Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-05-23 18:56:22) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 Supported species : Al Co 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)) = 75.17641657118725 2^p V(r_1,...,r_N) = 75.17641657118773 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 8.51082502e-01 1.79697321e-01 5.77545981e-01 | 8.51082502e-01 1.79697321e-01 5.77545981e-01 1 -4.04047847e-01 1.84241202e-01 -1.87207926e-01 | -4.04047847e-01 1.84241202e-01 -1.87207926e-01 2 -1.19833716e+00 -1.07114748e+00 4.52206563e-01 | -1.19833716e+00 -1.07114748e+00 4.52206563e-01 3 7.51302500e-01 7.07208955e-01 -8.42544618e-01 | 7.51302500e-01 7.07208955e-01 -8.42544618e-01 4 8.51082502e-01 1.79697321e-01 5.77545981e-01 | 8.51082502e-01 1.79697321e-01 5.77545981e-01 5 -4.04047847e-01 1.84241202e-01 -1.87207926e-01 | -4.04047847e-01 1.84241202e-01 -1.87207926e-01 6 -1.19833716e+00 -1.07114748e+00 4.52206563e-01 | -1.19833716e+00 -1.07114748e+00 4.52206563e-01 7 7.51302500e-01 7.07208955e-01 -8.42544618e-01 | 7.51302500e-01 7.07208955e-01 -8.42544618e-01 8 8.51082502e-01 1.79697321e-01 5.77545981e-01 | 8.51082502e-01 1.79697321e-01 5.77545981e-01 9 -4.04047847e-01 1.84241202e-01 -1.87207926e-01 | -4.04047847e-01 1.84241202e-01 -1.87207926e-01 10 -1.19833716e+00 -1.07114748e+00 4.52206563e-01 | -1.19833716e+00 -1.07114748e+00 4.52206563e-01 11 7.51302500e-01 7.07208955e-01 -8.42544618e-01 | 7.51302500e-01 7.07208955e-01 -8.42544618e-01 12 8.51082502e-01 1.79697321e-01 5.77545981e-01 | 8.51082502e-01 1.79697321e-01 5.77545981e-01 13 -4.04047847e-01 1.84241202e-01 -1.87207926e-01 | -4.04047847e-01 1.84241202e-01 -1.87207926e-01 14 -1.19833716e+00 -1.07114748e+00 4.52206563e-01 | -1.19833716e+00 -1.07114748e+00 4.52206563e-01 15 7.51302500e-01 7.07208955e-01 -8.42544618e-01 | 7.51302500e-01 7.07208955e-01 -8.42544618e-01 16 8.51082502e-01 1.79697321e-01 5.77545981e-01 | 8.51082502e-01 1.79697321e-01 5.77545981e-01 17 -4.04047847e-01 1.84241202e-01 -1.87207926e-01 | -4.04047847e-01 1.84241202e-01 -1.87207926e-01 18 -1.19833716e+00 -1.07114748e+00 4.52206563e-01 | -1.19833716e+00 -1.07114748e+00 4.52206563e-01 19 7.51302500e-01 7.07208955e-01 -8.42544618e-01 | 7.51302500e-01 7.07208955e-01 -8.42544618e-01 20 8.51082502e-01 1.79697321e-01 5.77545981e-01 | 8.51082502e-01 1.79697321e-01 5.77545981e-01 21 -4.04047847e-01 1.84241202e-01 -1.87207926e-01 | -4.04047847e-01 1.84241202e-01 -1.87207926e-01 22 -1.19833716e+00 -1.07114748e+00 4.52206563e-01 | -1.19833716e+00 -1.07114748e+00 4.52206563e-01 23 7.51302500e-01 7.07208955e-01 -8.42544618e-01 | 7.51302500e-01 7.07208955e-01 -8.42544618e-01 24 8.51082502e-01 1.79697321e-01 5.77545981e-01 | 8.51082502e-01 1.79697321e-01 5.77545981e-01 25 -4.04047847e-01 1.84241202e-01 -1.87207926e-01 | -4.04047847e-01 1.84241202e-01 -1.87207926e-01 26 -1.19833716e+00 -1.07114748e+00 4.52206563e-01 | -1.19833716e+00 -1.07114748e+00 4.52206563e-01 27 7.51302500e-01 7.07208955e-01 -8.42544618e-01 | 7.51302500e-01 7.07208955e-01 -8.42544618e-01 28 8.51082502e-01 1.79697321e-01 5.77545981e-01 | 8.51082502e-01 1.79697321e-01 5.77545981e-01 29 -4.04047847e-01 1.84241202e-01 -1.87207926e-01 | -4.04047847e-01 1.84241202e-01 -1.87207926e-01 30 -1.19833716e+00 -1.07114748e+00 4.52206563e-01 | -1.19833716e+00 -1.07114748e+00 4.52206563e-01 31 7.51302500e-01 7.07208955e-01 -8.42544618e-01 | 7.51302500e-01 7.07208955e-01 -8.42544618e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.12043778967432 2^p V(r_1,...,r_N) = 8.120437789674408 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 -1.10244922e+00 -1.29091263e+00 -8.13572755e+00 | -1.10244922e+00 -1.29091263e+00 -8.13572755e+00 1 3.47749622e-01 7.26219580e-01 -5.45798110e+00 | 3.47749622e-01 7.26219580e-01 -5.45798110e+00 2 9.55322999e-01 -6.01995549e-01 6.86263367e+00 | 9.55322999e-01 -6.01995549e-01 6.86263367e+00 3 -2.00623400e-01 1.16668860e+00 6.73107498e+00 | -2.00623400e-01 1.16668860e+00 6.73107498e+00 4 -1.10244922e+00 -1.29091263e+00 -8.13572755e+00 | -1.10244922e+00 -1.29091263e+00 -8.13572755e+00 5 3.47749622e-01 7.26219580e-01 -5.45798110e+00 | 3.47749622e-01 7.26219580e-01 -5.45798110e+00 6 9.55322999e-01 -6.01995549e-01 6.86263367e+00 | 9.55322999e-01 -6.01995549e-01 6.86263367e+00 7 -2.00623400e-01 1.16668860e+00 6.73107498e+00 | -2.00623400e-01 1.16668860e+00 6.73107498e+00 8 -1.10244922e+00 -1.29091263e+00 -8.13572755e+00 | -1.10244922e+00 -1.29091263e+00 -8.13572755e+00 9 3.47749622e-01 7.26219580e-01 -5.45798110e+00 | 3.47749622e-01 7.26219580e-01 -5.45798110e+00 10 9.55322999e-01 -6.01995549e-01 6.86263367e+00 | 9.55322999e-01 -6.01995549e-01 6.86263367e+00 11 -2.00623400e-01 1.16668860e+00 6.73107498e+00 | -2.00623400e-01 1.16668860e+00 6.73107498e+00 12 -1.10244922e+00 -1.29091263e+00 -8.13572755e+00 | -1.10244922e+00 -1.29091263e+00 -8.13572755e+00 13 3.47749622e-01 7.26219580e-01 -5.45798110e+00 | 3.47749622e-01 7.26219580e-01 -5.45798110e+00 14 9.55322999e-01 -6.01995549e-01 6.86263367e+00 | 9.55322999e-01 -6.01995549e-01 6.86263367e+00 15 -2.00623400e-01 1.16668860e+00 6.73107498e+00 | -2.00623400e-01 1.16668860e+00 6.73107498e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 11.875943711663933 2^p V(r_1,...,r_N) = 11.875943711664009 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 -2.30890097e+00 -6.54228126e+00 2.04356436e+00 | -2.30890097e+00 -6.54228126e+00 2.04356436e+00 1 1.59776953e+00 6.13489020e+00 9.85524258e-01 | 1.59776953e+00 6.13489020e+00 9.85524258e-01 2 2.33160890e+00 -6.24181580e+00 -1.66163693e+00 | 2.33160890e+00 -6.24181580e+00 -1.66163693e+00 3 -1.62047747e+00 6.64920686e+00 -1.36745169e+00 | -1.62047747e+00 6.64920686e+00 -1.36745169e+00 4 -2.30890097e+00 -6.54228126e+00 2.04356436e+00 | -2.30890097e+00 -6.54228126e+00 2.04356436e+00 5 1.59776953e+00 6.13489020e+00 9.85524258e-01 | 1.59776953e+00 6.13489020e+00 9.85524258e-01 6 2.33160890e+00 -6.24181580e+00 -1.66163693e+00 | 2.33160890e+00 -6.24181580e+00 -1.66163693e+00 7 -1.62047747e+00 6.64920686e+00 -1.36745169e+00 | -1.62047747e+00 6.64920686e+00 -1.36745169e+00 8 -2.30890097e+00 -6.54228126e+00 2.04356436e+00 | -2.30890097e+00 -6.54228126e+00 2.04356436e+00 9 1.59776953e+00 6.13489020e+00 9.85524258e-01 | 1.59776953e+00 6.13489020e+00 9.85524258e-01 10 2.33160890e+00 -6.24181580e+00 -1.66163693e+00 | 2.33160890e+00 -6.24181580e+00 -1.66163693e+00 11 -1.62047747e+00 6.64920686e+00 -1.36745169e+00 | -1.62047747e+00 6.64920686e+00 -1.36745169e+00 12 -2.30890097e+00 -6.54228126e+00 2.04356436e+00 | -2.30890097e+00 -6.54228126e+00 2.04356436e+00 13 1.59776953e+00 6.13489020e+00 9.85524258e-01 | 1.59776953e+00 6.13489020e+00 9.85524258e-01 14 2.33160890e+00 -6.24181580e+00 -1.66163693e+00 | 2.33160890e+00 -6.24181580e+00 -1.66163693e+00 15 -1.62047747e+00 6.64920686e+00 -1.36745169e+00 | -1.62047747e+00 6.64920686e+00 -1.36745169e+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)) = 7.266953833492358 2^p V(r_1,...,r_N) = 7.2669538334923605 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 2.15176548e-01 -5.77749336e+00 -5.54346603e+00 | 2.15176548e-01 -5.77749336e+00 -5.54346603e+00 1 3.22238610e-02 6.38540976e+00 -5.06908218e+00 | 3.22238610e-02 6.38540976e+00 -5.06908218e+00 2 -4.54372366e-01 -6.06535677e+00 4.34490087e+00 | -4.54372366e-01 -6.06535677e+00 4.34490087e+00 3 2.06971958e-01 5.45744037e+00 6.26764734e+00 | 2.06971958e-01 5.45744037e+00 6.26764734e+00 4 2.15176548e-01 -5.77749336e+00 -5.54346603e+00 | 2.15176548e-01 -5.77749336e+00 -5.54346603e+00 5 3.22238610e-02 6.38540976e+00 -5.06908218e+00 | 3.22238610e-02 6.38540976e+00 -5.06908218e+00 6 -4.54372366e-01 -6.06535677e+00 4.34490087e+00 | -4.54372366e-01 -6.06535677e+00 4.34490087e+00 7 2.06971958e-01 5.45744037e+00 6.26764734e+00 | 2.06971958e-01 5.45744037e+00 6.26764734e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 29.032311792958303 2^p V(r_1,...,r_N) = 29.032311792958346 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 -6.77035267e+00 9.99665953e-01 -3.91278684e-01 | -6.77035267e+00 9.99665953e-01 -3.91278684e-01 1 6.68275531e+00 -8.66654444e-01 3.43024591e-01 | 6.68275531e+00 -8.66654444e-01 3.43024591e-01 2 7.15485710e+00 -1.09683097e+00 9.64658420e-01 | 7.15485710e+00 -1.09683097e+00 9.64658420e-01 3 -7.06725974e+00 9.63819463e-01 -9.16404327e-01 | -7.06725974e+00 9.63819463e-01 -9.16404327e-01 4 -6.77035267e+00 9.99665953e-01 -3.91278684e-01 | -6.77035267e+00 9.99665953e-01 -3.91278684e-01 5 6.68275531e+00 -8.66654444e-01 3.43024591e-01 | 6.68275531e+00 -8.66654444e-01 3.43024591e-01 6 7.15485710e+00 -1.09683097e+00 9.64658420e-01 | 7.15485710e+00 -1.09683097e+00 9.64658420e-01 7 -7.06725974e+00 9.63819463e-01 -9.16404327e-01 | -7.06725974e+00 9.63819463e-01 -9.16404327e-01 8 -6.77035267e+00 9.99665953e-01 -3.91278684e-01 | -6.77035267e+00 9.99665953e-01 -3.91278684e-01 9 6.68275531e+00 -8.66654444e-01 3.43024591e-01 | 6.68275531e+00 -8.66654444e-01 3.43024591e-01 10 7.15485710e+00 -1.09683097e+00 9.64658420e-01 | 7.15485710e+00 -1.09683097e+00 9.64658420e-01 11 -7.06725974e+00 9.63819463e-01 -9.16404327e-01 | -7.06725974e+00 9.63819463e-01 -9.16404327e-01 12 -6.77035267e+00 9.99665953e-01 -3.91278684e-01 | -6.77035267e+00 9.99665953e-01 -3.91278684e-01 13 6.68275531e+00 -8.66654444e-01 3.43024591e-01 | 6.68275531e+00 -8.66654444e-01 3.43024591e-01 14 7.15485710e+00 -1.09683097e+00 9.64658420e-01 | 7.15485710e+00 -1.09683097e+00 9.64658420e-01 15 -7.06725974e+00 9.63819463e-01 -9.16404327e-01 | -7.06725974e+00 9.63819463e-01 -9.16404327e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 12.07957696854083 2^p V(r_1,...,r_N) = 12.079576968540822 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 -5.99879871e+00 6.00863940e-01 -5.42614780e+00 | -5.99879871e+00 6.00863940e-01 -5.42614780e+00 1 5.87535521e+00 -3.90516085e-01 -5.35138628e+00 | 5.87535521e+00 -3.90516085e-01 -5.35138628e+00 2 5.54762781e+00 1.57365980e-01 6.06321314e+00 | 5.54762781e+00 1.57365980e-01 6.06321314e+00 3 -5.42418431e+00 -3.67713836e-01 4.71432094e+00 | -5.42418431e+00 -3.67713836e-01 4.71432094e+00 4 -5.99879871e+00 6.00863940e-01 -5.42614780e+00 | -5.99879871e+00 6.00863940e-01 -5.42614780e+00 5 5.87535521e+00 -3.90516085e-01 -5.35138628e+00 | 5.87535521e+00 -3.90516085e-01 -5.35138628e+00 6 5.54762781e+00 1.57365980e-01 6.06321314e+00 | 5.54762781e+00 1.57365980e-01 6.06321314e+00 7 -5.42418431e+00 -3.67713836e-01 4.71432094e+00 | -5.42418431e+00 -3.67713836e-01 4.71432094e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 13.286669072261237 2^p V(r_1,...,r_N) = 13.286669072261247 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 -5.43556819e+00 -5.78686831e+00 1.39172666e+00 | -5.43556819e+00 -5.78686831e+00 1.39172666e+00 1 5.29199900e+00 5.84193442e+00 8.96320760e-01 | 5.29199900e+00 5.84193442e+00 8.96320760e-01 2 6.09473112e+00 -5.18213195e+00 -1.43941384e+00 | 6.09473112e+00 -5.18213195e+00 -1.43941384e+00 3 -5.95116193e+00 5.12706584e+00 -8.48633580e-01 | -5.95116193e+00 5.12706584e+00 -8.48633580e-01 4 -5.43556819e+00 -5.78686831e+00 1.39172666e+00 | -5.43556819e+00 -5.78686831e+00 1.39172666e+00 5 5.29199900e+00 5.84193442e+00 8.96320760e-01 | 5.29199900e+00 5.84193442e+00 8.96320760e-01 6 6.09473112e+00 -5.18213195e+00 -1.43941384e+00 | 6.09473112e+00 -5.18213195e+00 -1.43941384e+00 7 -5.95116193e+00 5.12706584e+00 -8.48633580e-01 | -5.95116193e+00 5.12706584e+00 -8.48633580e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-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)) = 334.9273632374039 2^p V(r_1,...,r_N) = 334.9273632374042 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 8.33983834e+01 1.47199783e+02 1.62062423e+02 | 8.33983834e+01 1.47199783e+02 1.62062423e+02 1 -8.94358398e+01 -3.60899344e+01 5.27061889e+01 | -8.94358398e+01 -3.60899344e+01 5.27061889e+01 2 -5.30787107e+01 1.69464542e+01 -5.58296561e+01 | -5.30787107e+01 1.69464542e+01 -5.58296561e+01 3 5.91161671e+01 -1.28056303e+02 -1.58938956e+02 | 5.91161671e+01 -1.28056303e+02 -1.58938956e+02 4 8.33983834e+01 1.47199783e+02 1.62062423e+02 | 8.33983834e+01 1.47199783e+02 1.62062423e+02 5 -8.94358398e+01 -3.60899344e+01 5.27061889e+01 | -8.94358398e+01 -3.60899344e+01 5.27061889e+01 6 -5.30787107e+01 1.69464542e+01 -5.58296561e+01 | -5.30787107e+01 1.69464542e+01 -5.58296561e+01 7 5.91161671e+01 -1.28056303e+02 -1.58938956e+02 | 5.91161671e+01 -1.28056303e+02 -1.58938956e+02 8 8.33983834e+01 1.47199783e+02 1.62062423e+02 | 8.33983834e+01 1.47199783e+02 1.62062423e+02 9 -8.94358398e+01 -3.60899344e+01 5.27061889e+01 | -8.94358398e+01 -3.60899344e+01 5.27061889e+01 10 -5.30787107e+01 1.69464542e+01 -5.58296561e+01 | -5.30787107e+01 1.69464542e+01 -5.58296561e+01 11 5.91161671e+01 -1.28056303e+02 -1.58938956e+02 | 5.91161671e+01 -1.28056303e+02 -1.58938956e+02 12 8.33983834e+01 1.47199783e+02 1.62062423e+02 | 8.33983834e+01 1.47199783e+02 1.62062423e+02 13 -8.94358398e+01 -3.60899344e+01 5.27061889e+01 | -8.94358398e+01 -3.60899344e+01 5.27061889e+01 14 -5.30787107e+01 1.69464542e+01 -5.58296561e+01 | -5.30787107e+01 1.69464542e+01 -5.58296561e+01 15 5.91161671e+01 -1.28056303e+02 -1.58938956e+02 | 5.91161671e+01 -1.28056303e+02 -1.58938956e+02 16 8.33983834e+01 1.47199783e+02 1.62062423e+02 | 8.33983834e+01 1.47199783e+02 1.62062423e+02 17 -8.94358398e+01 -3.60899344e+01 5.27061889e+01 | -8.94358398e+01 -3.60899344e+01 5.27061889e+01 18 -5.30787107e+01 1.69464542e+01 -5.58296561e+01 | -5.30787107e+01 1.69464542e+01 -5.58296561e+01 19 5.91161671e+01 -1.28056303e+02 -1.58938956e+02 | 5.91161671e+01 -1.28056303e+02 -1.58938956e+02 20 8.33983834e+01 1.47199783e+02 1.62062423e+02 | 8.33983834e+01 1.47199783e+02 1.62062423e+02 21 -8.94358398e+01 -3.60899344e+01 5.27061889e+01 | -8.94358398e+01 -3.60899344e+01 5.27061889e+01 22 -5.30787107e+01 1.69464542e+01 -5.58296561e+01 | -5.30787107e+01 1.69464542e+01 -5.58296561e+01 23 5.91161671e+01 -1.28056303e+02 -1.58938956e+02 | 5.91161671e+01 -1.28056303e+02 -1.58938956e+02 24 8.33983834e+01 1.47199783e+02 1.62062423e+02 | 8.33983834e+01 1.47199783e+02 1.62062423e+02 25 -8.94358398e+01 -3.60899344e+01 5.27061889e+01 | -8.94358398e+01 -3.60899344e+01 5.27061889e+01 26 -5.30787107e+01 1.69464542e+01 -5.58296561e+01 | -5.30787107e+01 1.69464542e+01 -5.58296561e+01 27 5.91161671e+01 -1.28056303e+02 -1.58938956e+02 | 5.91161671e+01 -1.28056303e+02 -1.58938956e+02 28 8.33983834e+01 1.47199783e+02 1.62062423e+02 | 8.33983834e+01 1.47199783e+02 1.62062423e+02 29 -8.94358398e+01 -3.60899344e+01 5.27061889e+01 | -8.94358398e+01 -3.60899344e+01 5.27061889e+01 30 -5.30787107e+01 1.69464542e+01 -5.58296561e+01 | -5.30787107e+01 1.69464542e+01 -5.58296561e+01 31 5.91161671e+01 -1.28056303e+02 -1.58938956e+02 | 5.91161671e+01 -1.28056303e+02 -1.58938956e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-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)) = 122.96615029365057 2^p V(r_1,...,r_N) = 122.96615029365053 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 -4.89362469e+01 -9.72011723e+00 -5.89148051e+01 | -4.89362469e+01 -9.72011723e+00 -5.89148051e+01 1 1.25726721e+01 3.68409664e+01 -5.60595455e+01 | 1.25726721e+01 3.68409664e+01 -5.60595455e+01 2 -2.85910198e+01 -9.29013837e+01 7.59160186e+01 | -2.85910198e+01 -9.29013837e+01 7.59160186e+01 3 6.49545947e+01 6.57805345e+01 3.90583320e+01 | 6.49545947e+01 6.57805345e+01 3.90583320e+01 4 -4.89362469e+01 -9.72011723e+00 -5.89148051e+01 | -4.89362469e+01 -9.72011723e+00 -5.89148051e+01 5 1.25726721e+01 3.68409664e+01 -5.60595455e+01 | 1.25726721e+01 3.68409664e+01 -5.60595455e+01 6 -2.85910198e+01 -9.29013837e+01 7.59160186e+01 | -2.85910198e+01 -9.29013837e+01 7.59160186e+01 7 6.49545947e+01 6.57805345e+01 3.90583320e+01 | 6.49545947e+01 6.57805345e+01 3.90583320e+01 8 -4.89362469e+01 -9.72011723e+00 -5.89148051e+01 | -4.89362469e+01 -9.72011723e+00 -5.89148051e+01 9 1.25726721e+01 3.68409664e+01 -5.60595455e+01 | 1.25726721e+01 3.68409664e+01 -5.60595455e+01 10 -2.85910198e+01 -9.29013837e+01 7.59160186e+01 | -2.85910198e+01 -9.29013837e+01 7.59160186e+01 11 6.49545947e+01 6.57805345e+01 3.90583320e+01 | 6.49545947e+01 6.57805345e+01 3.90583320e+01 12 -4.89362469e+01 -9.72011723e+00 -5.89148051e+01 | -4.89362469e+01 -9.72011723e+00 -5.89148051e+01 13 1.25726721e+01 3.68409664e+01 -5.60595455e+01 | 1.25726721e+01 3.68409664e+01 -5.60595455e+01 14 -2.85910198e+01 -9.29013837e+01 7.59160186e+01 | -2.85910198e+01 -9.29013837e+01 7.59160186e+01 15 6.49545947e+01 6.57805345e+01 3.90583320e+01 | 6.49545947e+01 6.57805345e+01 3.90583320e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-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)) = 491.4341973668402 2^p V(r_1,...,r_N) = 491.4341973668417 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 -1.50718495e+02 -1.45221608e+02 6.08474775e+01 | -1.50718495e+02 -1.45221608e+02 6.08474775e+01 1 1.75464673e+02 4.90217190e+02 4.68605329e+02 | 1.75464673e+02 4.90217190e+02 4.68605329e+02 2 8.93797760e+01 -4.19454990e+02 -3.94720786e+02 | 8.93797760e+01 -4.19454990e+02 -3.94720786e+02 3 -1.14125953e+02 7.44594081e+01 -1.34732021e+02 | -1.14125953e+02 7.44594081e+01 -1.34732021e+02 4 -1.50718495e+02 -1.45221608e+02 6.08474775e+01 | -1.50718495e+02 -1.45221608e+02 6.08474775e+01 5 1.75464673e+02 4.90217190e+02 4.68605329e+02 | 1.75464673e+02 4.90217190e+02 4.68605329e+02 6 8.93797760e+01 -4.19454990e+02 -3.94720786e+02 | 8.93797760e+01 -4.19454990e+02 -3.94720786e+02 7 -1.14125953e+02 7.44594081e+01 -1.34732021e+02 | -1.14125953e+02 7.44594081e+01 -1.34732021e+02 8 -1.50718495e+02 -1.45221608e+02 6.08474775e+01 | -1.50718495e+02 -1.45221608e+02 6.08474775e+01 9 1.75464673e+02 4.90217190e+02 4.68605329e+02 | 1.75464673e+02 4.90217190e+02 4.68605329e+02 10 8.93797760e+01 -4.19454990e+02 -3.94720786e+02 | 8.93797760e+01 -4.19454990e+02 -3.94720786e+02 11 -1.14125953e+02 7.44594081e+01 -1.34732021e+02 | -1.14125953e+02 7.44594081e+01 -1.34732021e+02 12 -1.50718495e+02 -1.45221608e+02 6.08474775e+01 | -1.50718495e+02 -1.45221608e+02 6.08474775e+01 13 1.75464673e+02 4.90217190e+02 4.68605329e+02 | 1.75464673e+02 4.90217190e+02 4.68605329e+02 14 8.93797760e+01 -4.19454990e+02 -3.94720786e+02 | 8.93797760e+01 -4.19454990e+02 -3.94720786e+02 15 -1.14125953e+02 7.44594081e+01 -1.34732021e+02 | -1.14125953e+02 7.44594081e+01 -1.34732021e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-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)) = 119.94360602547845 2^p V(r_1,...,r_N) = 119.9436060254785 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 -2.09136311e+02 -1.75970355e+02 -4.87341356e+01 | -2.09136311e+02 -1.75970355e+02 -4.87341356e+01 1 2.21064477e+02 1.96351075e+02 -6.78580140e+01 | 2.21064477e+02 1.96351075e+02 -6.78580140e+01 2 3.62762249e+01 -8.14961229e+01 8.07796446e+01 | 3.62762249e+01 -8.14961229e+01 8.07796446e+01 3 -4.82043906e+01 6.11154025e+01 3.58125049e+01 | -4.82043906e+01 6.11154025e+01 3.58125049e+01 4 -2.09136311e+02 -1.75970355e+02 -4.87341356e+01 | -2.09136311e+02 -1.75970355e+02 -4.87341356e+01 5 2.21064477e+02 1.96351075e+02 -6.78580140e+01 | 2.21064477e+02 1.96351075e+02 -6.78580140e+01 6 3.62762249e+01 -8.14961229e+01 8.07796446e+01 | 3.62762249e+01 -8.14961229e+01 8.07796446e+01 7 -4.82043906e+01 6.11154025e+01 3.58125049e+01 | -4.82043906e+01 6.11154025e+01 3.58125049e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-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)) = 321.7054096317381 2^p V(r_1,...,r_N) = 321.705409631738 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 -2.42736083e+01 2.86177518e+02 -3.44709746e+02 | -2.42736083e+01 2.86177518e+02 -3.44709746e+02 1 6.32472642e+01 3.70345424e+01 -5.14487673e+01 | 6.32472642e+01 3.70345424e+01 -5.14487673e+01 2 5.41004045e+01 -4.44091026e+01 5.95873437e+01 | 5.41004045e+01 -4.44091026e+01 5.95873437e+01 3 -9.30740603e+01 -2.78802958e+02 3.36571170e+02 | -9.30740603e+01 -2.78802958e+02 3.36571170e+02 4 -2.42736083e+01 2.86177518e+02 -3.44709746e+02 | -2.42736083e+01 2.86177518e+02 -3.44709746e+02 5 6.32472642e+01 3.70345424e+01 -5.14487673e+01 | 6.32472642e+01 3.70345424e+01 -5.14487673e+01 6 5.41004045e+01 -4.44091026e+01 5.95873437e+01 | 5.41004045e+01 -4.44091026e+01 5.95873437e+01 7 -9.30740603e+01 -2.78802958e+02 3.36571170e+02 | -9.30740603e+01 -2.78802958e+02 3.36571170e+02 8 -2.42736083e+01 2.86177518e+02 -3.44709746e+02 | -2.42736083e+01 2.86177518e+02 -3.44709746e+02 9 6.32472642e+01 3.70345424e+01 -5.14487673e+01 | 6.32472642e+01 3.70345424e+01 -5.14487673e+01 10 5.41004045e+01 -4.44091026e+01 5.95873437e+01 | 5.41004045e+01 -4.44091026e+01 5.95873437e+01 11 -9.30740603e+01 -2.78802958e+02 3.36571170e+02 | -9.30740603e+01 -2.78802958e+02 3.36571170e+02 12 -2.42736083e+01 2.86177518e+02 -3.44709746e+02 | -2.42736083e+01 2.86177518e+02 -3.44709746e+02 13 6.32472642e+01 3.70345424e+01 -5.14487673e+01 | 6.32472642e+01 3.70345424e+01 -5.14487673e+01 14 5.41004045e+01 -4.44091026e+01 5.95873437e+01 | 5.41004045e+01 -4.44091026e+01 5.95873437e+01 15 -9.30740603e+01 -2.78802958e+02 3.36571170e+02 | -9.30740603e+01 -2.78802958e+02 3.36571170e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-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)) = 336.17727629136317 2^p V(r_1,...,r_N) = 336.17727629136334 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 -7.59873829e+02 6.86418036e+02 -1.41788254e+01 | -7.59873829e+02 6.86418036e+02 -1.41788254e+01 1 7.15981172e+02 -6.73074230e+02 -2.54278843e+02 | 7.15981172e+02 -6.73074230e+02 -2.54278843e+02 2 1.27780426e+02 4.12996937e+01 1.46892909e+02 | 1.27780426e+02 4.12996937e+01 1.46892909e+02 3 -8.38877693e+01 -5.46434998e+01 1.21564759e+02 | -8.38877693e+01 -5.46434998e+01 1.21564759e+02 4 -7.59873829e+02 6.86418036e+02 -1.41788254e+01 | -7.59873829e+02 6.86418036e+02 -1.41788254e+01 5 7.15981172e+02 -6.73074230e+02 -2.54278843e+02 | 7.15981172e+02 -6.73074230e+02 -2.54278843e+02 6 1.27780426e+02 4.12996937e+01 1.46892909e+02 | 1.27780426e+02 4.12996937e+01 1.46892909e+02 7 -8.38877693e+01 -5.46434998e+01 1.21564759e+02 | -8.38877693e+01 -5.46434998e+01 1.21564759e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-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)) = 62.194085770707524 2^p V(r_1,...,r_N) = 62.194085770707595 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 -4.53983289e+01 -1.19979503e+02 -1.27841607e+02 | -4.53983289e+01 -1.19979503e+02 -1.27841607e+02 1 3.23979187e+01 2.37978422e+01 -2.34919679e+01 | 3.23979187e+01 2.37978422e+01 -2.34919679e+01 2 4.81272648e+01 -2.41795940e+01 4.53887017e+01 | 4.81272648e+01 -2.41795940e+01 4.53887017e+01 3 -3.51268546e+01 1.20361254e+02 1.05944873e+02 | -3.51268546e+01 1.20361254e+02 1.05944873e+02 4 -4.53983289e+01 -1.19979503e+02 -1.27841607e+02 | -4.53983289e+01 -1.19979503e+02 -1.27841607e+02 5 3.23979187e+01 2.37978422e+01 -2.34919679e+01 | 3.23979187e+01 2.37978422e+01 -2.34919679e+01 6 4.81272648e+01 -2.41795940e+01 4.53887017e+01 | 4.81272648e+01 -2.41795940e+01 4.53887017e+01 7 -3.51268546e+01 1.20361254e+02 1.05944873e+02 | -3.51268546e+01 1.20361254e+02 1.05944873e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = TTT (Configuration in file "config-AlCo-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)) = 480.18180394164403 2^p V(r_1,...,r_N) = 480.1818039416462 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 -1.91261694e+00 6.23206457e+01 6.76719268e+01 | -1.91261694e+00 6.23206457e+01 6.76719268e+01 1 -1.31672644e+02 -9.54230118e+01 3.34315657e+02 | -1.31672644e+02 -9.54230118e+01 3.34315657e+02 2 1.22442601e+01 1.14814498e+02 -2.01857374e+02 | 1.22442601e+01 1.14814498e+02 -2.01857374e+02 3 1.21341000e+02 -8.17121320e+01 -2.00130209e+02 | 1.21341000e+02 -8.17121320e+01 -2.00130209e+02 4 -1.91261694e+00 6.23206457e+01 6.76719268e+01 | -1.91261694e+00 6.23206457e+01 6.76719268e+01 5 -1.31672644e+02 -9.54230118e+01 3.34315657e+02 | -1.31672644e+02 -9.54230118e+01 3.34315657e+02 6 1.22442601e+01 1.14814498e+02 -2.01857374e+02 | 1.22442601e+01 1.14814498e+02 -2.01857374e+02 7 1.21341000e+02 -8.17121320e+01 -2.00130209e+02 | 1.21341000e+02 -8.17121320e+01 -2.00130209e+02 8 -1.91261694e+00 6.23206457e+01 6.76719268e+01 | -1.91261694e+00 6.23206457e+01 6.76719268e+01 9 -1.31672644e+02 -9.54230118e+01 3.34315657e+02 | -1.31672644e+02 -9.54230118e+01 3.34315657e+02 10 1.22442601e+01 1.14814498e+02 -2.01857374e+02 | 1.22442601e+01 1.14814498e+02 -2.01857374e+02 11 1.21341000e+02 -8.17121320e+01 -2.00130209e+02 | 1.21341000e+02 -8.17121320e+01 -2.00130209e+02 12 -1.91261694e+00 6.23206457e+01 6.76719268e+01 | -1.91261694e+00 6.23206457e+01 6.76719268e+01 13 -1.31672644e+02 -9.54230118e+01 3.34315657e+02 | -1.31672644e+02 -9.54230118e+01 3.34315657e+02 14 1.22442601e+01 1.14814498e+02 -2.01857374e+02 | 1.22442601e+01 1.14814498e+02 -2.01857374e+02 15 1.21341000e+02 -8.17121320e+01 -2.00130209e+02 | 1.21341000e+02 -8.17121320e+01 -2.00130209e+02 16 -1.91261694e+00 6.23206457e+01 6.76719268e+01 | -1.91261694e+00 6.23206457e+01 6.76719268e+01 17 -1.31672644e+02 -9.54230118e+01 3.34315657e+02 | -1.31672644e+02 -9.54230118e+01 3.34315657e+02 18 1.22442601e+01 1.14814498e+02 -2.01857374e+02 | 1.22442601e+01 1.14814498e+02 -2.01857374e+02 19 1.21341000e+02 -8.17121320e+01 -2.00130209e+02 | 1.21341000e+02 -8.17121320e+01 -2.00130209e+02 20 -1.91261694e+00 6.23206457e+01 6.76719268e+01 | -1.91261694e+00 6.23206457e+01 6.76719268e+01 21 -1.31672644e+02 -9.54230118e+01 3.34315657e+02 | -1.31672644e+02 -9.54230118e+01 3.34315657e+02 22 1.22442601e+01 1.14814498e+02 -2.01857374e+02 | 1.22442601e+01 1.14814498e+02 -2.01857374e+02 23 1.21341000e+02 -8.17121320e+01 -2.00130209e+02 | 1.21341000e+02 -8.17121320e+01 -2.00130209e+02 24 -1.91261694e+00 6.23206457e+01 6.76719268e+01 | -1.91261694e+00 6.23206457e+01 6.76719268e+01 25 -1.31672644e+02 -9.54230118e+01 3.34315657e+02 | -1.31672644e+02 -9.54230118e+01 3.34315657e+02 26 1.22442601e+01 1.14814498e+02 -2.01857374e+02 | 1.22442601e+01 1.14814498e+02 -2.01857374e+02 27 1.21341000e+02 -8.17121320e+01 -2.00130209e+02 | 1.21341000e+02 -8.17121320e+01 -2.00130209e+02 28 -1.91261694e+00 6.23206457e+01 6.76719268e+01 | -1.91261694e+00 6.23206457e+01 6.76719268e+01 29 -1.31672644e+02 -9.54230118e+01 3.34315657e+02 | -1.31672644e+02 -9.54230118e+01 3.34315657e+02 30 1.22442601e+01 1.14814498e+02 -2.01857374e+02 | 1.22442601e+01 1.14814498e+02 -2.01857374e+02 31 1.21341000e+02 -8.17121320e+01 -2.00130209e+02 | 1.21341000e+02 -8.17121320e+01 -2.00130209e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = TTF (Configuration in file "config-AlCo-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)) = 527.1758563644308 2^p V(r_1,...,r_N) = 527.1758563644312 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 -2.18289311e+02 -8.38571895e+01 -1.63650680e+02 | -2.18289311e+02 -8.38571895e+01 -1.63650680e+02 1 5.26959143e+01 1.43213328e+02 -1.87680131e+02 | 5.26959143e+01 1.43213328e+02 -1.87680131e+02 2 -1.84555799e+02 1.48581477e+02 2.15978342e+02 | -1.84555799e+02 1.48581477e+02 2.15978342e+02 3 3.50149196e+02 -2.07937615e+02 1.35352469e+02 | 3.50149196e+02 -2.07937615e+02 1.35352469e+02 4 -2.18289311e+02 -8.38571895e+01 -1.63650680e+02 | -2.18289311e+02 -8.38571895e+01 -1.63650680e+02 5 5.26959143e+01 1.43213328e+02 -1.87680131e+02 | 5.26959143e+01 1.43213328e+02 -1.87680131e+02 6 -1.84555799e+02 1.48581477e+02 2.15978342e+02 | -1.84555799e+02 1.48581477e+02 2.15978342e+02 7 3.50149196e+02 -2.07937615e+02 1.35352469e+02 | 3.50149196e+02 -2.07937615e+02 1.35352469e+02 8 -2.18289311e+02 -8.38571895e+01 -1.63650680e+02 | -2.18289311e+02 -8.38571895e+01 -1.63650680e+02 9 5.26959143e+01 1.43213328e+02 -1.87680131e+02 | 5.26959143e+01 1.43213328e+02 -1.87680131e+02 10 -1.84555799e+02 1.48581477e+02 2.15978342e+02 | -1.84555799e+02 1.48581477e+02 2.15978342e+02 11 3.50149196e+02 -2.07937615e+02 1.35352469e+02 | 3.50149196e+02 -2.07937615e+02 1.35352469e+02 12 -2.18289311e+02 -8.38571895e+01 -1.63650680e+02 | -2.18289311e+02 -8.38571895e+01 -1.63650680e+02 13 5.26959143e+01 1.43213328e+02 -1.87680131e+02 | 5.26959143e+01 1.43213328e+02 -1.87680131e+02 14 -1.84555799e+02 1.48581477e+02 2.15978342e+02 | -1.84555799e+02 1.48581477e+02 2.15978342e+02 15 3.50149196e+02 -2.07937615e+02 1.35352469e+02 | 3.50149196e+02 -2.07937615e+02 1.35352469e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = TFT (Configuration in file "config-AlCo-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)) = 1250.5019731165257 2^p V(r_1,...,r_N) = 1250.5019731165278 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 -1.76767654e+02 -8.62238739e+02 3.96922705e+02 | -1.76767654e+02 -8.62238739e+02 3.96922705e+02 1 1.38935302e+02 8.40660978e+02 -4.83656892e+02 | 1.38935302e+02 8.40660978e+02 -4.83656892e+02 2 1.42367050e+01 -5.52659550e+02 5.29995769e+02 | 1.42367050e+01 -5.52659550e+02 5.29995769e+02 3 2.35956479e+01 5.74237310e+02 -4.43261583e+02 | 2.35956479e+01 5.74237310e+02 -4.43261583e+02 4 -1.76767654e+02 -8.62238739e+02 3.96922705e+02 | -1.76767654e+02 -8.62238739e+02 3.96922705e+02 5 1.38935302e+02 8.40660978e+02 -4.83656892e+02 | 1.38935302e+02 8.40660978e+02 -4.83656892e+02 6 1.42367050e+01 -5.52659550e+02 5.29995769e+02 | 1.42367050e+01 -5.52659550e+02 5.29995769e+02 7 2.35956479e+01 5.74237310e+02 -4.43261583e+02 | 2.35956479e+01 5.74237310e+02 -4.43261583e+02 8 -1.76767654e+02 -8.62238739e+02 3.96922705e+02 | -1.76767654e+02 -8.62238739e+02 3.96922705e+02 9 1.38935302e+02 8.40660978e+02 -4.83656892e+02 | 1.38935302e+02 8.40660978e+02 -4.83656892e+02 10 1.42367050e+01 -5.52659550e+02 5.29995769e+02 | 1.42367050e+01 -5.52659550e+02 5.29995769e+02 11 2.35956479e+01 5.74237310e+02 -4.43261583e+02 | 2.35956479e+01 5.74237310e+02 -4.43261583e+02 12 -1.76767654e+02 -8.62238739e+02 3.96922705e+02 | -1.76767654e+02 -8.62238739e+02 3.96922705e+02 13 1.38935302e+02 8.40660978e+02 -4.83656892e+02 | 1.38935302e+02 8.40660978e+02 -4.83656892e+02 14 1.42367050e+01 -5.52659550e+02 5.29995769e+02 | 1.42367050e+01 -5.52659550e+02 5.29995769e+02 15 2.35956479e+01 5.74237310e+02 -4.43261583e+02 | 2.35956479e+01 5.74237310e+02 -4.43261583e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = TFF (Configuration in file "config-AlCo-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)) = 173.802772567573 2^p V(r_1,...,r_N) = 173.80277256757302 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 1.88702791e+02 -2.27037635e+02 -4.81735678e+01 | 1.88702791e+02 -2.27037635e+02 -4.81735678e+01 1 -1.29756197e+02 4.68194380e+02 -2.22962889e+02 | -1.29756197e+02 4.68194380e+02 -2.22962889e+02 2 -5.68772265e+01 -2.60748460e+02 2.58109365e+02 | -5.68772265e+01 -2.60748460e+02 2.58109365e+02 3 -2.06936655e+00 1.95917150e+01 1.30270921e+01 | -2.06936655e+00 1.95917150e+01 1.30270921e+01 4 1.88702791e+02 -2.27037635e+02 -4.81735678e+01 | 1.88702791e+02 -2.27037635e+02 -4.81735678e+01 5 -1.29756197e+02 4.68194380e+02 -2.22962889e+02 | -1.29756197e+02 4.68194380e+02 -2.22962889e+02 6 -5.68772265e+01 -2.60748460e+02 2.58109365e+02 | -5.68772265e+01 -2.60748460e+02 2.58109365e+02 7 -2.06936655e+00 1.95917150e+01 1.30270921e+01 | -2.06936655e+00 1.95917150e+01 1.30270921e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = FTT (Configuration in file "config-AlCo-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)) = 777.5739330122882 2^p V(r_1,...,r_N) = 777.5739330122877 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 -5.81103965e+02 -1.95304630e+02 3.97290620e+02 | -5.81103965e+02 -1.95304630e+02 3.97290620e+02 1 2.98989952e+02 1.73026881e+02 1.36791118e+02 | 2.98989952e+02 1.73026881e+02 1.36791118e+02 2 6.51888622e+02 -2.15343763e+02 -4.56343022e+02 | 6.51888622e+02 -2.15343763e+02 -4.56343022e+02 3 -3.69774608e+02 2.37621511e+02 -7.77387159e+01 | -3.69774608e+02 2.37621511e+02 -7.77387159e+01 4 -5.81103965e+02 -1.95304630e+02 3.97290620e+02 | -5.81103965e+02 -1.95304630e+02 3.97290620e+02 5 2.98989952e+02 1.73026881e+02 1.36791118e+02 | 2.98989952e+02 1.73026881e+02 1.36791118e+02 6 6.51888622e+02 -2.15343763e+02 -4.56343022e+02 | 6.51888622e+02 -2.15343763e+02 -4.56343022e+02 7 -3.69774608e+02 2.37621511e+02 -7.77387159e+01 | -3.69774608e+02 2.37621511e+02 -7.77387159e+01 8 -5.81103965e+02 -1.95304630e+02 3.97290620e+02 | -5.81103965e+02 -1.95304630e+02 3.97290620e+02 9 2.98989952e+02 1.73026881e+02 1.36791118e+02 | 2.98989952e+02 1.73026881e+02 1.36791118e+02 10 6.51888622e+02 -2.15343763e+02 -4.56343022e+02 | 6.51888622e+02 -2.15343763e+02 -4.56343022e+02 11 -3.69774608e+02 2.37621511e+02 -7.77387159e+01 | -3.69774608e+02 2.37621511e+02 -7.77387159e+01 12 -5.81103965e+02 -1.95304630e+02 3.97290620e+02 | -5.81103965e+02 -1.95304630e+02 3.97290620e+02 13 2.98989952e+02 1.73026881e+02 1.36791118e+02 | 2.98989952e+02 1.73026881e+02 1.36791118e+02 14 6.51888622e+02 -2.15343763e+02 -4.56343022e+02 | 6.51888622e+02 -2.15343763e+02 -4.56343022e+02 15 -3.69774608e+02 2.37621511e+02 -7.77387159e+01 | -3.69774608e+02 2.37621511e+02 -7.77387159e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = FTF (Configuration in file "config-AlCo-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)) = 20.158744898746736 2^p V(r_1,...,r_N) = 20.158744898746754 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 -6.41483718e+01 -3.09924744e+01 -1.53402077e+01 | -6.41483718e+01 -3.09924744e+01 -1.53402077e+01 1 1.05651316e+02 4.07962271e+01 -5.46881870e+01 | 1.05651316e+02 4.07962271e+01 -5.46881870e+01 2 1.74067155e+01 -1.71441396e+01 2.38959416e+01 | 1.74067155e+01 -1.71441396e+01 2.38959416e+01 3 -5.89096594e+01 7.34038699e+00 4.61324531e+01 | -5.89096594e+01 7.34038699e+00 4.61324531e+01 4 -6.41483718e+01 -3.09924744e+01 -1.53402077e+01 | -6.41483718e+01 -3.09924744e+01 -1.53402077e+01 5 1.05651316e+02 4.07962271e+01 -5.46881870e+01 | 1.05651316e+02 4.07962271e+01 -5.46881870e+01 6 1.74067155e+01 -1.71441396e+01 2.38959416e+01 | 1.74067155e+01 -1.71441396e+01 2.38959416e+01 7 -5.89096594e+01 7.34038699e+00 4.61324531e+01 | -5.89096594e+01 7.34038699e+00 4.61324531e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = FFT (Configuration in file "config-AlCo-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)) = 15.43321960650917 2^p V(r_1,...,r_N) = 15.433219606509121 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 -3.44139198e+01 -1.81112174e+01 1.47226269e+01 | -3.44139198e+01 -1.81112174e+01 1.47226269e+01 1 6.41762449e+01 4.09603177e+01 6.32065204e+01 | 6.41762449e+01 4.09603177e+01 6.32065204e+01 2 3.01176370e+01 -4.21680754e+01 -4.97717517e+01 | 3.01176370e+01 -4.21680754e+01 -4.97717517e+01 3 -5.98799621e+01 1.93189750e+01 -2.81573957e+01 | -5.98799621e+01 1.93189750e+01 -2.81573957e+01 4 -3.44139198e+01 -1.81112174e+01 1.47226269e+01 | -3.44139198e+01 -1.81112174e+01 1.47226269e+01 5 6.41762449e+01 4.09603177e+01 6.32065204e+01 | 6.41762449e+01 4.09603177e+01 6.32065204e+01 6 3.01176370e+01 -4.21680754e+01 -4.97717517e+01 | 3.01176370e+01 -4.21680754e+01 -4.97717517e+01 7 -5.98799621e+01 1.93189750e+01 -2.81573957e+01 | -5.98799621e+01 1.93189750e+01 -2.81573957e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-05-23 18:56:36) ===