Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:29:33) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000 Supported species : Al C 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)) = 256.854820254194 2^p V(r_1,...,r_N) = 256.8548202541939 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 8.33262577e+00 -1.28184742e+01 -2.38737028e+00 | 8.33262577e+00 -1.28184742e+01 -2.38737028e+00 1 -1.43453534e+01 1.09179628e+01 -4.09730468e+00 | -1.43453534e+01 1.09179628e+01 -4.09730468e+00 2 -2.14012905e+00 -7.77118037e+00 -1.48986111e+00 | -2.14012905e+00 -7.77118037e+00 -1.48986111e+00 3 8.15285665e+00 9.67169179e+00 7.97453607e+00 | 8.15285665e+00 9.67169179e+00 7.97453607e+00 4 8.33262577e+00 -1.28184742e+01 -2.38737028e+00 | 8.33262577e+00 -1.28184742e+01 -2.38737028e+00 5 -1.43453534e+01 1.09179628e+01 -4.09730468e+00 | -1.43453534e+01 1.09179628e+01 -4.09730468e+00 6 -2.14012905e+00 -7.77118037e+00 -1.48986111e+00 | -2.14012905e+00 -7.77118037e+00 -1.48986111e+00 7 8.15285665e+00 9.67169179e+00 7.97453607e+00 | 8.15285665e+00 9.67169179e+00 7.97453607e+00 8 8.33262577e+00 -1.28184742e+01 -2.38737028e+00 | 8.33262577e+00 -1.28184742e+01 -2.38737028e+00 9 -1.43453534e+01 1.09179628e+01 -4.09730468e+00 | -1.43453534e+01 1.09179628e+01 -4.09730468e+00 10 -2.14012905e+00 -7.77118037e+00 -1.48986111e+00 | -2.14012905e+00 -7.77118037e+00 -1.48986111e+00 11 8.15285665e+00 9.67169179e+00 7.97453607e+00 | 8.15285665e+00 9.67169179e+00 7.97453607e+00 12 8.33262577e+00 -1.28184742e+01 -2.38737028e+00 | 8.33262577e+00 -1.28184742e+01 -2.38737028e+00 13 -1.43453534e+01 1.09179628e+01 -4.09730468e+00 | -1.43453534e+01 1.09179628e+01 -4.09730468e+00 14 -2.14012905e+00 -7.77118037e+00 -1.48986111e+00 | -2.14012905e+00 -7.77118037e+00 -1.48986111e+00 15 8.15285665e+00 9.67169179e+00 7.97453607e+00 | 8.15285665e+00 9.67169179e+00 7.97453607e+00 16 8.33262577e+00 -1.28184742e+01 -2.38737028e+00 | 8.33262577e+00 -1.28184742e+01 -2.38737028e+00 17 -1.43453534e+01 1.09179628e+01 -4.09730468e+00 | -1.43453534e+01 1.09179628e+01 -4.09730468e+00 18 -2.14012905e+00 -7.77118037e+00 -1.48986111e+00 | -2.14012905e+00 -7.77118037e+00 -1.48986111e+00 19 8.15285665e+00 9.67169179e+00 7.97453607e+00 | 8.15285665e+00 9.67169179e+00 7.97453607e+00 20 8.33262577e+00 -1.28184742e+01 -2.38737028e+00 | 8.33262577e+00 -1.28184742e+01 -2.38737028e+00 21 -1.43453534e+01 1.09179628e+01 -4.09730468e+00 | -1.43453534e+01 1.09179628e+01 -4.09730468e+00 22 -2.14012905e+00 -7.77118037e+00 -1.48986111e+00 | -2.14012905e+00 -7.77118037e+00 -1.48986111e+00 23 8.15285665e+00 9.67169179e+00 7.97453607e+00 | 8.15285665e+00 9.67169179e+00 7.97453607e+00 24 8.33262577e+00 -1.28184742e+01 -2.38737028e+00 | 8.33262577e+00 -1.28184742e+01 -2.38737028e+00 25 -1.43453534e+01 1.09179628e+01 -4.09730468e+00 | -1.43453534e+01 1.09179628e+01 -4.09730468e+00 26 -2.14012905e+00 -7.77118037e+00 -1.48986111e+00 | -2.14012905e+00 -7.77118037e+00 -1.48986111e+00 27 8.15285665e+00 9.67169179e+00 7.97453607e+00 | 8.15285665e+00 9.67169179e+00 7.97453607e+00 28 8.33262577e+00 -1.28184742e+01 -2.38737028e+00 | 8.33262577e+00 -1.28184742e+01 -2.38737028e+00 29 -1.43453534e+01 1.09179628e+01 -4.09730468e+00 | -1.43453534e+01 1.09179628e+01 -4.09730468e+00 30 -2.14012905e+00 -7.77118037e+00 -1.48986111e+00 | -2.14012905e+00 -7.77118037e+00 -1.48986111e+00 31 8.15285665e+00 9.67169179e+00 7.97453607e+00 | 8.15285665e+00 9.67169179e+00 7.97453607e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 69.08582868665795 2^p V(r_1,...,r_N) = 69.08582868665805 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 1.11750601e+01 1.38267420e+01 -1.84301053e+01 | 1.11750601e+01 1.38267420e+01 -1.84301053e+01 1 -1.33457102e+01 -8.16961056e+00 -2.02087919e+01 | -1.33457102e+01 -8.16961056e+00 -2.02087919e+01 2 -8.37405465e+00 -4.83293097e+00 1.59132140e+01 | -8.37405465e+00 -4.83293097e+00 1.59132140e+01 3 1.05447047e+01 -8.24200455e-01 2.27256833e+01 | 1.05447047e+01 -8.24200455e-01 2.27256833e+01 4 1.11750601e+01 1.38267420e+01 -1.84301053e+01 | 1.11750601e+01 1.38267420e+01 -1.84301053e+01 5 -1.33457102e+01 -8.16961056e+00 -2.02087919e+01 | -1.33457102e+01 -8.16961056e+00 -2.02087919e+01 6 -8.37405465e+00 -4.83293097e+00 1.59132140e+01 | -8.37405465e+00 -4.83293097e+00 1.59132140e+01 7 1.05447047e+01 -8.24200455e-01 2.27256833e+01 | 1.05447047e+01 -8.24200455e-01 2.27256833e+01 8 1.11750601e+01 1.38267420e+01 -1.84301053e+01 | 1.11750601e+01 1.38267420e+01 -1.84301053e+01 9 -1.33457102e+01 -8.16961056e+00 -2.02087919e+01 | -1.33457102e+01 -8.16961056e+00 -2.02087919e+01 10 -8.37405465e+00 -4.83293097e+00 1.59132140e+01 | -8.37405465e+00 -4.83293097e+00 1.59132140e+01 11 1.05447047e+01 -8.24200455e-01 2.27256833e+01 | 1.05447047e+01 -8.24200455e-01 2.27256833e+01 12 1.11750601e+01 1.38267420e+01 -1.84301053e+01 | 1.11750601e+01 1.38267420e+01 -1.84301053e+01 13 -1.33457102e+01 -8.16961056e+00 -2.02087919e+01 | -1.33457102e+01 -8.16961056e+00 -2.02087919e+01 14 -8.37405465e+00 -4.83293097e+00 1.59132140e+01 | -8.37405465e+00 -4.83293097e+00 1.59132140e+01 15 1.05447047e+01 -8.24200455e-01 2.27256833e+01 | 1.05447047e+01 -8.24200455e-01 2.27256833e+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)) = 67.8446532269495 2^p V(r_1,...,r_N) = 67.84465322694962 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 8.47108383e+00 -1.91570013e+01 -6.47547137e+00 | 8.47108383e+00 -1.91570013e+01 -6.47547137e+00 1 -9.33292419e+00 1.94265714e+01 -2.47937672e+00 | -9.33292419e+00 1.94265714e+01 -2.47937672e+00 2 -9.35206998e+00 -2.08245419e+01 4.01820922e+00 | -9.35206998e+00 -2.08245419e+01 4.01820922e+00 3 1.02139103e+01 2.05549717e+01 4.93663887e+00 | 1.02139103e+01 2.05549717e+01 4.93663887e+00 4 8.47108383e+00 -1.91570013e+01 -6.47547137e+00 | 8.47108383e+00 -1.91570013e+01 -6.47547137e+00 5 -9.33292419e+00 1.94265714e+01 -2.47937672e+00 | -9.33292419e+00 1.94265714e+01 -2.47937672e+00 6 -9.35206998e+00 -2.08245419e+01 4.01820922e+00 | -9.35206998e+00 -2.08245419e+01 4.01820922e+00 7 1.02139103e+01 2.05549717e+01 4.93663887e+00 | 1.02139103e+01 2.05549717e+01 4.93663887e+00 8 8.47108383e+00 -1.91570013e+01 -6.47547137e+00 | 8.47108383e+00 -1.91570013e+01 -6.47547137e+00 9 -9.33292419e+00 1.94265714e+01 -2.47937672e+00 | -9.33292419e+00 1.94265714e+01 -2.47937672e+00 10 -9.35206998e+00 -2.08245419e+01 4.01820922e+00 | -9.35206998e+00 -2.08245419e+01 4.01820922e+00 11 1.02139103e+01 2.05549717e+01 4.93663887e+00 | 1.02139103e+01 2.05549717e+01 4.93663887e+00 12 8.47108383e+00 -1.91570013e+01 -6.47547137e+00 | 8.47108383e+00 -1.91570013e+01 -6.47547137e+00 13 -9.33292419e+00 1.94265714e+01 -2.47937672e+00 | -9.33292419e+00 1.94265714e+01 -2.47937672e+00 14 -9.35206998e+00 -2.08245419e+01 4.01820922e+00 | -9.35206998e+00 -2.08245419e+01 4.01820922e+00 15 1.02139103e+01 2.05549717e+01 4.93663887e+00 | 1.02139103e+01 2.05549717e+01 4.93663887e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 11.589065047688472 2^p V(r_1,...,r_N) = 11.589065047688464 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 5.25667368e+00 -1.52164213e+01 -1.21688175e+01 | 5.25667368e+00 -1.52164213e+01 -1.21688175e+01 1 -7.38712203e+00 1.36933535e+01 -1.22141215e+01 | -7.38712203e+00 1.36933535e+01 -1.22141215e+01 2 -6.25867331e+00 -1.30244686e+01 1.25958484e+01 | -6.25867331e+00 -1.30244686e+01 1.25958484e+01 3 8.38912166e+00 1.45475364e+01 1.17870906e+01 | 8.38912166e+00 1.45475364e+01 1.17870906e+01 4 5.25667368e+00 -1.52164213e+01 -1.21688175e+01 | 5.25667368e+00 -1.52164213e+01 -1.21688175e+01 5 -7.38712203e+00 1.36933535e+01 -1.22141215e+01 | -7.38712203e+00 1.36933535e+01 -1.22141215e+01 6 -6.25867331e+00 -1.30244686e+01 1.25958484e+01 | -6.25867331e+00 -1.30244686e+01 1.25958484e+01 7 8.38912166e+00 1.45475364e+01 1.17870906e+01 | 8.38912166e+00 1.45475364e+01 1.17870906e+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)) = 66.26910294707359 2^p V(r_1,...,r_N) = 66.26910294707369 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 -1.47042364e+01 -3.66945395e+00 -2.92433302e+00 | -1.47042364e+01 -3.66945395e+00 -2.92433302e+00 1 1.61184380e+01 -7.72648985e+00 4.19794165e+00 | 1.61184380e+01 -7.72648985e+00 4.19794165e+00 2 1.69019754e+01 1.09049116e+01 -8.76214682e+00 | 1.69019754e+01 1.09049116e+01 -8.76214682e+00 3 -1.83161770e+01 4.91032167e-01 7.48853819e+00 | -1.83161770e+01 4.91032167e-01 7.48853819e+00 4 -1.47042364e+01 -3.66945395e+00 -2.92433302e+00 | -1.47042364e+01 -3.66945395e+00 -2.92433302e+00 5 1.61184380e+01 -7.72648985e+00 4.19794165e+00 | 1.61184380e+01 -7.72648985e+00 4.19794165e+00 6 1.69019754e+01 1.09049116e+01 -8.76214682e+00 | 1.69019754e+01 1.09049116e+01 -8.76214682e+00 7 -1.83161770e+01 4.91032167e-01 7.48853819e+00 | -1.83161770e+01 4.91032167e-01 7.48853819e+00 8 -1.47042364e+01 -3.66945395e+00 -2.92433302e+00 | -1.47042364e+01 -3.66945395e+00 -2.92433302e+00 9 1.61184380e+01 -7.72648985e+00 4.19794165e+00 | 1.61184380e+01 -7.72648985e+00 4.19794165e+00 10 1.69019754e+01 1.09049116e+01 -8.76214682e+00 | 1.69019754e+01 1.09049116e+01 -8.76214682e+00 11 -1.83161770e+01 4.91032167e-01 7.48853819e+00 | -1.83161770e+01 4.91032167e-01 7.48853819e+00 12 -1.47042364e+01 -3.66945395e+00 -2.92433302e+00 | -1.47042364e+01 -3.66945395e+00 -2.92433302e+00 13 1.61184380e+01 -7.72648985e+00 4.19794165e+00 | 1.61184380e+01 -7.72648985e+00 4.19794165e+00 14 1.69019754e+01 1.09049116e+01 -8.76214682e+00 | 1.69019754e+01 1.09049116e+01 -8.76214682e+00 15 -1.83161770e+01 4.91032167e-01 7.48853819e+00 | -1.83161770e+01 4.91032167e-01 7.48853819e+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)) = 26.94619513997496 2^p V(r_1,...,r_N) = 26.946195139974982 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 -1.87430001e+01 -5.02452669e+00 -1.42707621e+01 | -1.87430001e+01 -5.02452669e+00 -1.42707621e+01 1 1.65486476e+01 6.21830542e+00 -2.22267071e+01 | 1.65486476e+01 6.21830542e+00 -2.22267071e+01 2 1.97793335e+01 -6.77689801e+00 1.49671588e+01 | 1.97793335e+01 -6.77689801e+00 1.49671588e+01 3 -1.75849811e+01 5.58311928e+00 2.15303103e+01 | -1.75849811e+01 5.58311928e+00 2.15303103e+01 4 -1.87430001e+01 -5.02452669e+00 -1.42707621e+01 | -1.87430001e+01 -5.02452669e+00 -1.42707621e+01 5 1.65486476e+01 6.21830542e+00 -2.22267071e+01 | 1.65486476e+01 6.21830542e+00 -2.22267071e+01 6 1.97793335e+01 -6.77689801e+00 1.49671588e+01 | 1.97793335e+01 -6.77689801e+00 1.49671588e+01 7 -1.75849811e+01 5.58311928e+00 2.15303103e+01 | -1.75849811e+01 5.58311928e+00 2.15303103e+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)) = 1.3170506813577656 2^p V(r_1,...,r_N) = 1.3170506813577667 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 -9.34849849e+00 -9.94002339e+00 2.77089430e+00 | -9.34849849e+00 -9.94002339e+00 2.77089430e+00 1 9.02790151e+00 1.12086674e+01 -3.78119871e+00 | 9.02790151e+00 1.12086674e+01 -3.78119871e+00 2 8.22800798e+00 -1.08966526e+01 2.22606981e+00 | 8.22800798e+00 -1.08966526e+01 2.22606981e+00 3 -7.90741100e+00 9.62800853e+00 -1.21576540e+00 | -7.90741100e+00 9.62800853e+00 -1.21576540e+00 4 -9.34849849e+00 -9.94002339e+00 2.77089430e+00 | -9.34849849e+00 -9.94002339e+00 2.77089430e+00 5 9.02790151e+00 1.12086674e+01 -3.78119871e+00 | 9.02790151e+00 1.12086674e+01 -3.78119871e+00 6 8.22800798e+00 -1.08966526e+01 2.22606981e+00 | 8.22800798e+00 -1.08966526e+01 2.22606981e+00 7 -7.90741100e+00 9.62800853e+00 -1.21576540e+00 | -7.90741100e+00 9.62800853e+00 -1.21576540e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = -74.05497398610962 2^p V(r_1,...,r_N) = -74.05497398610963 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 -2.56284938e+00 6.93335353e+00 -1.80615488e+00 | -2.56284938e+00 6.93335353e+00 -1.80615488e+00 1 1.42509899e+00 7.55658916e+00 3.75224803e+00 | 1.42509899e+00 7.55658916e+00 3.75224803e+00 2 -1.85016495e+00 -1.60718509e+01 -6.75651526e+00 | -1.85016495e+00 -1.60718509e+01 -6.75651526e+00 3 2.98791534e+00 1.58190816e+00 4.81042212e+00 | 2.98791534e+00 1.58190816e+00 4.81042212e+00 4 -2.56284938e+00 6.93335353e+00 -1.80615488e+00 | -2.56284938e+00 6.93335353e+00 -1.80615488e+00 5 1.42509899e+00 7.55658916e+00 3.75224803e+00 | 1.42509899e+00 7.55658916e+00 3.75224803e+00 6 -1.85016495e+00 -1.60718509e+01 -6.75651526e+00 | -1.85016495e+00 -1.60718509e+01 -6.75651526e+00 7 2.98791534e+00 1.58190816e+00 4.81042212e+00 | 2.98791534e+00 1.58190816e+00 4.81042212e+00 8 -2.56284938e+00 6.93335353e+00 -1.80615488e+00 | -2.56284938e+00 6.93335353e+00 -1.80615488e+00 9 1.42509899e+00 7.55658916e+00 3.75224803e+00 | 1.42509899e+00 7.55658916e+00 3.75224803e+00 10 -1.85016495e+00 -1.60718509e+01 -6.75651526e+00 | -1.85016495e+00 -1.60718509e+01 -6.75651526e+00 11 2.98791534e+00 1.58190816e+00 4.81042212e+00 | 2.98791534e+00 1.58190816e+00 4.81042212e+00 12 -2.56284938e+00 6.93335353e+00 -1.80615488e+00 | -2.56284938e+00 6.93335353e+00 -1.80615488e+00 13 1.42509899e+00 7.55658916e+00 3.75224803e+00 | 1.42509899e+00 7.55658916e+00 3.75224803e+00 14 -1.85016495e+00 -1.60718509e+01 -6.75651526e+00 | -1.85016495e+00 -1.60718509e+01 -6.75651526e+00 15 2.98791534e+00 1.58190816e+00 4.81042212e+00 | 2.98791534e+00 1.58190816e+00 4.81042212e+00 16 -2.56284938e+00 6.93335353e+00 -1.80615488e+00 | -2.56284938e+00 6.93335353e+00 -1.80615488e+00 17 1.42509899e+00 7.55658916e+00 3.75224803e+00 | 1.42509899e+00 7.55658916e+00 3.75224803e+00 18 -1.85016495e+00 -1.60718509e+01 -6.75651526e+00 | -1.85016495e+00 -1.60718509e+01 -6.75651526e+00 19 2.98791534e+00 1.58190816e+00 4.81042212e+00 | 2.98791534e+00 1.58190816e+00 4.81042212e+00 20 -2.56284938e+00 6.93335353e+00 -1.80615488e+00 | -2.56284938e+00 6.93335353e+00 -1.80615488e+00 21 1.42509899e+00 7.55658916e+00 3.75224803e+00 | 1.42509899e+00 7.55658916e+00 3.75224803e+00 22 -1.85016495e+00 -1.60718509e+01 -6.75651526e+00 | -1.85016495e+00 -1.60718509e+01 -6.75651526e+00 23 2.98791534e+00 1.58190816e+00 4.81042212e+00 | 2.98791534e+00 1.58190816e+00 4.81042212e+00 24 -2.56284938e+00 6.93335353e+00 -1.80615488e+00 | -2.56284938e+00 6.93335353e+00 -1.80615488e+00 25 1.42509899e+00 7.55658916e+00 3.75224803e+00 | 1.42509899e+00 7.55658916e+00 3.75224803e+00 26 -1.85016495e+00 -1.60718509e+01 -6.75651526e+00 | -1.85016495e+00 -1.60718509e+01 -6.75651526e+00 27 2.98791534e+00 1.58190816e+00 4.81042212e+00 | 2.98791534e+00 1.58190816e+00 4.81042212e+00 28 -2.56284938e+00 6.93335353e+00 -1.80615488e+00 | -2.56284938e+00 6.93335353e+00 -1.80615488e+00 29 1.42509899e+00 7.55658916e+00 3.75224803e+00 | 1.42509899e+00 7.55658916e+00 3.75224803e+00 30 -1.85016495e+00 -1.60718509e+01 -6.75651526e+00 | -1.85016495e+00 -1.60718509e+01 -6.75651526e+00 31 2.98791534e+00 1.58190816e+00 4.81042212e+00 | 2.98791534e+00 1.58190816e+00 4.81042212e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = -33.73840430619481 2^p V(r_1,...,r_N) = -33.73840430619481 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 5.47873877e-01 -3.61341140e+00 -6.85919787e-01 | 5.47873877e-01 -3.61341140e+00 -6.85919787e-01 1 1.63375846e+00 1.05650385e+01 -9.57490236e+00 | 1.63375846e+00 1.05650385e+01 -9.57490236e+00 2 2.02294885e+00 -6.73376022e+00 1.03225019e+01 | 2.02294885e+00 -6.73376022e+00 1.03225019e+01 3 -4.20458119e+00 -2.17866895e-01 -6.16797576e-02 | -4.20458119e+00 -2.17866895e-01 -6.16797576e-02 4 5.47873877e-01 -3.61341140e+00 -6.85919787e-01 | 5.47873877e-01 -3.61341140e+00 -6.85919787e-01 5 1.63375846e+00 1.05650385e+01 -9.57490236e+00 | 1.63375846e+00 1.05650385e+01 -9.57490236e+00 6 2.02294885e+00 -6.73376022e+00 1.03225019e+01 | 2.02294885e+00 -6.73376022e+00 1.03225019e+01 7 -4.20458119e+00 -2.17866895e-01 -6.16797576e-02 | -4.20458119e+00 -2.17866895e-01 -6.16797576e-02 8 5.47873877e-01 -3.61341140e+00 -6.85919787e-01 | 5.47873877e-01 -3.61341140e+00 -6.85919787e-01 9 1.63375846e+00 1.05650385e+01 -9.57490236e+00 | 1.63375846e+00 1.05650385e+01 -9.57490236e+00 10 2.02294885e+00 -6.73376022e+00 1.03225019e+01 | 2.02294885e+00 -6.73376022e+00 1.03225019e+01 11 -4.20458119e+00 -2.17866895e-01 -6.16797576e-02 | -4.20458119e+00 -2.17866895e-01 -6.16797576e-02 12 5.47873877e-01 -3.61341140e+00 -6.85919787e-01 | 5.47873877e-01 -3.61341140e+00 -6.85919787e-01 13 1.63375846e+00 1.05650385e+01 -9.57490236e+00 | 1.63375846e+00 1.05650385e+01 -9.57490236e+00 14 2.02294885e+00 -6.73376022e+00 1.03225019e+01 | 2.02294885e+00 -6.73376022e+00 1.03225019e+01 15 -4.20458119e+00 -2.17866895e-01 -6.16797576e-02 | -4.20458119e+00 -2.17866895e-01 -6.16797576e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = -33.27707716595923 2^p V(r_1,...,r_N) = -33.27707716595921 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 -5.82445706e+00 3.49054002e+00 -4.10639068e+00 | -5.82445706e+00 3.49054002e+00 -4.10639068e+00 1 -4.63288160e-01 5.66661040e+00 -3.97076673e+00 | -4.63288160e-01 5.66661040e+00 -3.97076673e+00 2 3.09087923e+00 -6.62570887e+00 8.65656398e+00 | 3.09087923e+00 -6.62570887e+00 8.65656398e+00 3 3.19686598e+00 -2.53144155e+00 -5.79406561e-01 | 3.19686598e+00 -2.53144155e+00 -5.79406561e-01 4 -5.82445706e+00 3.49054002e+00 -4.10639068e+00 | -5.82445706e+00 3.49054002e+00 -4.10639068e+00 5 -4.63288160e-01 5.66661040e+00 -3.97076673e+00 | -4.63288160e-01 5.66661040e+00 -3.97076673e+00 6 3.09087923e+00 -6.62570887e+00 8.65656398e+00 | 3.09087923e+00 -6.62570887e+00 8.65656398e+00 7 3.19686598e+00 -2.53144155e+00 -5.79406561e-01 | 3.19686598e+00 -2.53144155e+00 -5.79406561e-01 8 -5.82445706e+00 3.49054002e+00 -4.10639068e+00 | -5.82445706e+00 3.49054002e+00 -4.10639068e+00 9 -4.63288160e-01 5.66661040e+00 -3.97076673e+00 | -4.63288160e-01 5.66661040e+00 -3.97076673e+00 10 3.09087923e+00 -6.62570887e+00 8.65656398e+00 | 3.09087923e+00 -6.62570887e+00 8.65656398e+00 11 3.19686598e+00 -2.53144155e+00 -5.79406561e-01 | 3.19686598e+00 -2.53144155e+00 -5.79406561e-01 12 -5.82445706e+00 3.49054002e+00 -4.10639068e+00 | -5.82445706e+00 3.49054002e+00 -4.10639068e+00 13 -4.63288160e-01 5.66661040e+00 -3.97076673e+00 | -4.63288160e-01 5.66661040e+00 -3.97076673e+00 14 3.09087923e+00 -6.62570887e+00 8.65656398e+00 | 3.09087923e+00 -6.62570887e+00 8.65656398e+00 15 3.19686598e+00 -2.53144155e+00 -5.79406561e-01 | 3.19686598e+00 -2.53144155e+00 -5.79406561e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = -14.311423863351068 2^p V(r_1,...,r_N) = -14.311423863351067 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 -2.17708024e+00 -6.08785314e+00 -5.81698563e+00 | -2.17708024e+00 -6.08785314e+00 -5.81698563e+00 1 -1.79991498e+00 6.32824013e-01 9.28967867e-01 | -1.79991498e+00 6.32824013e-01 9.28967867e-01 2 7.13098536e-01 4.07158466e-01 4.85512387e-01 | 7.13098536e-01 4.07158466e-01 4.85512387e-01 3 3.26389669e+00 5.04787066e+00 4.40250538e+00 | 3.26389669e+00 5.04787066e+00 4.40250538e+00 4 -2.17708024e+00 -6.08785314e+00 -5.81698563e+00 | -2.17708024e+00 -6.08785314e+00 -5.81698563e+00 5 -1.79991498e+00 6.32824013e-01 9.28967867e-01 | -1.79991498e+00 6.32824013e-01 9.28967867e-01 6 7.13098536e-01 4.07158466e-01 4.85512387e-01 | 7.13098536e-01 4.07158466e-01 4.85512387e-01 7 3.26389669e+00 5.04787066e+00 4.40250538e+00 | 3.26389669e+00 5.04787066e+00 4.40250538e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = -35.87971569953509 2^p V(r_1,...,r_N) = -35.87971569953508 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 -4.10028003e-01 -3.55919986e+00 -5.92872560e-01 | -4.10028003e-01 -3.55919986e+00 -5.92872560e-01 1 1.53085483e+00 7.47952269e-01 9.98104010e-01 | 1.53085483e+00 7.47952269e-01 9.98104010e-01 2 -5.48867400e+00 4.81542550e-01 -2.37793444e+00 | -5.48867400e+00 4.81542550e-01 -2.37793444e+00 3 4.36784717e+00 2.32970504e+00 1.97270299e+00 | 4.36784717e+00 2.32970504e+00 1.97270299e+00 4 -4.10028003e-01 -3.55919986e+00 -5.92872560e-01 | -4.10028003e-01 -3.55919986e+00 -5.92872560e-01 5 1.53085483e+00 7.47952269e-01 9.98104010e-01 | 1.53085483e+00 7.47952269e-01 9.98104010e-01 6 -5.48867400e+00 4.81542550e-01 -2.37793444e+00 | -5.48867400e+00 4.81542550e-01 -2.37793444e+00 7 4.36784717e+00 2.32970504e+00 1.97270299e+00 | 4.36784717e+00 2.32970504e+00 1.97270299e+00 8 -4.10028003e-01 -3.55919986e+00 -5.92872560e-01 | -4.10028003e-01 -3.55919986e+00 -5.92872560e-01 9 1.53085483e+00 7.47952269e-01 9.98104010e-01 | 1.53085483e+00 7.47952269e-01 9.98104010e-01 10 -5.48867400e+00 4.81542550e-01 -2.37793444e+00 | -5.48867400e+00 4.81542550e-01 -2.37793444e+00 11 4.36784717e+00 2.32970504e+00 1.97270299e+00 | 4.36784717e+00 2.32970504e+00 1.97270299e+00 12 -4.10028003e-01 -3.55919986e+00 -5.92872560e-01 | -4.10028003e-01 -3.55919986e+00 -5.92872560e-01 13 1.53085483e+00 7.47952269e-01 9.98104010e-01 | 1.53085483e+00 7.47952269e-01 9.98104010e-01 14 -5.48867400e+00 4.81542550e-01 -2.37793444e+00 | -5.48867400e+00 4.81542550e-01 -2.37793444e+00 15 4.36784717e+00 2.32970504e+00 1.97270299e+00 | 4.36784717e+00 2.32970504e+00 1.97270299e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -15.665556952985549 2^p V(r_1,...,r_N) = -15.665556952985549 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 -2.20695077e-01 2.70781031e-01 1.86256023e+00 | -2.20695077e-01 2.70781031e-01 1.86256023e+00 1 3.60904093e+00 2.94125859e+00 -4.45482674e+00 | 3.60904093e+00 2.94125859e+00 -4.45482674e+00 2 2.80275718e-01 -1.07932230e+00 1.24015618e+00 | 2.80275718e-01 -1.07932230e+00 1.24015618e+00 3 -3.66862157e+00 -2.13271732e+00 1.35211033e+00 | -3.66862157e+00 -2.13271732e+00 1.35211033e+00 4 -2.20695077e-01 2.70781031e-01 1.86256023e+00 | -2.20695077e-01 2.70781031e-01 1.86256023e+00 5 3.60904093e+00 2.94125859e+00 -4.45482674e+00 | 3.60904093e+00 2.94125859e+00 -4.45482674e+00 6 2.80275718e-01 -1.07932230e+00 1.24015618e+00 | 2.80275718e-01 -1.07932230e+00 1.24015618e+00 7 -3.66862157e+00 -2.13271732e+00 1.35211033e+00 | -3.66862157e+00 -2.13271732e+00 1.35211033e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = -14.714644243726179 2^p V(r_1,...,r_N) = -14.714644243726177 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 2.90632096e+00 1.35170296e+00 -3.56483708e+00 | 2.90632096e+00 1.35170296e+00 -3.56483708e+00 1 -6.92466003e+00 -4.56785754e+00 4.55663058e+00 | -6.92466003e+00 -4.56785754e+00 4.55663058e+00 2 -3.54785391e+00 4.42899737e+00 5.07562988e+00 | -3.54785391e+00 4.42899737e+00 5.07562988e+00 3 7.56619298e+00 -1.21284279e+00 -6.06742338e+00 | 7.56619298e+00 -1.21284279e+00 -6.06742338e+00 4 2.90632096e+00 1.35170296e+00 -3.56483708e+00 | 2.90632096e+00 1.35170296e+00 -3.56483708e+00 5 -6.92466003e+00 -4.56785754e+00 4.55663058e+00 | -6.92466003e+00 -4.56785754e+00 4.55663058e+00 6 -3.54785391e+00 4.42899737e+00 5.07562988e+00 | -3.54785391e+00 4.42899737e+00 5.07562988e+00 7 7.56619298e+00 -1.21284279e+00 -6.06742338e+00 | 7.56619298e+00 -1.21284279e+00 -6.06742338e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 385.22361457670667 2^p V(r_1,...,r_N) = 385.22361457670974 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 -2.68097033e+01 1.98828300e+01 7.76839626e+00 | -2.68097033e+01 1.98828300e+01 7.76839626e+00 1 2.21318433e+01 -2.66933288e+01 1.14888638e+01 | 2.21318433e+01 -2.66933288e+01 1.14888638e+01 2 1.46966625e+01 1.45601102e+01 -1.60676752e+01 | 1.46966625e+01 1.45601102e+01 -1.60676752e+01 3 -1.00188025e+01 -7.74961140e+00 -3.18958491e+00 | -1.00188025e+01 -7.74961140e+00 -3.18958491e+00 4 -2.68097033e+01 1.98828300e+01 7.76839626e+00 | -2.68097033e+01 1.98828300e+01 7.76839626e+00 5 2.21318433e+01 -2.66933288e+01 1.14888638e+01 | 2.21318433e+01 -2.66933288e+01 1.14888638e+01 6 1.46966625e+01 1.45601102e+01 -1.60676752e+01 | 1.46966625e+01 1.45601102e+01 -1.60676752e+01 7 -1.00188025e+01 -7.74961140e+00 -3.18958491e+00 | -1.00188025e+01 -7.74961140e+00 -3.18958491e+00 8 -2.68097033e+01 1.98828300e+01 7.76839626e+00 | -2.68097033e+01 1.98828300e+01 7.76839626e+00 9 2.21318433e+01 -2.66933288e+01 1.14888638e+01 | 2.21318433e+01 -2.66933288e+01 1.14888638e+01 10 1.46966625e+01 1.45601102e+01 -1.60676752e+01 | 1.46966625e+01 1.45601102e+01 -1.60676752e+01 11 -1.00188025e+01 -7.74961140e+00 -3.18958491e+00 | -1.00188025e+01 -7.74961140e+00 -3.18958491e+00 12 -2.68097033e+01 1.98828300e+01 7.76839626e+00 | -2.68097033e+01 1.98828300e+01 7.76839626e+00 13 2.21318433e+01 -2.66933288e+01 1.14888638e+01 | 2.21318433e+01 -2.66933288e+01 1.14888638e+01 14 1.46966625e+01 1.45601102e+01 -1.60676752e+01 | 1.46966625e+01 1.45601102e+01 -1.60676752e+01 15 -1.00188025e+01 -7.74961140e+00 -3.18958491e+00 | -1.00188025e+01 -7.74961140e+00 -3.18958491e+00 16 -2.68097033e+01 1.98828300e+01 7.76839626e+00 | -2.68097033e+01 1.98828300e+01 7.76839626e+00 17 2.21318433e+01 -2.66933288e+01 1.14888638e+01 | 2.21318433e+01 -2.66933288e+01 1.14888638e+01 18 1.46966625e+01 1.45601102e+01 -1.60676752e+01 | 1.46966625e+01 1.45601102e+01 -1.60676752e+01 19 -1.00188025e+01 -7.74961140e+00 -3.18958491e+00 | -1.00188025e+01 -7.74961140e+00 -3.18958491e+00 20 -2.68097033e+01 1.98828300e+01 7.76839626e+00 | -2.68097033e+01 1.98828300e+01 7.76839626e+00 21 2.21318433e+01 -2.66933288e+01 1.14888638e+01 | 2.21318433e+01 -2.66933288e+01 1.14888638e+01 22 1.46966625e+01 1.45601102e+01 -1.60676752e+01 | 1.46966625e+01 1.45601102e+01 -1.60676752e+01 23 -1.00188025e+01 -7.74961140e+00 -3.18958491e+00 | -1.00188025e+01 -7.74961140e+00 -3.18958491e+00 24 -2.68097033e+01 1.98828300e+01 7.76839626e+00 | -2.68097033e+01 1.98828300e+01 7.76839626e+00 25 2.21318433e+01 -2.66933288e+01 1.14888638e+01 | 2.21318433e+01 -2.66933288e+01 1.14888638e+01 26 1.46966625e+01 1.45601102e+01 -1.60676752e+01 | 1.46966625e+01 1.45601102e+01 -1.60676752e+01 27 -1.00188025e+01 -7.74961140e+00 -3.18958491e+00 | -1.00188025e+01 -7.74961140e+00 -3.18958491e+00 28 -2.68097033e+01 1.98828300e+01 7.76839626e+00 | -2.68097033e+01 1.98828300e+01 7.76839626e+00 29 2.21318433e+01 -2.66933288e+01 1.14888638e+01 | 2.21318433e+01 -2.66933288e+01 1.14888638e+01 30 1.46966625e+01 1.45601102e+01 -1.60676752e+01 | 1.46966625e+01 1.45601102e+01 -1.60676752e+01 31 -1.00188025e+01 -7.74961140e+00 -3.18958491e+00 | -1.00188025e+01 -7.74961140e+00 -3.18958491e+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)) = 27.122935670904862 2^p V(r_1,...,r_N) = 27.122935670904862 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 3.22396869e+00 -4.57780575e+00 -1.61654532e+01 | 3.22396869e+00 -4.57780575e+00 -1.61654532e+01 1 -3.31404519e+00 9.84874828e+00 -1.89717867e+01 | -3.31404519e+00 9.84874828e+00 -1.89717867e+01 2 -6.41876049e+00 -8.80881131e+00 1.86522471e+01 | -6.41876049e+00 -8.80881131e+00 1.86522471e+01 3 6.50883699e+00 3.53786878e+00 1.64849927e+01 | 6.50883699e+00 3.53786878e+00 1.64849927e+01 4 3.22396869e+00 -4.57780575e+00 -1.61654532e+01 | 3.22396869e+00 -4.57780575e+00 -1.61654532e+01 5 -3.31404519e+00 9.84874828e+00 -1.89717867e+01 | -3.31404519e+00 9.84874828e+00 -1.89717867e+01 6 -6.41876049e+00 -8.80881131e+00 1.86522471e+01 | -6.41876049e+00 -8.80881131e+00 1.86522471e+01 7 6.50883699e+00 3.53786878e+00 1.64849927e+01 | 6.50883699e+00 3.53786878e+00 1.64849927e+01 8 3.22396869e+00 -4.57780575e+00 -1.61654532e+01 | 3.22396869e+00 -4.57780575e+00 -1.61654532e+01 9 -3.31404519e+00 9.84874828e+00 -1.89717867e+01 | -3.31404519e+00 9.84874828e+00 -1.89717867e+01 10 -6.41876049e+00 -8.80881131e+00 1.86522471e+01 | -6.41876049e+00 -8.80881131e+00 1.86522471e+01 11 6.50883699e+00 3.53786878e+00 1.64849927e+01 | 6.50883699e+00 3.53786878e+00 1.64849927e+01 12 3.22396869e+00 -4.57780575e+00 -1.61654532e+01 | 3.22396869e+00 -4.57780575e+00 -1.61654532e+01 13 -3.31404519e+00 9.84874828e+00 -1.89717867e+01 | -3.31404519e+00 9.84874828e+00 -1.89717867e+01 14 -6.41876049e+00 -8.80881131e+00 1.86522471e+01 | -6.41876049e+00 -8.80881131e+00 1.86522471e+01 15 6.50883699e+00 3.53786878e+00 1.64849927e+01 | 6.50883699e+00 3.53786878e+00 1.64849927e+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)) = 34.25870697567487 2^p V(r_1,...,r_N) = 34.2587069756749 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 5.29512519e+00 -1.87925071e+01 4.05298911e+00 | 5.29512519e+00 -1.87925071e+01 4.05298911e+00 1 4.31538349e+00 1.80180639e+01 -1.07318468e+00 | 4.31538349e+00 1.80180639e+01 -1.07318468e+00 2 -5.74136936e+00 -1.74725559e+01 -6.33837060e+00 | -5.74136936e+00 -1.74725559e+01 -6.33837060e+00 3 -3.86913932e+00 1.82469991e+01 3.35856618e+00 | -3.86913932e+00 1.82469991e+01 3.35856618e+00 4 5.29512519e+00 -1.87925071e+01 4.05298911e+00 | 5.29512519e+00 -1.87925071e+01 4.05298911e+00 5 4.31538349e+00 1.80180639e+01 -1.07318468e+00 | 4.31538349e+00 1.80180639e+01 -1.07318468e+00 6 -5.74136936e+00 -1.74725559e+01 -6.33837060e+00 | -5.74136936e+00 -1.74725559e+01 -6.33837060e+00 7 -3.86913932e+00 1.82469991e+01 3.35856618e+00 | -3.86913932e+00 1.82469991e+01 3.35856618e+00 8 5.29512519e+00 -1.87925071e+01 4.05298911e+00 | 5.29512519e+00 -1.87925071e+01 4.05298911e+00 9 4.31538349e+00 1.80180639e+01 -1.07318468e+00 | 4.31538349e+00 1.80180639e+01 -1.07318468e+00 10 -5.74136936e+00 -1.74725559e+01 -6.33837060e+00 | -5.74136936e+00 -1.74725559e+01 -6.33837060e+00 11 -3.86913932e+00 1.82469991e+01 3.35856618e+00 | -3.86913932e+00 1.82469991e+01 3.35856618e+00 12 5.29512519e+00 -1.87925071e+01 4.05298911e+00 | 5.29512519e+00 -1.87925071e+01 4.05298911e+00 13 4.31538349e+00 1.80180639e+01 -1.07318468e+00 | 4.31538349e+00 1.80180639e+01 -1.07318468e+00 14 -5.74136936e+00 -1.74725559e+01 -6.33837060e+00 | -5.74136936e+00 -1.74725559e+01 -6.33837060e+00 15 -3.86913932e+00 1.82469991e+01 3.35856618e+00 | -3.86913932e+00 1.82469991e+01 3.35856618e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 22.815444990755964 2^p V(r_1,...,r_N) = 22.81544499075597 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.21309475e+00 -2.01509164e+01 -1.95989617e+01 | -7.21309475e+00 -2.01509164e+01 -1.95989617e+01 1 1.24785839e+01 1.63930274e+01 -2.10649850e+01 | 1.24785839e+01 1.63930274e+01 -2.10649850e+01 2 1.12734272e+01 -2.01668564e+01 1.66790659e+01 | 1.12734272e+01 -2.01668564e+01 1.66790659e+01 3 -1.65389163e+01 2.39247453e+01 2.39848807e+01 | -1.65389163e+01 2.39247453e+01 2.39848807e+01 4 -7.21309475e+00 -2.01509164e+01 -1.95989617e+01 | -7.21309475e+00 -2.01509164e+01 -1.95989617e+01 5 1.24785839e+01 1.63930274e+01 -2.10649850e+01 | 1.24785839e+01 1.63930274e+01 -2.10649850e+01 6 1.12734272e+01 -2.01668564e+01 1.66790659e+01 | 1.12734272e+01 -2.01668564e+01 1.66790659e+01 7 -1.65389163e+01 2.39247453e+01 2.39848807e+01 | -1.65389163e+01 2.39247453e+01 2.39848807e+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)) = 163.1396679798836 2^p V(r_1,...,r_N) = 163.13966797988363 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 -4.18102331e+01 -1.33474658e+01 -3.32280010e+01 | -4.18102331e+01 -1.33474658e+01 -3.32280010e+01 1 3.81851253e+01 1.79849206e+01 -2.39911291e+01 | 3.81851253e+01 1.79849206e+01 -2.39911291e+01 2 3.95786406e+01 -1.50101225e+01 3.51400501e+01 | 3.95786406e+01 -1.50101225e+01 3.51400501e+01 3 -3.59535328e+01 1.03726678e+01 2.20790801e+01 | -3.59535328e+01 1.03726678e+01 2.20790801e+01 4 -4.18102331e+01 -1.33474658e+01 -3.32280010e+01 | -4.18102331e+01 -1.33474658e+01 -3.32280010e+01 5 3.81851253e+01 1.79849206e+01 -2.39911291e+01 | 3.81851253e+01 1.79849206e+01 -2.39911291e+01 6 3.95786406e+01 -1.50101225e+01 3.51400501e+01 | 3.95786406e+01 -1.50101225e+01 3.51400501e+01 7 -3.59535328e+01 1.03726678e+01 2.20790801e+01 | -3.59535328e+01 1.03726678e+01 2.20790801e+01 8 -4.18102331e+01 -1.33474658e+01 -3.32280010e+01 | -4.18102331e+01 -1.33474658e+01 -3.32280010e+01 9 3.81851253e+01 1.79849206e+01 -2.39911291e+01 | 3.81851253e+01 1.79849206e+01 -2.39911291e+01 10 3.95786406e+01 -1.50101225e+01 3.51400501e+01 | 3.95786406e+01 -1.50101225e+01 3.51400501e+01 11 -3.59535328e+01 1.03726678e+01 2.20790801e+01 | -3.59535328e+01 1.03726678e+01 2.20790801e+01 12 -4.18102331e+01 -1.33474658e+01 -3.32280010e+01 | -4.18102331e+01 -1.33474658e+01 -3.32280010e+01 13 3.81851253e+01 1.79849206e+01 -2.39911291e+01 | 3.81851253e+01 1.79849206e+01 -2.39911291e+01 14 3.95786406e+01 -1.50101225e+01 3.51400501e+01 | 3.95786406e+01 -1.50101225e+01 3.51400501e+01 15 -3.59535328e+01 1.03726678e+01 2.20790801e+01 | -3.59535328e+01 1.03726678e+01 2.20790801e+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)) = 9.197568027606652 2^p V(r_1,...,r_N) = 9.19756802760661 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 -1.56603057e+01 -9.33492507e+00 -1.51309622e+01 | -1.56603057e+01 -9.33492507e+00 -1.51309622e+01 1 1.20765485e+01 1.01387868e+01 -1.66143372e+01 | 1.20765485e+01 1.01387868e+01 -1.66143372e+01 2 1.95675323e+01 -1.29628852e+01 1.44294540e+01 | 1.95675323e+01 -1.29628852e+01 1.44294540e+01 3 -1.59837750e+01 1.21590235e+01 1.73158453e+01 | -1.59837750e+01 1.21590235e+01 1.73158453e+01 4 -1.56603057e+01 -9.33492507e+00 -1.51309622e+01 | -1.56603057e+01 -9.33492507e+00 -1.51309622e+01 5 1.20765485e+01 1.01387868e+01 -1.66143372e+01 | 1.20765485e+01 1.01387868e+01 -1.66143372e+01 6 1.95675323e+01 -1.29628852e+01 1.44294540e+01 | 1.95675323e+01 -1.29628852e+01 1.44294540e+01 7 -1.59837750e+01 1.21590235e+01 1.73158453e+01 | -1.59837750e+01 1.21590235e+01 1.73158453e+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)) = 29.058955287548194 2^p V(r_1,...,r_N) = 29.05895528754818 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 -2.28166574e+01 -1.77399734e+01 9.10362721e+00 | -2.28166574e+01 -1.77399734e+01 9.10362721e+00 1 2.07488790e+01 1.73705822e+01 4.29125018e+00 | 2.07488790e+01 1.73705822e+01 4.29125018e+00 2 2.23958703e+01 -2.52974331e+01 -9.47554051e+00 | 2.23958703e+01 -2.52974331e+01 -9.47554051e+00 3 -2.03280919e+01 2.56668243e+01 -3.91933688e+00 | -2.03280919e+01 2.56668243e+01 -3.91933688e+00 4 -2.28166574e+01 -1.77399734e+01 9.10362721e+00 | -2.28166574e+01 -1.77399734e+01 9.10362721e+00 5 2.07488790e+01 1.73705822e+01 4.29125018e+00 | 2.07488790e+01 1.73705822e+01 4.29125018e+00 6 2.23958703e+01 -2.52974331e+01 -9.47554051e+00 | 2.23958703e+01 -2.52974331e+01 -9.47554051e+00 7 -2.03280919e+01 2.56668243e+01 -3.91933688e+00 | -2.03280919e+01 2.56668243e+01 -3.91933688e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al C Ti, PBC = TTT (Configuration in file "config-AlCTi-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)) = 291.81231719969554 2^p V(r_1,...,r_N) = 291.8123171996958 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 -1.03510802e+00 6.07884899e-01 -7.45200869e+00 | -1.03510802e+00 6.07884899e-01 -7.45200869e+00 1 -3.90808193e+01 -1.25562837e+01 5.46250770e+01 | -3.90808193e+01 -1.25562837e+01 5.46250770e+01 2 -8.14156519e+00 2.17125949e+01 -2.92046487e+00 | -8.14156519e+00 2.17125949e+01 -2.92046487e+00 3 4.82574925e+01 -9.76419605e+00 -4.42526035e+01 | 4.82574925e+01 -9.76419605e+00 -4.42526035e+01 4 -1.03510802e+00 6.07884899e-01 -7.45200869e+00 | -1.03510802e+00 6.07884899e-01 -7.45200869e+00 5 -3.90808193e+01 -1.25562837e+01 5.46250770e+01 | -3.90808193e+01 -1.25562837e+01 5.46250770e+01 6 -8.14156519e+00 2.17125949e+01 -2.92046487e+00 | -8.14156519e+00 2.17125949e+01 -2.92046487e+00 7 4.82574925e+01 -9.76419605e+00 -4.42526035e+01 | 4.82574925e+01 -9.76419605e+00 -4.42526035e+01 8 -1.03510802e+00 6.07884899e-01 -7.45200869e+00 | -1.03510802e+00 6.07884899e-01 -7.45200869e+00 9 -3.90808193e+01 -1.25562837e+01 5.46250770e+01 | -3.90808193e+01 -1.25562837e+01 5.46250770e+01 10 -8.14156519e+00 2.17125949e+01 -2.92046487e+00 | -8.14156519e+00 2.17125949e+01 -2.92046487e+00 11 4.82574925e+01 -9.76419605e+00 -4.42526035e+01 | 4.82574925e+01 -9.76419605e+00 -4.42526035e+01 12 -1.03510802e+00 6.07884899e-01 -7.45200869e+00 | -1.03510802e+00 6.07884899e-01 -7.45200869e+00 13 -3.90808193e+01 -1.25562837e+01 5.46250770e+01 | -3.90808193e+01 -1.25562837e+01 5.46250770e+01 14 -8.14156519e+00 2.17125949e+01 -2.92046487e+00 | -8.14156519e+00 2.17125949e+01 -2.92046487e+00 15 4.82574925e+01 -9.76419605e+00 -4.42526035e+01 | 4.82574925e+01 -9.76419605e+00 -4.42526035e+01 16 -1.03510802e+00 6.07884899e-01 -7.45200869e+00 | -1.03510802e+00 6.07884899e-01 -7.45200869e+00 17 -3.90808193e+01 -1.25562837e+01 5.46250770e+01 | -3.90808193e+01 -1.25562837e+01 5.46250770e+01 18 -8.14156519e+00 2.17125949e+01 -2.92046487e+00 | -8.14156519e+00 2.17125949e+01 -2.92046487e+00 19 4.82574925e+01 -9.76419605e+00 -4.42526035e+01 | 4.82574925e+01 -9.76419605e+00 -4.42526035e+01 20 -1.03510802e+00 6.07884899e-01 -7.45200869e+00 | -1.03510802e+00 6.07884899e-01 -7.45200869e+00 21 -3.90808193e+01 -1.25562837e+01 5.46250770e+01 | -3.90808193e+01 -1.25562837e+01 5.46250770e+01 22 -8.14156519e+00 2.17125949e+01 -2.92046487e+00 | -8.14156519e+00 2.17125949e+01 -2.92046487e+00 23 4.82574925e+01 -9.76419605e+00 -4.42526035e+01 | 4.82574925e+01 -9.76419605e+00 -4.42526035e+01 24 -1.03510802e+00 6.07884899e-01 -7.45200869e+00 | -1.03510802e+00 6.07884899e-01 -7.45200869e+00 25 -3.90808193e+01 -1.25562837e+01 5.46250770e+01 | -3.90808193e+01 -1.25562837e+01 5.46250770e+01 26 -8.14156519e+00 2.17125949e+01 -2.92046487e+00 | -8.14156519e+00 2.17125949e+01 -2.92046487e+00 27 4.82574925e+01 -9.76419605e+00 -4.42526035e+01 | 4.82574925e+01 -9.76419605e+00 -4.42526035e+01 28 -1.03510802e+00 6.07884899e-01 -7.45200869e+00 | -1.03510802e+00 6.07884899e-01 -7.45200869e+00 29 -3.90808193e+01 -1.25562837e+01 5.46250770e+01 | -3.90808193e+01 -1.25562837e+01 5.46250770e+01 30 -8.14156519e+00 2.17125949e+01 -2.92046487e+00 | -8.14156519e+00 2.17125949e+01 -2.92046487e+00 31 4.82574925e+01 -9.76419605e+00 -4.42526035e+01 | 4.82574925e+01 -9.76419605e+00 -4.42526035e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al C Ti, PBC = TTF (Configuration in file "config-AlCTi-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)) = 171.59246100148093 2^p V(r_1,...,r_N) = 171.59246100148079 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 -2.54731443e+01 2.90501194e+00 -5.73802560e+01 | -2.54731443e+01 2.90501194e+00 -5.73802560e+01 1 8.21685603e+00 -2.33463384e+01 -6.44307134e+01 | 8.21685603e+00 -2.33463384e+01 -6.44307134e+01 2 2.64936863e+01 2.26723080e+01 1.07404958e+02 | 2.64936863e+01 2.26723080e+01 1.07404958e+02 3 -9.23739804e+00 -2.23098156e+00 1.44060112e+01 | -9.23739804e+00 -2.23098156e+00 1.44060112e+01 4 -2.54731443e+01 2.90501194e+00 -5.73802560e+01 | -2.54731443e+01 2.90501194e+00 -5.73802560e+01 5 8.21685603e+00 -2.33463384e+01 -6.44307134e+01 | 8.21685603e+00 -2.33463384e+01 -6.44307134e+01 6 2.64936863e+01 2.26723080e+01 1.07404958e+02 | 2.64936863e+01 2.26723080e+01 1.07404958e+02 7 -9.23739804e+00 -2.23098156e+00 1.44060112e+01 | -9.23739804e+00 -2.23098156e+00 1.44060112e+01 8 -2.54731443e+01 2.90501194e+00 -5.73802560e+01 | -2.54731443e+01 2.90501194e+00 -5.73802560e+01 9 8.21685603e+00 -2.33463384e+01 -6.44307134e+01 | 8.21685603e+00 -2.33463384e+01 -6.44307134e+01 10 2.64936863e+01 2.26723080e+01 1.07404958e+02 | 2.64936863e+01 2.26723080e+01 1.07404958e+02 11 -9.23739804e+00 -2.23098156e+00 1.44060112e+01 | -9.23739804e+00 -2.23098156e+00 1.44060112e+01 12 -2.54731443e+01 2.90501194e+00 -5.73802560e+01 | -2.54731443e+01 2.90501194e+00 -5.73802560e+01 13 8.21685603e+00 -2.33463384e+01 -6.44307134e+01 | 8.21685603e+00 -2.33463384e+01 -6.44307134e+01 14 2.64936863e+01 2.26723080e+01 1.07404958e+02 | 2.64936863e+01 2.26723080e+01 1.07404958e+02 15 -9.23739804e+00 -2.23098156e+00 1.44060112e+01 | -9.23739804e+00 -2.23098156e+00 1.44060112e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al C Ti, PBC = TFT (Configuration in file "config-AlCTi-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)) = 38.25999399022319 2^p V(r_1,...,r_N) = 38.25999399022327 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 -4.73112783e+00 -2.99361882e+01 -1.55853251e+01 | -4.73112783e+00 -2.99361882e+01 -1.55853251e+01 1 -2.08075867e+01 1.35604628e+01 -9.87095617e+00 | -2.08075867e+01 1.35604628e+01 -9.87095617e+00 2 6.40713195e+00 -1.22572150e+00 1.10802562e+01 | 6.40713195e+00 -1.22572150e+00 1.10802562e+01 3 1.91315826e+01 1.76014469e+01 1.43760251e+01 | 1.91315826e+01 1.76014469e+01 1.43760251e+01 4 -4.73112783e+00 -2.99361882e+01 -1.55853251e+01 | -4.73112783e+00 -2.99361882e+01 -1.55853251e+01 5 -2.08075867e+01 1.35604628e+01 -9.87095617e+00 | -2.08075867e+01 1.35604628e+01 -9.87095617e+00 6 6.40713195e+00 -1.22572150e+00 1.10802562e+01 | 6.40713195e+00 -1.22572150e+00 1.10802562e+01 7 1.91315826e+01 1.76014469e+01 1.43760251e+01 | 1.91315826e+01 1.76014469e+01 1.43760251e+01 8 -4.73112783e+00 -2.99361882e+01 -1.55853251e+01 | -4.73112783e+00 -2.99361882e+01 -1.55853251e+01 9 -2.08075867e+01 1.35604628e+01 -9.87095617e+00 | -2.08075867e+01 1.35604628e+01 -9.87095617e+00 10 6.40713195e+00 -1.22572150e+00 1.10802562e+01 | 6.40713195e+00 -1.22572150e+00 1.10802562e+01 11 1.91315826e+01 1.76014469e+01 1.43760251e+01 | 1.91315826e+01 1.76014469e+01 1.43760251e+01 12 -4.73112783e+00 -2.99361882e+01 -1.55853251e+01 | -4.73112783e+00 -2.99361882e+01 -1.55853251e+01 13 -2.08075867e+01 1.35604628e+01 -9.87095617e+00 | -2.08075867e+01 1.35604628e+01 -9.87095617e+00 14 6.40713195e+00 -1.22572150e+00 1.10802562e+01 | 6.40713195e+00 -1.22572150e+00 1.10802562e+01 15 1.91315826e+01 1.76014469e+01 1.43760251e+01 | 1.91315826e+01 1.76014469e+01 1.43760251e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al C Ti, PBC = TFF (Configuration in file "config-AlCTi-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)) = 25.814619818244548 2^p V(r_1,...,r_N) = 25.81461981824456 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 -1.89993348e+01 -4.72302785e+01 -4.24248506e+00 | -1.89993348e+01 -4.72302785e+01 -4.24248506e+00 1 3.30706360e+01 3.58149865e+01 -3.70225878e+01 | 3.30706360e+01 3.58149865e+01 -3.70225878e+01 2 5.04521846e+00 -4.09815947e+00 5.62602611e+00 | 5.04521846e+00 -4.09815947e+00 5.62602611e+00 3 -1.91165197e+01 1.55134515e+01 3.56390468e+01 | -1.91165197e+01 1.55134515e+01 3.56390468e+01 4 -1.89993348e+01 -4.72302785e+01 -4.24248506e+00 | -1.89993348e+01 -4.72302785e+01 -4.24248506e+00 5 3.30706360e+01 3.58149865e+01 -3.70225878e+01 | 3.30706360e+01 3.58149865e+01 -3.70225878e+01 6 5.04521846e+00 -4.09815947e+00 5.62602611e+00 | 5.04521846e+00 -4.09815947e+00 5.62602611e+00 7 -1.91165197e+01 1.55134515e+01 3.56390468e+01 | -1.91165197e+01 1.55134515e+01 3.56390468e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al C Ti, PBC = FTT (Configuration in file "config-AlCTi-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)) = 92.03137459461847 2^p V(r_1,...,r_N) = 92.03137459461847 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 -3.22033811e+01 5.40290284e+01 -4.74719212e+01 | -3.22033811e+01 5.40290284e+01 -4.74719212e+01 1 3.65681232e+01 -9.81929413e+00 -7.23951902e+00 | 3.65681232e+01 -9.81929413e+00 -7.23951902e+00 2 1.10651646e+01 7.75039297e+00 3.34459355e+00 | 1.10651646e+01 7.75039297e+00 3.34459355e+00 3 -1.54299066e+01 -5.19601273e+01 5.13668466e+01 | -1.54299066e+01 -5.19601273e+01 5.13668466e+01 4 -3.22033811e+01 5.40290284e+01 -4.74719212e+01 | -3.22033811e+01 5.40290284e+01 -4.74719212e+01 5 3.65681232e+01 -9.81929413e+00 -7.23951902e+00 | 3.65681232e+01 -9.81929413e+00 -7.23951902e+00 6 1.10651646e+01 7.75039297e+00 3.34459355e+00 | 1.10651646e+01 7.75039297e+00 3.34459355e+00 7 -1.54299066e+01 -5.19601273e+01 5.13668466e+01 | -1.54299066e+01 -5.19601273e+01 5.13668466e+01 8 -3.22033811e+01 5.40290284e+01 -4.74719212e+01 | -3.22033811e+01 5.40290284e+01 -4.74719212e+01 9 3.65681232e+01 -9.81929413e+00 -7.23951902e+00 | 3.65681232e+01 -9.81929413e+00 -7.23951902e+00 10 1.10651646e+01 7.75039297e+00 3.34459355e+00 | 1.10651646e+01 7.75039297e+00 3.34459355e+00 11 -1.54299066e+01 -5.19601273e+01 5.13668466e+01 | -1.54299066e+01 -5.19601273e+01 5.13668466e+01 12 -3.22033811e+01 5.40290284e+01 -4.74719212e+01 | -3.22033811e+01 5.40290284e+01 -4.74719212e+01 13 3.65681232e+01 -9.81929413e+00 -7.23951902e+00 | 3.65681232e+01 -9.81929413e+00 -7.23951902e+00 14 1.10651646e+01 7.75039297e+00 3.34459355e+00 | 1.10651646e+01 7.75039297e+00 3.34459355e+00 15 -1.54299066e+01 -5.19601273e+01 5.13668466e+01 | -1.54299066e+01 -5.19601273e+01 5.13668466e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al C Ti, PBC = FTF (Configuration in file "config-AlCTi-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)) = 59.790148932529156 2^p V(r_1,...,r_N) = 59.79014893252925 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 -5.12855999e+01 -2.48998351e+01 -2.31319426e+01 | -5.12855999e+01 -2.48998351e+01 -2.31319426e+01 1 9.51060282e+01 2.54068181e+01 -3.76946143e+01 | 9.51060282e+01 2.54068181e+01 -3.76946143e+01 2 1.07344294e+01 -3.46434758e+00 1.00059410e+01 | 1.07344294e+01 -3.46434758e+00 1.00059410e+01 3 -5.45548577e+01 2.95736458e+00 5.08206159e+01 | -5.45548577e+01 2.95736458e+00 5.08206159e+01 4 -5.12855999e+01 -2.48998351e+01 -2.31319426e+01 | -5.12855999e+01 -2.48998351e+01 -2.31319426e+01 5 9.51060282e+01 2.54068181e+01 -3.76946143e+01 | 9.51060282e+01 2.54068181e+01 -3.76946143e+01 6 1.07344294e+01 -3.46434758e+00 1.00059410e+01 | 1.07344294e+01 -3.46434758e+00 1.00059410e+01 7 -5.45548577e+01 2.95736458e+00 5.08206159e+01 | -5.45548577e+01 2.95736458e+00 5.08206159e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al C Ti, PBC = FFT (Configuration in file "config-AlCTi-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)) = -9.765036075208263 2^p V(r_1,...,r_N) = -9.765036075208272 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 -1.22722623e+01 -1.58095020e+01 -5.10936153e+00 | -1.22722623e+01 -1.58095020e+01 -5.10936153e+00 1 1.89781461e+01 1.01781557e+01 -5.01972845e+00 | 1.89781461e+01 1.01781557e+01 -5.01972845e+00 2 5.60819115e+00 -3.12153275e+00 4.52658093e+00 | 5.60819115e+00 -3.12153275e+00 4.52658093e+00 3 -1.23140750e+01 8.75287899e+00 5.60250905e+00 | -1.23140750e+01 8.75287899e+00 5.60250905e+00 4 -1.22722623e+01 -1.58095020e+01 -5.10936153e+00 | -1.22722623e+01 -1.58095020e+01 -5.10936153e+00 5 1.89781461e+01 1.01781557e+01 -5.01972845e+00 | 1.89781461e+01 1.01781557e+01 -5.01972845e+00 6 5.60819115e+00 -3.12153275e+00 4.52658093e+00 | 5.60819115e+00 -3.12153275e+00 4.52658093e+00 7 -1.23140750e+01 8.75287899e+00 5.60250905e+00 | -1.23140750e+01 8.75287899e+00 5.60250905e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-11-29 18:29:40) ===