!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 Supported species : C Pt random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = 11637.342876447481 2^p V(r_1,...,r_N) = 11637.34287644747 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 4.02820547e+02 -5.01279034e+02 1.14075695e+02 | 4.02820547e+02 -5.01279034e+02 1.14075695e+02 1 -4.21099417e+02 3.86673999e+02 -1.79527249e+02 | -4.21099417e+02 3.86673999e+02 -1.79527249e+02 2 -1.17821380e+02 -2.09490517e+02 -9.70226795e+01 | -1.17821380e+02 -2.09490517e+02 -9.70226795e+01 3 1.36100249e+02 3.24095552e+02 1.62474234e+02 | 1.36100249e+02 3.24095552e+02 1.62474234e+02 4 4.02820547e+02 -5.01279034e+02 1.14075695e+02 | 4.02820547e+02 -5.01279034e+02 1.14075695e+02 5 -4.21099417e+02 3.86673999e+02 -1.79527249e+02 | -4.21099417e+02 3.86673999e+02 -1.79527249e+02 6 -1.17821380e+02 -2.09490517e+02 -9.70226795e+01 | -1.17821380e+02 -2.09490517e+02 -9.70226795e+01 7 1.36100249e+02 3.24095552e+02 1.62474234e+02 | 1.36100249e+02 3.24095552e+02 1.62474234e+02 8 4.02820547e+02 -5.01279034e+02 1.14075695e+02 | 4.02820547e+02 -5.01279034e+02 1.14075695e+02 9 -4.21099417e+02 3.86673999e+02 -1.79527249e+02 | -4.21099417e+02 3.86673999e+02 -1.79527249e+02 10 -1.17821380e+02 -2.09490517e+02 -9.70226795e+01 | -1.17821380e+02 -2.09490517e+02 -9.70226795e+01 11 1.36100249e+02 3.24095552e+02 1.62474234e+02 | 1.36100249e+02 3.24095552e+02 1.62474234e+02 12 4.02820547e+02 -5.01279034e+02 1.14075695e+02 | 4.02820547e+02 -5.01279034e+02 1.14075695e+02 13 -4.21099417e+02 3.86673999e+02 -1.79527249e+02 | -4.21099417e+02 3.86673999e+02 -1.79527249e+02 14 -1.17821380e+02 -2.09490517e+02 -9.70226795e+01 | -1.17821380e+02 -2.09490517e+02 -9.70226795e+01 15 1.36100249e+02 3.24095552e+02 1.62474234e+02 | 1.36100249e+02 3.24095552e+02 1.62474234e+02 16 4.02820547e+02 -5.01279034e+02 1.14075695e+02 | 4.02820547e+02 -5.01279034e+02 1.14075695e+02 17 -4.21099417e+02 3.86673999e+02 -1.79527249e+02 | -4.21099417e+02 3.86673999e+02 -1.79527249e+02 18 -1.17821380e+02 -2.09490517e+02 -9.70226795e+01 | -1.17821380e+02 -2.09490517e+02 -9.70226795e+01 19 1.36100249e+02 3.24095552e+02 1.62474234e+02 | 1.36100249e+02 3.24095552e+02 1.62474234e+02 20 4.02820547e+02 -5.01279034e+02 1.14075695e+02 | 4.02820547e+02 -5.01279034e+02 1.14075695e+02 21 -4.21099417e+02 3.86673999e+02 -1.79527249e+02 | -4.21099417e+02 3.86673999e+02 -1.79527249e+02 22 -1.17821380e+02 -2.09490517e+02 -9.70226795e+01 | -1.17821380e+02 -2.09490517e+02 -9.70226795e+01 23 1.36100249e+02 3.24095552e+02 1.62474234e+02 | 1.36100249e+02 3.24095552e+02 1.62474234e+02 24 4.02820547e+02 -5.01279034e+02 1.14075695e+02 | 4.02820547e+02 -5.01279034e+02 1.14075695e+02 25 -4.21099417e+02 3.86673999e+02 -1.79527249e+02 | -4.21099417e+02 3.86673999e+02 -1.79527249e+02 26 -1.17821380e+02 -2.09490517e+02 -9.70226795e+01 | -1.17821380e+02 -2.09490517e+02 -9.70226795e+01 27 1.36100249e+02 3.24095552e+02 1.62474234e+02 | 1.36100249e+02 3.24095552e+02 1.62474234e+02 28 4.02820547e+02 -5.01279034e+02 1.14075695e+02 | 4.02820547e+02 -5.01279034e+02 1.14075695e+02 29 -4.21099417e+02 3.86673999e+02 -1.79527249e+02 | -4.21099417e+02 3.86673999e+02 -1.79527249e+02 30 -1.17821380e+02 -2.09490517e+02 -9.70226795e+01 | -1.17821380e+02 -2.09490517e+02 -9.70226795e+01 31 1.36100249e+02 3.24095552e+02 1.62474234e+02 | 1.36100249e+02 3.24095552e+02 1.62474234e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4321.851945584223 2^p V(r_1,...,r_N) = 4321.851945584236 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 5.99514239e+02 6.51135600e+02 -8.65953801e+02 | 5.99514239e+02 6.51135600e+02 -8.65953801e+02 1 -5.28687840e+02 -2.59443507e+02 -9.13133806e+02 | -5.28687840e+02 -2.59443507e+02 -9.13133806e+02 2 -2.93051784e+02 -3.27969763e+02 6.56411964e+02 | -2.93051784e+02 -3.27969763e+02 6.56411964e+02 3 2.22225385e+02 -6.37223305e+01 1.12267564e+03 | 2.22225385e+02 -6.37223305e+01 1.12267564e+03 4 5.99514239e+02 6.51135600e+02 -8.65953801e+02 | 5.99514239e+02 6.51135600e+02 -8.65953801e+02 5 -5.28687840e+02 -2.59443507e+02 -9.13133806e+02 | -5.28687840e+02 -2.59443507e+02 -9.13133806e+02 6 -2.93051784e+02 -3.27969763e+02 6.56411964e+02 | -2.93051784e+02 -3.27969763e+02 6.56411964e+02 7 2.22225385e+02 -6.37223305e+01 1.12267564e+03 | 2.22225385e+02 -6.37223305e+01 1.12267564e+03 8 5.99514239e+02 6.51135600e+02 -8.65953801e+02 | 5.99514239e+02 6.51135600e+02 -8.65953801e+02 9 -5.28687840e+02 -2.59443507e+02 -9.13133806e+02 | -5.28687840e+02 -2.59443507e+02 -9.13133806e+02 10 -2.93051784e+02 -3.27969763e+02 6.56411964e+02 | -2.93051784e+02 -3.27969763e+02 6.56411964e+02 11 2.22225385e+02 -6.37223305e+01 1.12267564e+03 | 2.22225385e+02 -6.37223305e+01 1.12267564e+03 12 5.99514239e+02 6.51135600e+02 -8.65953801e+02 | 5.99514239e+02 6.51135600e+02 -8.65953801e+02 13 -5.28687840e+02 -2.59443507e+02 -9.13133806e+02 | -5.28687840e+02 -2.59443507e+02 -9.13133806e+02 14 -2.93051784e+02 -3.27969763e+02 6.56411964e+02 | -2.93051784e+02 -3.27969763e+02 6.56411964e+02 15 2.22225385e+02 -6.37223305e+01 1.12267564e+03 | 2.22225385e+02 -6.37223305e+01 1.12267564e+03 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4113.435099883254 2^p V(r_1,...,r_N) = 4113.4350998832515 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 4.60403923e+02 -6.47121216e+02 -3.60846818e+02 | 4.60403923e+02 -6.47121216e+02 -3.60846818e+02 1 -2.98881978e+02 8.64986706e+02 -1.19620979e+02 | -2.98881978e+02 8.64986706e+02 -1.19620979e+02 2 -5.42014999e+02 -9.35597424e+02 1.57506681e+02 | -5.42014999e+02 -9.35597424e+02 1.57506681e+02 3 3.80493054e+02 7.17731933e+02 3.22961116e+02 | 3.80493054e+02 7.17731933e+02 3.22961116e+02 4 4.60403923e+02 -6.47121216e+02 -3.60846818e+02 | 4.60403923e+02 -6.47121216e+02 -3.60846818e+02 5 -2.98881978e+02 8.64986706e+02 -1.19620979e+02 | -2.98881978e+02 8.64986706e+02 -1.19620979e+02 6 -5.42014999e+02 -9.35597424e+02 1.57506681e+02 | -5.42014999e+02 -9.35597424e+02 1.57506681e+02 7 3.80493054e+02 7.17731933e+02 3.22961116e+02 | 3.80493054e+02 7.17731933e+02 3.22961116e+02 8 4.60403923e+02 -6.47121216e+02 -3.60846818e+02 | 4.60403923e+02 -6.47121216e+02 -3.60846818e+02 9 -2.98881978e+02 8.64986706e+02 -1.19620979e+02 | -2.98881978e+02 8.64986706e+02 -1.19620979e+02 10 -5.42014999e+02 -9.35597424e+02 1.57506681e+02 | -5.42014999e+02 -9.35597424e+02 1.57506681e+02 11 3.80493054e+02 7.17731933e+02 3.22961116e+02 | 3.80493054e+02 7.17731933e+02 3.22961116e+02 12 4.60403923e+02 -6.47121216e+02 -3.60846818e+02 | 4.60403923e+02 -6.47121216e+02 -3.60846818e+02 13 -2.98881978e+02 8.64986706e+02 -1.19620979e+02 | -2.98881978e+02 8.64986706e+02 -1.19620979e+02 14 -5.42014999e+02 -9.35597424e+02 1.57506681e+02 | -5.42014999e+02 -9.35597424e+02 1.57506681e+02 15 3.80493054e+02 7.17731933e+02 3.22961116e+02 | 3.80493054e+02 7.17731933e+02 3.22961116e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1167.5661444801065 2^p V(r_1,...,r_N) = 1167.5661444801065 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 1.33670398e+02 -7.14634336e+02 -5.31027560e+02 | 1.33670398e+02 -7.14634336e+02 -5.31027560e+02 1 -3.74956060e+02 6.69981973e+02 -4.81895330e+02 | -3.74956060e+02 6.69981973e+02 -4.81895330e+02 2 -2.79383994e+02 -3.72289873e+02 6.35870206e+02 | -2.79383994e+02 -3.72289873e+02 6.35870206e+02 3 5.20669655e+02 4.16942236e+02 3.77052684e+02 | 5.20669655e+02 4.16942236e+02 3.77052684e+02 4 1.33670398e+02 -7.14634336e+02 -5.31027560e+02 | 1.33670398e+02 -7.14634336e+02 -5.31027560e+02 5 -3.74956060e+02 6.69981973e+02 -4.81895330e+02 | -3.74956060e+02 6.69981973e+02 -4.81895330e+02 6 -2.79383994e+02 -3.72289873e+02 6.35870206e+02 | -2.79383994e+02 -3.72289873e+02 6.35870206e+02 7 5.20669655e+02 4.16942236e+02 3.77052684e+02 | 5.20669655e+02 4.16942236e+02 3.77052684e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3982.1103913758325 2^p V(r_1,...,r_N) = 3982.11039137583 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 -2.74879522e+02 -8.26461717e+01 -7.13664550e+01 | -2.74879522e+02 -8.26461717e+01 -7.13664550e+01 1 1.15557630e+02 -3.92891570e+02 3.03061731e+02 | 1.15557630e+02 -3.92891570e+02 3.03061731e+02 2 8.93098998e+02 4.36782389e+02 -4.99068768e+02 | 8.93098998e+02 4.36782389e+02 -4.99068768e+02 3 -7.33777106e+02 3.87553537e+01 2.67373492e+02 | -7.33777106e+02 3.87553537e+01 2.67373492e+02 4 -2.74879522e+02 -8.26461717e+01 -7.13664550e+01 | -2.74879522e+02 -8.26461717e+01 -7.13664550e+01 5 1.15557630e+02 -3.92891570e+02 3.03061731e+02 | 1.15557630e+02 -3.92891570e+02 3.03061731e+02 6 8.93098998e+02 4.36782389e+02 -4.99068768e+02 | 8.93098998e+02 4.36782389e+02 -4.99068768e+02 7 -7.33777106e+02 3.87553537e+01 2.67373492e+02 | -7.33777106e+02 3.87553537e+01 2.67373492e+02 8 -2.74879522e+02 -8.26461717e+01 -7.13664550e+01 | -2.74879522e+02 -8.26461717e+01 -7.13664550e+01 9 1.15557630e+02 -3.92891570e+02 3.03061731e+02 | 1.15557630e+02 -3.92891570e+02 3.03061731e+02 10 8.93098998e+02 4.36782389e+02 -4.99068768e+02 | 8.93098998e+02 4.36782389e+02 -4.99068768e+02 11 -7.33777106e+02 3.87553537e+01 2.67373492e+02 | -7.33777106e+02 3.87553537e+01 2.67373492e+02 12 -2.74879522e+02 -8.26461717e+01 -7.13664550e+01 | -2.74879522e+02 -8.26461717e+01 -7.13664550e+01 13 1.15557630e+02 -3.92891570e+02 3.03061731e+02 | 1.15557630e+02 -3.92891570e+02 3.03061731e+02 14 8.93098998e+02 4.36782389e+02 -4.99068768e+02 | 8.93098998e+02 4.36782389e+02 -4.99068768e+02 15 -7.33777106e+02 3.87553537e+01 2.67373492e+02 | -7.33777106e+02 3.87553537e+01 2.67373492e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1446.7597463222507 2^p V(r_1,...,r_N) = 1446.7597463222503 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 -8.30616852e+02 1.39666238e+02 -6.77253755e+02 | -8.30616852e+02 1.39666238e+02 -6.77253755e+02 1 5.17660575e+02 -1.50700780e+02 -4.83428765e+02 | 5.17660575e+02 -1.50700780e+02 -4.83428765e+02 2 7.64220311e+02 1.45667776e+02 5.16596061e+02 | 7.64220311e+02 1.45667776e+02 5.16596061e+02 3 -4.51264034e+02 -1.34633234e+02 6.44086459e+02 | -4.51264034e+02 -1.34633234e+02 6.44086459e+02 4 -8.30616852e+02 1.39666238e+02 -6.77253755e+02 | -8.30616852e+02 1.39666238e+02 -6.77253755e+02 5 5.17660575e+02 -1.50700780e+02 -4.83428765e+02 | 5.17660575e+02 -1.50700780e+02 -4.83428765e+02 6 7.64220311e+02 1.45667776e+02 5.16596061e+02 | 7.64220311e+02 1.45667776e+02 5.16596061e+02 7 -4.51264034e+02 -1.34633234e+02 6.44086459e+02 | -4.51264034e+02 -1.34633234e+02 6.44086459e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1823.7953036028189 2^p V(r_1,...,r_N) = 1823.7953036028182 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 -3.11513743e+02 -7.72561331e+02 4.70136752e+02 | -3.11513743e+02 -7.72561331e+02 4.70136752e+02 1 8.65193578e+02 5.03902625e+02 -4.01578769e+02 | 8.65193578e+02 5.03902625e+02 -4.01578769e+02 2 5.63143764e+02 -4.16185575e+02 1.26841082e+02 | 5.63143764e+02 -4.16185575e+02 1.26841082e+02 3 -1.11682360e+03 6.84844281e+02 -1.95399065e+02 | -1.11682360e+03 6.84844281e+02 -1.95399065e+02 4 -3.11513743e+02 -7.72561331e+02 4.70136752e+02 | -3.11513743e+02 -7.72561331e+02 4.70136752e+02 5 8.65193578e+02 5.03902625e+02 -4.01578769e+02 | 8.65193578e+02 5.03902625e+02 -4.01578769e+02 6 5.63143764e+02 -4.16185575e+02 1.26841082e+02 | 5.63143764e+02 -4.16185575e+02 1.26841082e+02 7 -1.11682360e+03 6.84844281e+02 -1.95399065e+02 | -1.11682360e+03 6.84844281e+02 -1.95399065e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTT (Configuration in file "config-Pt-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)) = 910.4185120221345 2^p V(r_1,...,r_N) = 910.4185120221308 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 -4.50413797e+01 -9.10731342e+01 -1.15129082e+02 | -4.50413797e+01 -9.10731342e+01 -1.15129082e+02 1 5.51272173e+01 2.51289418e+01 -8.91409477e+01 | 5.51272173e+01 2.51289418e+01 -8.91409477e+01 2 4.65046116e+01 -2.56373815e+01 7.61647161e+01 | 4.65046116e+01 -2.56373815e+01 7.61647161e+01 3 -5.65904492e+01 9.15815739e+01 1.28105314e+02 | -5.65904492e+01 9.15815739e+01 1.28105314e+02 4 -4.50413797e+01 -9.10731342e+01 -1.15129082e+02 | -4.50413797e+01 -9.10731342e+01 -1.15129082e+02 5 5.51272173e+01 2.51289418e+01 -8.91409477e+01 | 5.51272173e+01 2.51289418e+01 -8.91409477e+01 6 4.65046116e+01 -2.56373815e+01 7.61647161e+01 | 4.65046116e+01 -2.56373815e+01 7.61647161e+01 7 -5.65904492e+01 9.15815739e+01 1.28105314e+02 | -5.65904492e+01 9.15815739e+01 1.28105314e+02 8 -4.50413797e+01 -9.10731342e+01 -1.15129082e+02 | -4.50413797e+01 -9.10731342e+01 -1.15129082e+02 9 5.51272173e+01 2.51289418e+01 -8.91409477e+01 | 5.51272173e+01 2.51289418e+01 -8.91409477e+01 10 4.65046116e+01 -2.56373815e+01 7.61647161e+01 | 4.65046116e+01 -2.56373815e+01 7.61647161e+01 11 -5.65904492e+01 9.15815739e+01 1.28105314e+02 | -5.65904492e+01 9.15815739e+01 1.28105314e+02 12 -4.50413797e+01 -9.10731342e+01 -1.15129082e+02 | -4.50413797e+01 -9.10731342e+01 -1.15129082e+02 13 5.51272173e+01 2.51289418e+01 -8.91409477e+01 | 5.51272173e+01 2.51289418e+01 -8.91409477e+01 14 4.65046116e+01 -2.56373815e+01 7.61647161e+01 | 4.65046116e+01 -2.56373815e+01 7.61647161e+01 15 -5.65904492e+01 9.15815739e+01 1.28105314e+02 | -5.65904492e+01 9.15815739e+01 1.28105314e+02 16 -4.50413797e+01 -9.10731342e+01 -1.15129082e+02 | -4.50413797e+01 -9.10731342e+01 -1.15129082e+02 17 5.51272173e+01 2.51289418e+01 -8.91409477e+01 | 5.51272173e+01 2.51289418e+01 -8.91409477e+01 18 4.65046116e+01 -2.56373815e+01 7.61647161e+01 | 4.65046116e+01 -2.56373815e+01 7.61647161e+01 19 -5.65904492e+01 9.15815739e+01 1.28105314e+02 | -5.65904492e+01 9.15815739e+01 1.28105314e+02 20 -4.50413797e+01 -9.10731342e+01 -1.15129082e+02 | -4.50413797e+01 -9.10731342e+01 -1.15129082e+02 21 5.51272173e+01 2.51289418e+01 -8.91409477e+01 | 5.51272173e+01 2.51289418e+01 -8.91409477e+01 22 4.65046116e+01 -2.56373815e+01 7.61647161e+01 | 4.65046116e+01 -2.56373815e+01 7.61647161e+01 23 -5.65904492e+01 9.15815739e+01 1.28105314e+02 | -5.65904492e+01 9.15815739e+01 1.28105314e+02 24 -4.50413797e+01 -9.10731342e+01 -1.15129082e+02 | -4.50413797e+01 -9.10731342e+01 -1.15129082e+02 25 5.51272173e+01 2.51289418e+01 -8.91409477e+01 | 5.51272173e+01 2.51289418e+01 -8.91409477e+01 26 4.65046116e+01 -2.56373815e+01 7.61647161e+01 | 4.65046116e+01 -2.56373815e+01 7.61647161e+01 27 -5.65904492e+01 9.15815739e+01 1.28105314e+02 | -5.65904492e+01 9.15815739e+01 1.28105314e+02 28 -4.50413797e+01 -9.10731342e+01 -1.15129082e+02 | -4.50413797e+01 -9.10731342e+01 -1.15129082e+02 29 5.51272173e+01 2.51289418e+01 -8.91409477e+01 | 5.51272173e+01 2.51289418e+01 -8.91409477e+01 30 4.65046116e+01 -2.56373815e+01 7.61647161e+01 | 4.65046116e+01 -2.56373815e+01 7.61647161e+01 31 -5.65904492e+01 9.15815739e+01 1.28105314e+02 | -5.65904492e+01 9.15815739e+01 1.28105314e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTF (Configuration in file "config-Pt-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)) = 535.6653552805114 2^p V(r_1,...,r_N) = 535.6653552805117 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 -8.08702712e+01 1.75926401e+02 -2.17901211e+02 | -8.08702712e+01 1.75926401e+02 -2.17901211e+02 1 7.77908062e+01 -6.97077639e+01 -9.30338668e+01 | 7.77908062e+01 -6.97077639e+01 -9.30338668e+01 2 9.93429419e+01 8.09619988e+01 1.08679625e+02 | 9.93429419e+01 8.09619988e+01 1.08679625e+02 3 -9.62634770e+01 -1.87180636e+02 2.02255452e+02 | -9.62634770e+01 -1.87180636e+02 2.02255452e+02 4 -8.08702712e+01 1.75926401e+02 -2.17901211e+02 | -8.08702712e+01 1.75926401e+02 -2.17901211e+02 5 7.77908062e+01 -6.97077639e+01 -9.30338668e+01 | 7.77908062e+01 -6.97077639e+01 -9.30338668e+01 6 9.93429419e+01 8.09619988e+01 1.08679625e+02 | 9.93429419e+01 8.09619988e+01 1.08679625e+02 7 -9.62634770e+01 -1.87180636e+02 2.02255452e+02 | -9.62634770e+01 -1.87180636e+02 2.02255452e+02 8 -8.08702712e+01 1.75926401e+02 -2.17901211e+02 | -8.08702712e+01 1.75926401e+02 -2.17901211e+02 9 7.77908062e+01 -6.97077639e+01 -9.30338668e+01 | 7.77908062e+01 -6.97077639e+01 -9.30338668e+01 10 9.93429419e+01 8.09619988e+01 1.08679625e+02 | 9.93429419e+01 8.09619988e+01 1.08679625e+02 11 -9.62634770e+01 -1.87180636e+02 2.02255452e+02 | -9.62634770e+01 -1.87180636e+02 2.02255452e+02 12 -8.08702712e+01 1.75926401e+02 -2.17901211e+02 | -8.08702712e+01 1.75926401e+02 -2.17901211e+02 13 7.77908062e+01 -6.97077639e+01 -9.30338668e+01 | 7.77908062e+01 -6.97077639e+01 -9.30338668e+01 14 9.93429419e+01 8.09619988e+01 1.08679625e+02 | 9.93429419e+01 8.09619988e+01 1.08679625e+02 15 -9.62634770e+01 -1.87180636e+02 2.02255452e+02 | -9.62634770e+01 -1.87180636e+02 2.02255452e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFT (Configuration in file "config-Pt-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)) = 376.5225412990583 2^p V(r_1,...,r_N) = 376.52254129905754 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 -3.77699610e+01 -8.18796509e+01 -3.75814615e+01 | -3.77699610e+01 -8.18796509e+01 -3.75814615e+01 1 7.60335016e+00 1.55063978e+02 -1.20835431e+02 | 7.60335016e+00 1.55063978e+02 -1.20835431e+02 2 3.40168117e+00 -1.60258734e+02 1.07130629e+02 | 3.40168117e+00 -1.60258734e+02 1.07130629e+02 3 2.67649296e+01 8.70744071e+01 5.12862637e+01 | 2.67649296e+01 8.70744071e+01 5.12862637e+01 4 -3.77699610e+01 -8.18796509e+01 -3.75814615e+01 | -3.77699610e+01 -8.18796509e+01 -3.75814615e+01 5 7.60335016e+00 1.55063978e+02 -1.20835431e+02 | 7.60335016e+00 1.55063978e+02 -1.20835431e+02 6 3.40168117e+00 -1.60258734e+02 1.07130629e+02 | 3.40168117e+00 -1.60258734e+02 1.07130629e+02 7 2.67649296e+01 8.70744071e+01 5.12862637e+01 | 2.67649296e+01 8.70744071e+01 5.12862637e+01 8 -3.77699610e+01 -8.18796509e+01 -3.75814615e+01 | -3.77699610e+01 -8.18796509e+01 -3.75814615e+01 9 7.60335016e+00 1.55063978e+02 -1.20835431e+02 | 7.60335016e+00 1.55063978e+02 -1.20835431e+02 10 3.40168117e+00 -1.60258734e+02 1.07130629e+02 | 3.40168117e+00 -1.60258734e+02 1.07130629e+02 11 2.67649296e+01 8.70744071e+01 5.12862637e+01 | 2.67649296e+01 8.70744071e+01 5.12862637e+01 12 -3.77699610e+01 -8.18796509e+01 -3.75814615e+01 | -3.77699610e+01 -8.18796509e+01 -3.75814615e+01 13 7.60335016e+00 1.55063978e+02 -1.20835431e+02 | 7.60335016e+00 1.55063978e+02 -1.20835431e+02 14 3.40168117e+00 -1.60258734e+02 1.07130629e+02 | 3.40168117e+00 -1.60258734e+02 1.07130629e+02 15 2.67649296e+01 8.70744071e+01 5.12862637e+01 | 2.67649296e+01 8.70744071e+01 5.12862637e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFF (Configuration in file "config-Pt-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)) = 124.9074285082069 2^p V(r_1,...,r_N) = 124.90742850820698 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 3.66918345e+01 -7.80532422e+01 -5.71411264e+01 | 3.66918345e+01 -7.80532422e+01 -5.71411264e+01 1 -5.72485091e+01 6.73761842e+01 -6.58152963e+01 | -5.72485091e+01 6.73761842e+01 -6.58152963e+01 2 -7.63842909e+01 -9.61171268e+01 4.55071308e+01 | -7.63842909e+01 -9.61171268e+01 4.55071308e+01 3 9.69409655e+01 1.06794185e+02 7.74492919e+01 | 9.69409655e+01 1.06794185e+02 7.74492919e+01 4 3.66918345e+01 -7.80532422e+01 -5.71411264e+01 | 3.66918345e+01 -7.80532422e+01 -5.71411264e+01 5 -5.72485091e+01 6.73761842e+01 -6.58152963e+01 | -5.72485091e+01 6.73761842e+01 -6.58152963e+01 6 -7.63842909e+01 -9.61171268e+01 4.55071308e+01 | -7.63842909e+01 -9.61171268e+01 4.55071308e+01 7 9.69409655e+01 1.06794185e+02 7.74492919e+01 | 9.69409655e+01 1.06794185e+02 7.74492919e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTT (Configuration in file "config-Pt-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)) = 496.2689998258962 2^p V(r_1,...,r_N) = 496.2689998258971 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 -9.94260919e+01 7.14670461e+01 1.34507681e+02 | -9.94260919e+01 7.14670461e+01 1.34507681e+02 1 8.07467876e+01 -2.83911527e+01 5.44616233e+01 | 8.07467876e+01 -2.83911527e+01 5.44616233e+01 2 2.08714164e+02 1.29868465e+02 -1.28489218e+02 | 2.08714164e+02 1.29868465e+02 -1.28489218e+02 3 -1.90034860e+02 -1.72944359e+02 -6.04800868e+01 | -1.90034860e+02 -1.72944359e+02 -6.04800868e+01 4 -9.94260919e+01 7.14670461e+01 1.34507681e+02 | -9.94260919e+01 7.14670461e+01 1.34507681e+02 5 8.07467876e+01 -2.83911527e+01 5.44616233e+01 | 8.07467876e+01 -2.83911527e+01 5.44616233e+01 6 2.08714164e+02 1.29868465e+02 -1.28489218e+02 | 2.08714164e+02 1.29868465e+02 -1.28489218e+02 7 -1.90034860e+02 -1.72944359e+02 -6.04800868e+01 | -1.90034860e+02 -1.72944359e+02 -6.04800868e+01 8 -9.94260919e+01 7.14670461e+01 1.34507681e+02 | -9.94260919e+01 7.14670461e+01 1.34507681e+02 9 8.07467876e+01 -2.83911527e+01 5.44616233e+01 | 8.07467876e+01 -2.83911527e+01 5.44616233e+01 10 2.08714164e+02 1.29868465e+02 -1.28489218e+02 | 2.08714164e+02 1.29868465e+02 -1.28489218e+02 11 -1.90034860e+02 -1.72944359e+02 -6.04800868e+01 | -1.90034860e+02 -1.72944359e+02 -6.04800868e+01 12 -9.94260919e+01 7.14670461e+01 1.34507681e+02 | -9.94260919e+01 7.14670461e+01 1.34507681e+02 13 8.07467876e+01 -2.83911527e+01 5.44616233e+01 | 8.07467876e+01 -2.83911527e+01 5.44616233e+01 14 2.08714164e+02 1.29868465e+02 -1.28489218e+02 | 2.08714164e+02 1.29868465e+02 -1.28489218e+02 15 -1.90034860e+02 -1.72944359e+02 -6.04800868e+01 | -1.90034860e+02 -1.72944359e+02 -6.04800868e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTF (Configuration in file "config-Pt-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)) = 84.64923323123674 2^p V(r_1,...,r_N) = 84.6492332312367 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 -3.81454009e+01 1.54298703e+01 -7.45535874e+01 | -3.81454009e+01 1.54298703e+01 -7.45535874e+01 1 7.14366925e+01 -1.32325877e+01 -4.38747591e+01 | 7.14366925e+01 -1.32325877e+01 -4.38747591e+01 2 4.67081962e+01 1.94260253e+01 5.88211028e+01 | 4.67081962e+01 1.94260253e+01 5.88211028e+01 3 -7.99994878e+01 -2.16233078e+01 5.96072438e+01 | -7.99994878e+01 -2.16233078e+01 5.96072438e+01 4 -3.81454009e+01 1.54298703e+01 -7.45535874e+01 | -3.81454009e+01 1.54298703e+01 -7.45535874e+01 5 7.14366925e+01 -1.32325877e+01 -4.38747591e+01 | 7.14366925e+01 -1.32325877e+01 -4.38747591e+01 6 4.67081962e+01 1.94260253e+01 5.88211028e+01 | 4.67081962e+01 1.94260253e+01 5.88211028e+01 7 -7.99994878e+01 -2.16233078e+01 5.96072438e+01 | -7.99994878e+01 -2.16233078e+01 5.96072438e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FFT (Configuration in file "config-Pt-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)) = 120.54117604623532 2^p V(r_1,...,r_N) = 120.54117604623534 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 -5.89572469e+01 -8.60097377e+01 -3.66502190e+01 | -5.89572469e+01 -8.60097377e+01 -3.66502190e+01 1 3.94067884e+01 5.76814429e+01 -1.11468554e+01 | 3.94067884e+01 5.76814429e+01 -1.11468554e+01 2 1.15879289e+02 -6.46478028e+01 3.23125631e+01 | 1.15879289e+02 -6.46478028e+01 3.23125631e+01 3 -9.63288303e+01 9.29760976e+01 1.54845113e+01 | -9.63288303e+01 9.29760976e+01 1.54845113e+01 4 -5.89572469e+01 -8.60097377e+01 -3.66502190e+01 | -5.89572469e+01 -8.60097377e+01 -3.66502190e+01 5 3.94067884e+01 5.76814429e+01 -1.11468554e+01 | 3.94067884e+01 5.76814429e+01 -1.11468554e+01 6 1.15879289e+02 -6.46478028e+01 3.23125631e+01 | 1.15879289e+02 -6.46478028e+01 3.23125631e+01 7 -9.63288303e+01 9.29760976e+01 1.54845113e+01 | -9.63288303e+01 9.29760976e+01 1.54845113e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pt, PBC = TTT (Configuration in file "config-CPt-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)) = 345.45204676518796 2^p V(r_1,...,r_N) = 345.4520467651886 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 3.72032107e+01 2.44056001e+01 2.23173974e+01 | 3.72032107e+01 2.44056001e+01 2.23173974e+01 1 -5.04717982e+01 -7.10669319e+01 5.04688371e+01 | -5.04717982e+01 -7.10669319e+01 5.04688371e+01 2 7.31559835e-01 4.85235420e+01 -6.23556739e+01 | 7.31559835e-01 4.85235420e+01 -6.23556739e+01 3 1.25370277e+01 -1.86221020e+00 -1.04305605e+01 | 1.25370277e+01 -1.86221020e+00 -1.04305605e+01 4 3.72032107e+01 2.44056001e+01 2.23173974e+01 | 3.72032107e+01 2.44056001e+01 2.23173974e+01 5 -5.04717982e+01 -7.10669319e+01 5.04688371e+01 | -5.04717982e+01 -7.10669319e+01 5.04688371e+01 6 7.31559835e-01 4.85235420e+01 -6.23556739e+01 | 7.31559835e-01 4.85235420e+01 -6.23556739e+01 7 1.25370277e+01 -1.86221020e+00 -1.04305605e+01 | 1.25370277e+01 -1.86221020e+00 -1.04305605e+01 8 3.72032107e+01 2.44056001e+01 2.23173974e+01 | 3.72032107e+01 2.44056001e+01 2.23173974e+01 9 -5.04717982e+01 -7.10669319e+01 5.04688371e+01 | -5.04717982e+01 -7.10669319e+01 5.04688371e+01 10 7.31559835e-01 4.85235420e+01 -6.23556739e+01 | 7.31559835e-01 4.85235420e+01 -6.23556739e+01 11 1.25370277e+01 -1.86221020e+00 -1.04305605e+01 | 1.25370277e+01 -1.86221020e+00 -1.04305605e+01 12 3.72032107e+01 2.44056001e+01 2.23173974e+01 | 3.72032107e+01 2.44056001e+01 2.23173974e+01 13 -5.04717982e+01 -7.10669319e+01 5.04688371e+01 | -5.04717982e+01 -7.10669319e+01 5.04688371e+01 14 7.31559835e-01 4.85235420e+01 -6.23556739e+01 | 7.31559835e-01 4.85235420e+01 -6.23556739e+01 15 1.25370277e+01 -1.86221020e+00 -1.04305605e+01 | 1.25370277e+01 -1.86221020e+00 -1.04305605e+01 16 3.72032107e+01 2.44056001e+01 2.23173974e+01 | 3.72032107e+01 2.44056001e+01 2.23173974e+01 17 -5.04717982e+01 -7.10669319e+01 5.04688371e+01 | -5.04717982e+01 -7.10669319e+01 5.04688371e+01 18 7.31559835e-01 4.85235420e+01 -6.23556739e+01 | 7.31559835e-01 4.85235420e+01 -6.23556739e+01 19 1.25370277e+01 -1.86221020e+00 -1.04305605e+01 | 1.25370277e+01 -1.86221020e+00 -1.04305605e+01 20 3.72032107e+01 2.44056001e+01 2.23173974e+01 | 3.72032107e+01 2.44056001e+01 2.23173974e+01 21 -5.04717982e+01 -7.10669319e+01 5.04688371e+01 | -5.04717982e+01 -7.10669319e+01 5.04688371e+01 22 7.31559835e-01 4.85235420e+01 -6.23556739e+01 | 7.31559835e-01 4.85235420e+01 -6.23556739e+01 23 1.25370277e+01 -1.86221020e+00 -1.04305605e+01 | 1.25370277e+01 -1.86221020e+00 -1.04305605e+01 24 3.72032107e+01 2.44056001e+01 2.23173974e+01 | 3.72032107e+01 2.44056001e+01 2.23173974e+01 25 -5.04717982e+01 -7.10669319e+01 5.04688371e+01 | -5.04717982e+01 -7.10669319e+01 5.04688371e+01 26 7.31559835e-01 4.85235420e+01 -6.23556739e+01 | 7.31559835e-01 4.85235420e+01 -6.23556739e+01 27 1.25370277e+01 -1.86221020e+00 -1.04305605e+01 | 1.25370277e+01 -1.86221020e+00 -1.04305605e+01 28 3.72032107e+01 2.44056001e+01 2.23173974e+01 | 3.72032107e+01 2.44056001e+01 2.23173974e+01 29 -5.04717982e+01 -7.10669319e+01 5.04688371e+01 | -5.04717982e+01 -7.10669319e+01 5.04688371e+01 30 7.31559835e-01 4.85235420e+01 -6.23556739e+01 | 7.31559835e-01 4.85235420e+01 -6.23556739e+01 31 1.25370277e+01 -1.86221020e+00 -1.04305605e+01 | 1.25370277e+01 -1.86221020e+00 -1.04305605e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pt, PBC = TTF (Configuration in file "config-CPt-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)) = 79.29280935228354 2^p V(r_1,...,r_N) = 79.29280935228383 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 -6.67210278e+01 3.35018581e+01 -2.19674329e+01 | -6.67210278e+01 3.35018581e+01 -2.19674329e+01 1 6.04557163e+01 -4.23456265e+01 -1.10197026e+01 | 6.04557163e+01 -4.23456265e+01 -1.10197026e+01 2 1.68795118e+01 1.59118753e+01 2.22463414e+01 | 1.68795118e+01 1.59118753e+01 2.22463414e+01 3 -1.06142003e+01 -7.06810691e+00 1.07407940e+01 | -1.06142003e+01 -7.06810691e+00 1.07407940e+01 4 -6.67210278e+01 3.35018581e+01 -2.19674329e+01 | -6.67210278e+01 3.35018581e+01 -2.19674329e+01 5 6.04557163e+01 -4.23456265e+01 -1.10197026e+01 | 6.04557163e+01 -4.23456265e+01 -1.10197026e+01 6 1.68795118e+01 1.59118753e+01 2.22463414e+01 | 1.68795118e+01 1.59118753e+01 2.22463414e+01 7 -1.06142003e+01 -7.06810691e+00 1.07407940e+01 | -1.06142003e+01 -7.06810691e+00 1.07407940e+01 8 -6.67210278e+01 3.35018581e+01 -2.19674329e+01 | -6.67210278e+01 3.35018581e+01 -2.19674329e+01 9 6.04557163e+01 -4.23456265e+01 -1.10197026e+01 | 6.04557163e+01 -4.23456265e+01 -1.10197026e+01 10 1.68795118e+01 1.59118753e+01 2.22463414e+01 | 1.68795118e+01 1.59118753e+01 2.22463414e+01 11 -1.06142003e+01 -7.06810691e+00 1.07407940e+01 | -1.06142003e+01 -7.06810691e+00 1.07407940e+01 12 -6.67210278e+01 3.35018581e+01 -2.19674329e+01 | -6.67210278e+01 3.35018581e+01 -2.19674329e+01 13 6.04557163e+01 -4.23456265e+01 -1.10197026e+01 | 6.04557163e+01 -4.23456265e+01 -1.10197026e+01 14 1.68795118e+01 1.59118753e+01 2.22463414e+01 | 1.68795118e+01 1.59118753e+01 2.22463414e+01 15 -1.06142003e+01 -7.06810691e+00 1.07407940e+01 | -1.06142003e+01 -7.06810691e+00 1.07407940e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pt, PBC = TFT (Configuration in file "config-CPt-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)) = 16.943211776693378 2^p V(r_1,...,r_N) = 16.94321177669333 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 -9.78563025e+00 -1.14764626e+01 -9.69185577e+00 | -9.78563025e+00 -1.14764626e+01 -9.69185577e+00 1 -8.76584082e+00 4.75056575e+01 -1.26604951e+01 | -8.76584082e+00 4.75056575e+01 -1.26604951e+01 2 -1.82651604e+00 -5.11392826e+01 1.12805165e+01 | -1.82651604e+00 -5.11392826e+01 1.12805165e+01 3 2.03779871e+01 1.51100878e+01 1.10718344e+01 | 2.03779871e+01 1.51100878e+01 1.10718344e+01 4 -9.78563025e+00 -1.14764626e+01 -9.69185577e+00 | -9.78563025e+00 -1.14764626e+01 -9.69185577e+00 5 -8.76584082e+00 4.75056575e+01 -1.26604951e+01 | -8.76584082e+00 4.75056575e+01 -1.26604951e+01 6 -1.82651604e+00 -5.11392826e+01 1.12805165e+01 | -1.82651604e+00 -5.11392826e+01 1.12805165e+01 7 2.03779871e+01 1.51100878e+01 1.10718344e+01 | 2.03779871e+01 1.51100878e+01 1.10718344e+01 8 -9.78563025e+00 -1.14764626e+01 -9.69185577e+00 | -9.78563025e+00 -1.14764626e+01 -9.69185577e+00 9 -8.76584082e+00 4.75056575e+01 -1.26604951e+01 | -8.76584082e+00 4.75056575e+01 -1.26604951e+01 10 -1.82651604e+00 -5.11392826e+01 1.12805165e+01 | -1.82651604e+00 -5.11392826e+01 1.12805165e+01 11 2.03779871e+01 1.51100878e+01 1.10718344e+01 | 2.03779871e+01 1.51100878e+01 1.10718344e+01 12 -9.78563025e+00 -1.14764626e+01 -9.69185577e+00 | -9.78563025e+00 -1.14764626e+01 -9.69185577e+00 13 -8.76584082e+00 4.75056575e+01 -1.26604951e+01 | -8.76584082e+00 4.75056575e+01 -1.26604951e+01 14 -1.82651604e+00 -5.11392826e+01 1.12805165e+01 | -1.82651604e+00 -5.11392826e+01 1.12805165e+01 15 2.03779871e+01 1.51100878e+01 1.10718344e+01 | 2.03779871e+01 1.51100878e+01 1.10718344e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pt, PBC = TFF (Configuration in file "config-CPt-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)) = 13.819447979169677 2^p V(r_1,...,r_N) = 13.819447979169663 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 -4.44764063e+01 -6.68470113e+00 -6.80843088e+01 | -4.44764063e+01 -6.68470113e+00 -6.80843088e+01 1 -4.91712644e+00 9.76824364e+00 -1.52484239e+01 | -4.91712644e+00 9.76824364e+00 -1.52484239e+01 2 4.39324031e+01 -9.34352059e+00 7.01144458e+01 | 4.39324031e+01 -9.34352059e+00 7.01144458e+01 3 5.46112966e+00 6.25997808e+00 1.32182869e+01 | 5.46112966e+00 6.25997808e+00 1.32182869e+01 4 -4.44764063e+01 -6.68470113e+00 -6.80843088e+01 | -4.44764063e+01 -6.68470113e+00 -6.80843088e+01 5 -4.91712644e+00 9.76824364e+00 -1.52484239e+01 | -4.91712644e+00 9.76824364e+00 -1.52484239e+01 6 4.39324031e+01 -9.34352059e+00 7.01144458e+01 | 4.39324031e+01 -9.34352059e+00 7.01144458e+01 7 5.46112966e+00 6.25997808e+00 1.32182869e+01 | 5.46112966e+00 6.25997808e+00 1.32182869e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pt, PBC = FTT (Configuration in file "config-CPt-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)) = 42.255095594895664 2^p V(r_1,...,r_N) = 42.25509559489566 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 -1.58980196e+01 -1.86244443e+01 1.45744430e+01 | -1.58980196e+01 -1.86244443e+01 1.45744430e+01 1 2.58752263e+01 1.51880423e+01 9.42568760e+00 | 2.58752263e+01 1.51880423e+01 9.42568760e+00 2 1.70696714e+01 -7.45664116e+00 -9.67455704e+00 | 1.70696714e+01 -7.45664116e+00 -9.67455704e+00 3 -2.70468781e+01 1.08930431e+01 -1.43255735e+01 | -2.70468781e+01 1.08930431e+01 -1.43255735e+01 4 -1.58980196e+01 -1.86244443e+01 1.45744430e+01 | -1.58980196e+01 -1.86244443e+01 1.45744430e+01 5 2.58752263e+01 1.51880423e+01 9.42568760e+00 | 2.58752263e+01 1.51880423e+01 9.42568760e+00 6 1.70696714e+01 -7.45664116e+00 -9.67455704e+00 | 1.70696714e+01 -7.45664116e+00 -9.67455704e+00 7 -2.70468781e+01 1.08930431e+01 -1.43255735e+01 | -2.70468781e+01 1.08930431e+01 -1.43255735e+01 8 -1.58980196e+01 -1.86244443e+01 1.45744430e+01 | -1.58980196e+01 -1.86244443e+01 1.45744430e+01 9 2.58752263e+01 1.51880423e+01 9.42568760e+00 | 2.58752263e+01 1.51880423e+01 9.42568760e+00 10 1.70696714e+01 -7.45664116e+00 -9.67455704e+00 | 1.70696714e+01 -7.45664116e+00 -9.67455704e+00 11 -2.70468781e+01 1.08930431e+01 -1.43255735e+01 | -2.70468781e+01 1.08930431e+01 -1.43255735e+01 12 -1.58980196e+01 -1.86244443e+01 1.45744430e+01 | -1.58980196e+01 -1.86244443e+01 1.45744430e+01 13 2.58752263e+01 1.51880423e+01 9.42568760e+00 | 2.58752263e+01 1.51880423e+01 9.42568760e+00 14 1.70696714e+01 -7.45664116e+00 -9.67455704e+00 | 1.70696714e+01 -7.45664116e+00 -9.67455704e+00 15 -2.70468781e+01 1.08930431e+01 -1.43255735e+01 | -2.70468781e+01 1.08930431e+01 -1.43255735e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pt, PBC = FTF (Configuration in file "config-CPt-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)) = 66.2377459798542 2^p V(r_1,...,r_N) = 66.2377459798542 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 -4.14428039e+01 7.42746053e+00 -5.31485135e+01 | -4.14428039e+01 7.42746053e+00 -5.31485135e+01 1 3.02204237e+00 1.14479824e+01 -1.75214250e+01 | 3.02204237e+00 1.14479824e+01 -1.75214250e+01 2 1.17533924e+02 4.46372212e+01 3.22924816e+01 | 1.17533924e+02 4.46372212e+01 3.22924816e+01 3 -7.91131621e+01 -6.35126641e+01 3.83774570e+01 | -7.91131621e+01 -6.35126641e+01 3.83774570e+01 4 -4.14428039e+01 7.42746053e+00 -5.31485135e+01 | -4.14428039e+01 7.42746053e+00 -5.31485135e+01 5 3.02204237e+00 1.14479824e+01 -1.75214250e+01 | 3.02204237e+00 1.14479824e+01 -1.75214250e+01 6 1.17533924e+02 4.46372212e+01 3.22924816e+01 | 1.17533924e+02 4.46372212e+01 3.22924816e+01 7 -7.91131621e+01 -6.35126641e+01 3.83774570e+01 | -7.91131621e+01 -6.35126641e+01 3.83774570e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pt, PBC = FFT (Configuration in file "config-CPt-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)) = 22.51583524467518 2^p V(r_1,...,r_N) = 22.515835244675216 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 -5.56353517e+01 -5.87155271e+01 -1.68694491e+01 | -5.56353517e+01 -5.87155271e+01 -1.68694491e+01 1 4.97659230e+01 6.22618533e+01 -2.13051351e+01 | 4.97659230e+01 6.22618533e+01 -2.13051351e+01 2 1.73765420e+01 -8.76758349e+00 2.70167919e+01 | 1.73765420e+01 -8.76758349e+00 2.70167919e+01 3 -1.15071133e+01 5.22125723e+00 1.11577922e+01 | -1.15071133e+01 5.22125723e+00 1.11577922e+01 4 -5.56353517e+01 -5.87155271e+01 -1.68694491e+01 | -5.56353517e+01 -5.87155271e+01 -1.68694491e+01 5 4.97659230e+01 6.22618533e+01 -2.13051351e+01 | 4.97659230e+01 6.22618533e+01 -2.13051351e+01 6 1.73765420e+01 -8.76758349e+00 2.70167919e+01 | 1.73765420e+01 -8.76758349e+00 2.70167919e+01 7 -1.15071133e+01 5.22125723e+00 1.11577922e+01 | -1.15071133e+01 5.22125723e+00 1.11577922e+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.