01 1.37975886e+00 1.60174087e+00 5 3.43867285e+00 1.66600451e-01 2.15152429e+00 | 3.43867285e+00 1.66600451e-01 2.15152429e+00 6 -5.96366618e-01 -7.12190181e-02 -7.58150782e-01 | -5.96366618e-01 -7.12190181e-02 -7.58150782e-01 7 -3.83476304e+00 -1.47514029e+00 -2.99511437e+00 | -3.83476304e+00 -1.47514029e+00 -2.99511437e+00 8 9.92456809e-01 1.37975886e+00 1.60174087e+00 | 9.92456809e-01 1.37975886e+00 1.60174087e+00 9 3.43867285e+00 1.66600451e-01 2.15152429e+00 | 3.43867285e+00 1.66600451e-01 2.15152429e+00 10 -5.96366618e-01 -7.12190181e-02 -7.58150782e-01 | -5.96366618e-01 -7.12190181e-02 -7.58150782e-01 11 -3.83476304e+00 -1.47514029e+00 -2.99511437e+00 | -3.83476304e+00 -1.47514029e+00 -2.99511437e+00 12 9.92456809e-01 1.37975886e+00 1.60174087e+00 | 9.92456809e-01 1.37975886e+00 1.60174087e+00 13 3.43867285e+00 1.66600451e-01 2.15152429e+00 | 3.43867285e+00 1.66600451e-01 2.15152429e+00 14 -5.96366618e-01 -7.12190181e-02 -7.58150782e-01 | -5.96366618e-01 -7.12190181e-02 -7.58150782e-01 15 -3.83476304e+00 -1.47514029e+00 -2.99511437e+00 | -3.83476304e+00 -1.47514029e+00 -2.99511437e+00 16 9.92456809e-01 1.37975886e+00 1.60174087e+00 | 9.92456809e-01 1.37975886e+00 1.60174087e+00 17 3.43867285e+00 1.66600451e-01 2.15152429e+00 | 3.43867285e+00 1.66600451e-01 2.15152429e+00 18 -5.96366618e-01 -7.12190181e-02 -7.58150782e-01 | -5.96366618e-01 -7.12190181e-02 -7.58150782e-01 19 -3.83476304e+00 -1.47514029e+00 -2.99511437e+00 | -3.83476304e+00 -1.47514029e+00 -2.99511437e+00 20 9.92456809e-01 1.37975886e+00 1.60174087e+00 | 9.92456809e-01 1.37975886e+00 1.60174087e+00 21 3.43867285e+00 1.66600451e-01 2.15152429e+00 | 3.43867285e+00 1.66600451e-01 2.15152429e+00 22 -5.96366618e-01 -7.12190181e-02 -7.58150782e-01 | -5.96366618e-01 -7.12190181e-02 -7.58150782e-01 23 -3.83476304e+00 -1.47514029e+00 -2.99511437e+00 | -3.83476304e+00 -1.47514029e+00 -2.99511437e+00 24 9.92456809e-01 1.37975886e+00 1.60174087e+00 | 9.92456809e-01 1.37975886e+00 1.60174087e+00 25 3.43867285e+00 1.66600451e-01 2.15152429e+00 | 3.43867285e+00 1.66600451e-01 2.15152429e+00 26 -5.96366618e-01 -7.12190181e-02 -7.58150782e-01 | -5.96366618e-01 -7.12190181e-02 -7.58150782e-01 27 -3.83476304e+00 -1.47514029e+00 -2.99511437e+00 | -3.83476304e+00 -1.47514029e+00 -2.99511437e+00 28 9.92456809e-01 1.37975886e+00 1.60174087e+00 | 9.92456809e-01 1.37975886e+00 1.60174087e+00 29 3.43867285e+00 1.66600451e-01 2.15152429e+00 | 3.43867285e+00 1.66600451e-01 2.15152429e+00 30 -5.96366618e-01 -7.12190181e-02 -7.58150782e-01 | -5.96366618e-01 -7.12190181e-02 -7.58150782e-01 31 -3.83476304e+00 -1.47514029e+00 -2.99511437e+00 | -3.83476304e+00 -1.47514029e+00 -2.99511437e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H He W, PBC = TTF (Configuration in file "config-HHeW-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)) = -156.55183585913343 2^p V(r_1,...,r_N) = -156.5518358591331 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 -1.81769551e+00 3.93828151e+00 -2.82741498e+00 | -1.81769551e+00 3.93828151e+00 -2.82741498e+00 1 6.69650929e-01 -3.69425220e+00 2.14718058e-01 | 6.69650929e-01 -3.69425220e+00 2.14718058e-01 2 -4.15057185e-01 -3.99768421e-01 1.79266941e+00 | -4.15057185e-01 -3.99768421e-01 1.79266941e+00 3 1.56310176e+00 1.55739114e-01 8.20027510e-01 | 1.56310176e+00 1.55739114e-01 8.20027510e-01 4 -1.81769551e+00 3.93828151e+00 -2.82741498e+00 | -1.81769551e+00 3.93828151e+00 -2.82741498e+00 5 6.69650929e-01 -3.69425220e+00 2.14718058e-01 | 6.69650929e-01 -3.69425220e+00 2.14718058e-01 6 -4.15057185e-01 -3.99768421e-01 1.79266941e+00 | -4.15057185e-01 -3.99768421e-01 1.79266941e+00 7 1.56310176e+00 1.55739114e-01 8.20027510e-01 | 1.56310176e+00 1.55739114e-01 8.20027510e-01 8 -1.81769551e+00 3.93828151e+00 -2.82741498e+00 | -1.81769551e+00 3.93828151e+00 -2.82741498e+00 9 6.69650929e-01 -3.69425220e+00 2.14718058e-01 | 6.69650929e-01 -3.69425220e+00 2.14718058e-01 10 -4.15057185e-01 -3.99768421e-01 1.79266941e+00 | -4.15057185e-01 -3.99768421e-01 1.79266941e+00 11 1.56310176e+00 1.55739114e-01 8.20027510e-01 | 1.56310176e+00 1.55739114e-01 8.20027510e-01 12 -1.81769551e+00 3.93828151e+00 -2.82741498e+00 | -1.81769551e+00 3.93828151e+00 -2.82741498e+00 13 6.69650929e-01 -3.69425220e+00 2.14718058e-01 | 6.69650929e-01 -3.69425220e+00 2.14718058e-01 14 -4.15057185e-01 -3.99768421e-01 1.79266941e+00 | -4.15057185e-01 -3.99768421e-01 1.79266941e+00 15 1.56310176e+00 1.55739114e-01 8.20027510e-01 | 1.56310176e+00 1.55739114e-01 8.20027510e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H He W, PBC = TFT (Configuration in file "config-HHeW-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -135.0359147624463 2^p V(r_1,...,r_N) = -135.03591476244617 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 5.12549314e-01 9.60044674e-01 -3.23054386e-01 | 5.12549314e-01 9.60044674e-01 -3.23054386e-01 1 -6.23862809e-01 -2.52840304e+00 3.09085864e+00 | -6.23862809e-01 -2.52840304e+00 3.09085864e+00 2 -3.08168915e+00 4.07693028e+00 -2.16541672e+00 | -3.08168915e+00 4.07693028e+00 -2.16541672e+00 3 3.19300264e+00 -2.50857191e+00 -6.02387528e-01 | 3.19300264e+00 -2.50857191e+00 -6.02387528e-01 4 5.12549314e-01 9.60044674e-01 -3.23054386e-01 | 5.12549314e-01 9.60044674e-01 -3.23054386e-01 5 -6.23862809e-01 -2.52840304e+00 3.09085864e+00 | -6.23862809e-01 -2.52840304e+00 3.09085864e+00 6 -3.08168915e+00 4.07693028e+00 -2.16541672e+00 | -3.08168915e+00 4.07693028e+00 -2.16541672e+00 7 3.19300264e+00 -2.50857191e+00 -6.02387528e-01 | 3.19300264e+00 -2.50857191e+00 -6.02387528e-01 8 5.12549314e-01 9.60044674e-01 -3.23054386e-01 | 5.12549314e-01 9.60044674e-01 -3.23054386e-01 9 -6.23862809e-01 -2.52840304e+00 3.09085864e+00 | -6.23862809e-01 -2.52840304e+00 3.09085864e+00 10 -3.08168915e+00 4.07693028e+00 -2.16541672e+00 | -3.08168915e+00 4.07693028e+00 -2.16541672e+00 11 3.19300264e+00 -2.50857191e+00 -6.02387528e-01 | 3.19300264e+00 -2.50857191e+00 -6.02387528e-01 12 5.12549314e-01 9.60044674e-01 -3.23054386e-01 | 5.12549314e-01 9.60044674e-01 -3.23054386e-01 13 -6.23862809e-01 -2.52840304e+00 3.09085864e+00 | -6.23862809e-01 -2.52840304e+00 3.09085864e+00 14 -3.08168915e+00 4.07693028e+00 -2.16541672e+00 | -3.08168915e+00 4.07693028e+00 -2.16541672e+00 15 3.19300264e+00 -2.50857191e+00 -6.02387528e-01 | 3.19300264e+00 -2.50857191e+00 -6.02387528e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H He W, PBC = TFF (Configuration in file "config-HHeW-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)) = -56.67049385290161 2^p V(r_1,...,r_N) = -56.67049385290159 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 1.38874036e-01 3.46706298e+00 2.68827720e+00 | 1.38874036e-01 3.46706298e+00 2.68827720e+00 1 3.58030176e-02 -5.70267696e-01 -2.22692344e+00 | 3.58030176e-02 -5.70267696e-01 -2.22692344e+00 2 1.34845467e+00 4.70664450e+00 2.72624832e-01 | 1.34845467e+00 4.70664450e+00 2.72624832e-01 3 -1.52313173e+00 -7.60343979e+00 -7.33978595e-01 | -1.52313173e+00 -7.60343979e+00 -7.33978595e-01 4 1.38874036e-01 3.46706298e+00 2.68827720e+00 | 1.38874036e-01 3.46706298e+00 2.68827720e+00 5 3.58030176e-02 -5.70267696e-01 -2.22692344e+00 | 3.58030176e-02 -5.70267696e-01 -2.22692344e+00 6 1.34845467e+00 4.70664450e+00 2.72624832e-01 | 1.34845467e+00 4.70664450e+00 2.72624832e-01 7 -1.52313173e+00 -7.60343979e+00 -7.33978595e-01 | -1.52313173e+00 -7.60343979e+00 -7.33978595e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H He W, PBC = FTT (Configuration in file "config-HHeW-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)) = -153.30053242141253 2^p V(r_1,...,r_N) = -153.30053242141244 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 -1.73634500e+00 -4.84797832e-01 1.01483311e-01 | -1.73634500e+00 -4.84797832e-01 1.01483311e-01 1 -5.04148637e-01 4.03436321e+00 2.29150606e+00 | -5.04148637e-01 4.03436321e+00 2.29150606e+00 2 -2.14498965e+00 -3.75405316e+00 -2.21583359e+00 | -2.14498965e+00 -3.75405316e+00 -2.21583359e+00 3 4.38548328e+00 2.04487782e-01 -1.77155784e-01 | 4.38548328e+00 2.04487782e-01 -1.77155784e-01 4 -1.73634500e+00 -4.84797832e-01 1.01483311e-01 | -1.73634500e+00 -4.84797832e-01 1.01483311e-01 5 -5.04148637e-01 4.03436321e+00 2.29150606e+00 | -5.04148637e-01 4.03436321e+00 2.29150606e+00 6 -2.14498965e+00 -3.75405316e+00 -2.21583359e+00 | -2.14498965e+00 -3.75405316e+00 -2.21583359e+00 7 4.38548328e+00 2.04487782e-01 -1.77155784e-01 | 4.38548328e+00 2.04487782e-01 -1.77155784e-01 8 -1.73634500e+00 -4.84797832e-01 1.01483311e-01 | -1.73634500e+00 -4.84797832e-01 1.01483311e-01 9 -5.04148637e-01 4.03436321e+00 2.29150606e+00 | -5.04148637e-01 4.03436321e+00 2.29150606e+00 10 -2.14498965e+00 -3.75405316e+00 -2.21583359e+00 | -2.14498965e+00 -3.75405316e+00 -2.21583359e+00 11 4.38548328e+00 2.04487782e-01 -1.77155784e-01 | 4.38548328e+00 2.04487782e-01 -1.77155784e-01 12 -1.73634500e+00 -4.84797832e-01 1.01483311e-01 | -1.73634500e+00 -4.84797832e-01 1.01483311e-01 13 -5.04148637e-01 4.03436321e+00 2.29150606e+00 | -5.04148637e-01 4.03436321e+00 2.29150606e+00 14 -2.14498965e+00 -3.75405316e+00 -2.21583359e+00 | -2.14498965e+00 -3.75405316e+00 -2.21583359e+00 15 4.38548328e+00 2.04487782e-01 -1.77155784e-01 | 4.38548328e+00 2.04487782e-01 -1.77155784e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H He W, PBC = FTF (Configuration in file "config-HHeW-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)) = -64.66597119697143 2^p V(r_1,...,r_N) = -64.6659711969714 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 -1.21786306e+00 1.21647537e-01 -1.07265530e+00 | -1.21786306e+00 1.21647537e-01 -1.07265530e+00 1 -1.39906319e-01 1.51657595e+00 -1.80983835e+00 | -1.39906319e-01 1.51657595e+00 -1.80983835e+00 2 9.14356441e-01 2.36445100e+00 3.33269284e+00 | 9.14356441e-01 2.36445100e+00 3.33269284e+00 3 4.43412940e-01 -4.00267449e+00 -4.50199188e-01 | 4.43412940e-01 -4.00267449e+00 -4.50199188e-01 4 -1.21786306e+00 1.21647537e-01 -1.07265530e+00 | -1.21786306e+00 1.21647537e-01 -1.07265530e+00 5 -1.39906319e-01 1.51657595e+00 -1.80983835e+00 | -1.39906319e-01 1.51657595e+00 -1.80983835e+00 6 9.14356441e-01 2.36445100e+00 3.33269284e+00 | 9.14356441e-01 2.36445100e+00 3.33269284e+00 7 4.43412940e-01 -4.00267449e+00 -4.50199188e-01 | 4.43412940e-01 -4.00267449e+00 -4.50199188e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H He W, PBC = FFT (Configuration in file "config-HHeW-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)) = -56.63008166848337 2^p V(r_1,...,r_N) = -56.630081668483356 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 -4.11917430e+00 -1.63050832e+01 2.70314137e+01 | -4.11917430e+00 -1.63050832e+01 2.70314137e+01 1 8.90414949e-01 8.92314706e-01 7.70846102e-01 | 8.90414949e-01 8.92314706e-01 7.70846102e-01 2 6.12031257e+00 1.90465804e-02 -8.61987404e+00 | 6.12031257e+00 1.90465804e-02 -8.61987404e+00 3 -2.89155322e+00 1.53937219e+01 -1.91823858e+01 | -2.89155322e+00 1.53937219e+01 -1.91823858e+01 4 -4.11917430e+00 -1.63050832e+01 2.70314137e+01 | -4.11917430e+00 -1.63050832e+01 2.70314137e+01 5 8.90414949e-01 8.92314706e-01 7.70846102e-01 | 8.90414949e-01 8.92314706e-01 7.70846102e-01 6 6.12031257e+00 1.90465804e-02 -8.61987404e+00 | 6.12031257e+00 1.90465804e-02 -8.61987404e+00 7 -2.89155322e+00 1.53937219e+01 -1.91823858e+01 | -2.89155322e+00 1.53937219e+01 -1.91823858e+01 ------------------------------------------------------------------------------------------------------------------------ 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 (2022-11-29 18:16:30) ===