!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 Supported species : B C N random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TTT (Configuration in file "config-B-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)) = -1.0357394194139438 2^p V(r_1,...,r_N) = -1.0357394194139822 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 -8.12971082e+00 6.46368713e+00 -6.99815555e+00 | -8.12971082e+00 6.46368713e+00 -6.99815555e+00 1 5.28623456e+00 -6.32577413e+00 2.90105948e+00 | 5.28623456e+00 -6.32577413e+00 2.90105948e+00 2 5.72973739e+00 5.66276249e+00 2.64302336e+00 | 5.72973739e+00 5.66276249e+00 2.64302336e+00 3 -2.88626113e+00 -5.80067549e+00 1.45407271e+00 | -2.88626113e+00 -5.80067549e+00 1.45407271e+00 4 -8.12971082e+00 6.46368713e+00 -6.99815555e+00 | -8.12971082e+00 6.46368713e+00 -6.99815555e+00 5 5.28623456e+00 -6.32577413e+00 2.90105948e+00 | 5.28623456e+00 -6.32577413e+00 2.90105948e+00 6 5.72973739e+00 5.66276249e+00 2.64302336e+00 | 5.72973739e+00 5.66276249e+00 2.64302336e+00 7 -2.88626113e+00 -5.80067549e+00 1.45407271e+00 | -2.88626113e+00 -5.80067549e+00 1.45407271e+00 8 -8.12971082e+00 6.46368713e+00 -6.99815555e+00 | -8.12971082e+00 6.46368713e+00 -6.99815555e+00 9 5.28623456e+00 -6.32577413e+00 2.90105948e+00 | 5.28623456e+00 -6.32577413e+00 2.90105948e+00 10 5.72973739e+00 5.66276249e+00 2.64302336e+00 | 5.72973739e+00 5.66276249e+00 2.64302336e+00 11 -2.88626113e+00 -5.80067549e+00 1.45407271e+00 | -2.88626113e+00 -5.80067549e+00 1.45407271e+00 12 -8.12971082e+00 6.46368713e+00 -6.99815555e+00 | -8.12971082e+00 6.46368713e+00 -6.99815555e+00 13 5.28623456e+00 -6.32577413e+00 2.90105948e+00 | 5.28623456e+00 -6.32577413e+00 2.90105948e+00 14 5.72973739e+00 5.66276249e+00 2.64302336e+00 | 5.72973739e+00 5.66276249e+00 2.64302336e+00 15 -2.88626113e+00 -5.80067549e+00 1.45407271e+00 | -2.88626113e+00 -5.80067549e+00 1.45407271e+00 16 -8.12971082e+00 6.46368713e+00 -6.99815555e+00 | -8.12971082e+00 6.46368713e+00 -6.99815555e+00 17 5.28623456e+00 -6.32577413e+00 2.90105948e+00 | 5.28623456e+00 -6.32577413e+00 2.90105948e+00 18 5.72973739e+00 5.66276249e+00 2.64302336e+00 | 5.72973739e+00 5.66276249e+00 2.64302336e+00 19 -2.88626113e+00 -5.80067549e+00 1.45407271e+00 | -2.88626113e+00 -5.80067549e+00 1.45407271e+00 20 -8.12971082e+00 6.46368713e+00 -6.99815555e+00 | -8.12971082e+00 6.46368713e+00 -6.99815555e+00 21 5.28623456e+00 -6.32577413e+00 2.90105948e+00 | 5.28623456e+00 -6.32577413e+00 2.90105948e+00 22 5.72973739e+00 5.66276249e+00 2.64302336e+00 | 5.72973739e+00 5.66276249e+00 2.64302336e+00 23 -2.88626113e+00 -5.80067549e+00 1.45407271e+00 | -2.88626113e+00 -5.80067549e+00 1.45407271e+00 24 -8.12971082e+00 6.46368713e+00 -6.99815555e+00 | -8.12971082e+00 6.46368713e+00 -6.99815555e+00 25 5.28623456e+00 -6.32577413e+00 2.90105948e+00 | 5.28623456e+00 -6.32577413e+00 2.90105948e+00 26 5.72973739e+00 5.66276249e+00 2.64302336e+00 | 5.72973739e+00 5.66276249e+00 2.64302336e+00 27 -2.88626113e+00 -5.80067549e+00 1.45407271e+00 | -2.88626113e+00 -5.80067549e+00 1.45407271e+00 28 -8.12971082e+00 6.46368713e+00 -6.99815555e+00 | -8.12971082e+00 6.46368713e+00 -6.99815555e+00 29 5.28623456e+00 -6.32577413e+00 2.90105948e+00 | 5.28623456e+00 -6.32577413e+00 2.90105948e+00 30 5.72973739e+00 5.66276249e+00 2.64302336e+00 | 5.72973739e+00 5.66276249e+00 2.64302336e+00 31 -2.88626113e+00 -5.80067549e+00 1.45407271e+00 | -2.88626113e+00 -5.80067549e+00 1.45407271e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TTF (Configuration in file "config-B-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)) = -15.410258106835508 2^p V(r_1,...,r_N) = -15.410258106835505 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 -2.38734278e+00 2.76663853e+00 1.04844919e+00 | -2.38734278e+00 2.76663853e+00 1.04844919e+00 1 2.28140379e+00 -4.06430343e+00 -5.15649758e-01 | 2.28140379e+00 -4.06430343e+00 -5.15649758e-01 2 1.98807519e-01 1.46604536e+00 2.82480321e-01 | 1.98807519e-01 1.46604536e+00 2.82480321e-01 3 -9.28685222e-02 -1.68380455e-01 -8.15279752e-01 | -9.28685222e-02 -1.68380455e-01 -8.15279752e-01 4 -2.38734278e+00 2.76663853e+00 1.04844919e+00 | -2.38734278e+00 2.76663853e+00 1.04844919e+00 5 2.28140379e+00 -4.06430343e+00 -5.15649758e-01 | 2.28140379e+00 -4.06430343e+00 -5.15649758e-01 6 1.98807519e-01 1.46604536e+00 2.82480321e-01 | 1.98807519e-01 1.46604536e+00 2.82480321e-01 7 -9.28685222e-02 -1.68380455e-01 -8.15279752e-01 | -9.28685222e-02 -1.68380455e-01 -8.15279752e-01 8 -2.38734278e+00 2.76663853e+00 1.04844919e+00 | -2.38734278e+00 2.76663853e+00 1.04844919e+00 9 2.28140379e+00 -4.06430343e+00 -5.15649758e-01 | 2.28140379e+00 -4.06430343e+00 -5.15649758e-01 10 1.98807519e-01 1.46604536e+00 2.82480321e-01 | 1.98807519e-01 1.46604536e+00 2.82480321e-01 11 -9.28685222e-02 -1.68380455e-01 -8.15279752e-01 | -9.28685222e-02 -1.68380455e-01 -8.15279752e-01 12 -2.38734278e+00 2.76663853e+00 1.04844919e+00 | -2.38734278e+00 2.76663853e+00 1.04844919e+00 13 2.28140379e+00 -4.06430343e+00 -5.15649758e-01 | 2.28140379e+00 -4.06430343e+00 -5.15649758e-01 14 1.98807519e-01 1.46604536e+00 2.82480321e-01 | 1.98807519e-01 1.46604536e+00 2.82480321e-01 15 -9.28685222e-02 -1.68380455e-01 -8.15279752e-01 | -9.28685222e-02 -1.68380455e-01 -8.15279752e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TFT (Configuration in file "config-B-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)) = -16.470057543517587 2^p V(r_1,...,r_N) = -16.470057543517587 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 -1.67362361e-01 6.46490696e-01 -2.02724653e-01 | -1.67362361e-01 6.46490696e-01 -2.02724653e-01 1 4.42124566e+00 -5.44022953e-01 1.41137401e+00 | 4.42124566e+00 -5.44022953e-01 1.41137401e+00 2 2.89189946e-01 1.05329676e+00 -1.30919139e-01 | 2.89189946e-01 1.05329676e+00 -1.30919139e-01 3 -4.54307325e+00 -1.15576450e+00 -1.07773022e+00 | -4.54307325e+00 -1.15576450e+00 -1.07773022e+00 4 -1.67362361e-01 6.46490696e-01 -2.02724653e-01 | -1.67362361e-01 6.46490696e-01 -2.02724653e-01 5 4.42124566e+00 -5.44022953e-01 1.41137401e+00 | 4.42124566e+00 -5.44022953e-01 1.41137401e+00 6 2.89189946e-01 1.05329676e+00 -1.30919139e-01 | 2.89189946e-01 1.05329676e+00 -1.30919139e-01 7 -4.54307325e+00 -1.15576450e+00 -1.07773022e+00 | -4.54307325e+00 -1.15576450e+00 -1.07773022e+00 8 -1.67362361e-01 6.46490696e-01 -2.02724653e-01 | -1.67362361e-01 6.46490696e-01 -2.02724653e-01 9 4.42124566e+00 -5.44022953e-01 1.41137401e+00 | 4.42124566e+00 -5.44022953e-01 1.41137401e+00 10 2.89189946e-01 1.05329676e+00 -1.30919139e-01 | 2.89189946e-01 1.05329676e+00 -1.30919139e-01 11 -4.54307325e+00 -1.15576450e+00 -1.07773022e+00 | -4.54307325e+00 -1.15576450e+00 -1.07773022e+00 12 -1.67362361e-01 6.46490696e-01 -2.02724653e-01 | -1.67362361e-01 6.46490696e-01 -2.02724653e-01 13 4.42124566e+00 -5.44022953e-01 1.41137401e+00 | 4.42124566e+00 -5.44022953e-01 1.41137401e+00 14 2.89189946e-01 1.05329676e+00 -1.30919139e-01 | 2.89189946e-01 1.05329676e+00 -1.30919139e-01 15 -4.54307325e+00 -1.15576450e+00 -1.07773022e+00 | -4.54307325e+00 -1.15576450e+00 -1.07773022e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TFF (Configuration in file "config-B-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)) = -10.234888264032353 2^p V(r_1,...,r_N) = -10.234888264032353 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 -2.80251960e-01 1.17055776e+00 2.82665618e+00 | -2.80251960e-01 1.17055776e+00 2.82665618e+00 1 -9.51946301e-01 -6.18423695e-01 1.00047687e+00 | -9.51946301e-01 -6.18423695e-01 1.00047687e+00 2 8.88748274e-01 8.71566890e-01 -2.43945479e+00 | 8.88748274e-01 8.71566890e-01 -2.43945479e+00 3 3.43449987e-01 -1.42370095e+00 -1.38767826e+00 | 3.43449987e-01 -1.42370095e+00 -1.38767826e+00 4 -2.80251960e-01 1.17055776e+00 2.82665618e+00 | -2.80251960e-01 1.17055776e+00 2.82665618e+00 5 -9.51946301e-01 -6.18423695e-01 1.00047687e+00 | -9.51946301e-01 -6.18423695e-01 1.00047687e+00 6 8.88748274e-01 8.71566890e-01 -2.43945479e+00 | 8.88748274e-01 8.71566890e-01 -2.43945479e+00 7 3.43449987e-01 -1.42370095e+00 -1.38767826e+00 | 3.43449987e-01 -1.42370095e+00 -1.38767826e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FTT (Configuration in file "config-B-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -20.97972758802865 2^p V(r_1,...,r_N) = -20.97972758802864 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 1.34035019e+00 1.88507162e+00 4.04699511e+00 | 1.34035019e+00 1.88507162e+00 4.04699511e+00 1 -2.36056566e+00 4.66224621e+00 2.16803436e+00 | -2.36056566e+00 4.66224621e+00 2.16803436e+00 2 -5.14795843e-01 -5.95098095e+00 -4.30877120e+00 | -5.14795843e-01 -5.95098095e+00 -4.30877120e+00 3 1.53501131e+00 -5.96336884e-01 -1.90625828e+00 | 1.53501131e+00 -5.96336884e-01 -1.90625828e+00 4 1.34035019e+00 1.88507162e+00 4.04699511e+00 | 1.34035019e+00 1.88507162e+00 4.04699511e+00 5 -2.36056566e+00 4.66224621e+00 2.16803436e+00 | -2.36056566e+00 4.66224621e+00 2.16803436e+00 6 -5.14795843e-01 -5.95098095e+00 -4.30877120e+00 | -5.14795843e-01 -5.95098095e+00 -4.30877120e+00 7 1.53501131e+00 -5.96336884e-01 -1.90625828e+00 | 1.53501131e+00 -5.96336884e-01 -1.90625828e+00 8 1.34035019e+00 1.88507162e+00 4.04699511e+00 | 1.34035019e+00 1.88507162e+00 4.04699511e+00 9 -2.36056566e+00 4.66224621e+00 2.16803436e+00 | -2.36056566e+00 4.66224621e+00 2.16803436e+00 10 -5.14795843e-01 -5.95098095e+00 -4.30877120e+00 | -5.14795843e-01 -5.95098095e+00 -4.30877120e+00 11 1.53501131e+00 -5.96336884e-01 -1.90625828e+00 | 1.53501131e+00 -5.96336884e-01 -1.90625828e+00 12 1.34035019e+00 1.88507162e+00 4.04699511e+00 | 1.34035019e+00 1.88507162e+00 4.04699511e+00 13 -2.36056566e+00 4.66224621e+00 2.16803436e+00 | -2.36056566e+00 4.66224621e+00 2.16803436e+00 14 -5.14795843e-01 -5.95098095e+00 -4.30877120e+00 | -5.14795843e-01 -5.95098095e+00 -4.30877120e+00 15 1.53501131e+00 -5.96336884e-01 -1.90625828e+00 | 1.53501131e+00 -5.96336884e-01 -1.90625828e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FTF (Configuration in file "config-B-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)) = -12.689305646544963 2^p V(r_1,...,r_N) = -12.689305646544966 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 1.08749660e+00 -8.73697541e-01 2.39646642e+00 | 1.08749660e+00 -8.73697541e-01 2.39646642e+00 1 -1.52222405e+00 5.22027686e-01 2.17984632e+00 | -1.52222405e+00 5.22027686e-01 2.17984632e+00 2 -1.03870604e+00 7.75303878e-02 -2.58962793e+00 | -1.03870604e+00 7.75303878e-02 -2.58962793e+00 3 1.47343349e+00 2.74139467e-01 -1.98668480e+00 | 1.47343349e+00 2.74139467e-01 -1.98668480e+00 4 1.08749660e+00 -8.73697541e-01 2.39646642e+00 | 1.08749660e+00 -8.73697541e-01 2.39646642e+00 5 -1.52222405e+00 5.22027686e-01 2.17984632e+00 | -1.52222405e+00 5.22027686e-01 2.17984632e+00 6 -1.03870604e+00 7.75303878e-02 -2.58962793e+00 | -1.03870604e+00 7.75303878e-02 -2.58962793e+00 7 1.47343349e+00 2.74139467e-01 -1.98668480e+00 | 1.47343349e+00 2.74139467e-01 -1.98668480e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FFT (Configuration in file "config-B-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)) = -10.001511732861346 2^p V(r_1,...,r_N) = -10.001511732861344 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 -1.00708339e+01 -1.11401566e+00 -2.10468326e+00 | -1.00708339e+01 -1.11401566e+00 -2.10468326e+00 1 5.06426429e+00 9.16051196e-01 4.28540499e+00 | 5.06426429e+00 9.16051196e-01 4.28540499e+00 2 -1.29232533e-01 1.08183414e+01 1.16396781e+00 | -1.29232533e-01 1.08183414e+01 1.16396781e+00 3 5.13580211e+00 -1.06203769e+01 -3.34468953e+00 | 5.13580211e+00 -1.06203769e+01 -3.34468953e+00 4 -1.00708339e+01 -1.11401566e+00 -2.10468326e+00 | -1.00708339e+01 -1.11401566e+00 -2.10468326e+00 5 5.06426429e+00 9.16051196e-01 4.28540499e+00 | 5.06426429e+00 9.16051196e-01 4.28540499e+00 6 -1.29232533e-01 1.08183414e+01 1.16396781e+00 | -1.29232533e-01 1.08183414e+01 1.16396781e+00 7 5.13580211e+00 -1.06203769e+01 -3.34468953e+00 | 5.13580211e+00 -1.06203769e+01 -3.34468953e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 461.35472481279885 2^p V(r_1,...,r_N) = 461.35472481279953 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 -3.58626379e+01 -3.19834362e+01 -3.00014280e+01 | -3.58626379e+01 -3.19834362e+01 -3.00014280e+01 1 3.56395638e+01 3.54139782e+01 -2.91742016e+01 | 3.56395638e+01 3.54139782e+01 -2.91742016e+01 2 7.67068413e+01 -7.72953088e+01 2.98932350e+01 | 7.67068413e+01 -7.72953088e+01 2.98932350e+01 3 -7.64837673e+01 7.38647669e+01 2.92823946e+01 | -7.64837673e+01 7.38647669e+01 2.92823946e+01 4 -3.58626379e+01 -3.19834362e+01 -3.00014280e+01 | -3.58626379e+01 -3.19834362e+01 -3.00014280e+01 5 3.56395638e+01 3.54139782e+01 -2.91742016e+01 | 3.56395638e+01 3.54139782e+01 -2.91742016e+01 6 7.67068413e+01 -7.72953088e+01 2.98932350e+01 | 7.67068413e+01 -7.72953088e+01 2.98932350e+01 7 -7.64837673e+01 7.38647669e+01 2.92823946e+01 | -7.64837673e+01 7.38647669e+01 2.92823946e+01 8 -3.58626379e+01 -3.19834362e+01 -3.00014280e+01 | -3.58626379e+01 -3.19834362e+01 -3.00014280e+01 9 3.56395638e+01 3.54139782e+01 -2.91742016e+01 | 3.56395638e+01 3.54139782e+01 -2.91742016e+01 10 7.67068413e+01 -7.72953088e+01 2.98932350e+01 | 7.67068413e+01 -7.72953088e+01 2.98932350e+01 11 -7.64837673e+01 7.38647669e+01 2.92823946e+01 | -7.64837673e+01 7.38647669e+01 2.92823946e+01 12 -3.58626379e+01 -3.19834362e+01 -3.00014280e+01 | -3.58626379e+01 -3.19834362e+01 -3.00014280e+01 13 3.56395638e+01 3.54139782e+01 -2.91742016e+01 | 3.56395638e+01 3.54139782e+01 -2.91742016e+01 14 7.67068413e+01 -7.72953088e+01 2.98932350e+01 | 7.67068413e+01 -7.72953088e+01 2.98932350e+01 15 -7.64837673e+01 7.38647669e+01 2.92823946e+01 | -7.64837673e+01 7.38647669e+01 2.92823946e+01 16 -3.58626379e+01 -3.19834362e+01 -3.00014280e+01 | -3.58626379e+01 -3.19834362e+01 -3.00014280e+01 17 3.56395638e+01 3.54139782e+01 -2.91742016e+01 | 3.56395638e+01 3.54139782e+01 -2.91742016e+01 18 7.67068413e+01 -7.72953088e+01 2.98932350e+01 | 7.67068413e+01 -7.72953088e+01 2.98932350e+01 19 -7.64837673e+01 7.38647669e+01 2.92823946e+01 | -7.64837673e+01 7.38647669e+01 2.92823946e+01 20 -3.58626379e+01 -3.19834362e+01 -3.00014280e+01 | -3.58626379e+01 -3.19834362e+01 -3.00014280e+01 21 3.56395638e+01 3.54139782e+01 -2.91742016e+01 | 3.56395638e+01 3.54139782e+01 -2.91742016e+01 22 7.67068413e+01 -7.72953088e+01 2.98932350e+01 | 7.67068413e+01 -7.72953088e+01 2.98932350e+01 23 -7.64837673e+01 7.38647669e+01 2.92823946e+01 | -7.64837673e+01 7.38647669e+01 2.92823946e+01 24 -3.58626379e+01 -3.19834362e+01 -3.00014280e+01 | -3.58626379e+01 -3.19834362e+01 -3.00014280e+01 25 3.56395638e+01 3.54139782e+01 -2.91742016e+01 | 3.56395638e+01 3.54139782e+01 -2.91742016e+01 26 7.67068413e+01 -7.72953088e+01 2.98932350e+01 | 7.67068413e+01 -7.72953088e+01 2.98932350e+01 27 -7.64837673e+01 7.38647669e+01 2.92823946e+01 | -7.64837673e+01 7.38647669e+01 2.92823946e+01 28 -3.58626379e+01 -3.19834362e+01 -3.00014280e+01 | -3.58626379e+01 -3.19834362e+01 -3.00014280e+01 29 3.56395638e+01 3.54139782e+01 -2.91742016e+01 | 3.56395638e+01 3.54139782e+01 -2.91742016e+01 30 7.67068413e+01 -7.72953088e+01 2.98932350e+01 | 7.67068413e+01 -7.72953088e+01 2.98932350e+01 31 -7.64837673e+01 7.38647669e+01 2.92823946e+01 | -7.64837673e+01 7.38647669e+01 2.92823946e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 402.6543906152454 2^p V(r_1,...,r_N) = 402.6543906152458 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 -9.96243126e+01 1.17852951e+02 -1.22404566e+02 | -9.96243126e+01 1.17852951e+02 -1.22404566e+02 1 9.68575073e+01 -1.79085282e+02 -9.00226598e+01 | 9.68575073e+01 -1.79085282e+02 -9.00226598e+01 2 6.89653427e+01 1.00808540e+02 1.08280591e+02 | 6.89653427e+01 1.00808540e+02 1.08280591e+02 3 -6.61985373e+01 -3.95762090e+01 1.04146635e+02 | -6.61985373e+01 -3.95762090e+01 1.04146635e+02 4 -9.96243126e+01 1.17852951e+02 -1.22404566e+02 | -9.96243126e+01 1.17852951e+02 -1.22404566e+02 5 9.68575073e+01 -1.79085282e+02 -9.00226598e+01 | 9.68575073e+01 -1.79085282e+02 -9.00226598e+01 6 6.89653427e+01 1.00808540e+02 1.08280591e+02 | 6.89653427e+01 1.00808540e+02 1.08280591e+02 7 -6.61985373e+01 -3.95762090e+01 1.04146635e+02 | -6.61985373e+01 -3.95762090e+01 1.04146635e+02 8 -9.96243126e+01 1.17852951e+02 -1.22404566e+02 | -9.96243126e+01 1.17852951e+02 -1.22404566e+02 9 9.68575073e+01 -1.79085282e+02 -9.00226598e+01 | 9.68575073e+01 -1.79085282e+02 -9.00226598e+01 10 6.89653427e+01 1.00808540e+02 1.08280591e+02 | 6.89653427e+01 1.00808540e+02 1.08280591e+02 11 -6.61985373e+01 -3.95762090e+01 1.04146635e+02 | -6.61985373e+01 -3.95762090e+01 1.04146635e+02 12 -9.96243126e+01 1.17852951e+02 -1.22404566e+02 | -9.96243126e+01 1.17852951e+02 -1.22404566e+02 13 9.68575073e+01 -1.79085282e+02 -9.00226598e+01 | 9.68575073e+01 -1.79085282e+02 -9.00226598e+01 14 6.89653427e+01 1.00808540e+02 1.08280591e+02 | 6.89653427e+01 1.00808540e+02 1.08280591e+02 15 -6.61985373e+01 -3.95762090e+01 1.04146635e+02 | -6.61985373e+01 -3.95762090e+01 1.04146635e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 64.14641819817751 2^p V(r_1,...,r_N) = 64.14641819817749 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 1.84580129e+01 -5.23989590e+01 -7.13962801e+00 | 1.84580129e+01 -5.23989590e+01 -7.13962801e+00 1 -2.08510450e+01 4.03239613e+01 -1.51552772e+01 | -2.08510450e+01 4.03239613e+01 -1.51552772e+01 2 -1.73892639e+01 -2.87335877e+01 1.28245817e+01 | -1.73892639e+01 -2.87335877e+01 1.28245817e+01 3 1.97822960e+01 4.08085854e+01 9.47032348e+00 | 1.97822960e+01 4.08085854e+01 9.47032348e+00 4 1.84580129e+01 -5.23989590e+01 -7.13962801e+00 | 1.84580129e+01 -5.23989590e+01 -7.13962801e+00 5 -2.08510450e+01 4.03239613e+01 -1.51552772e+01 | -2.08510450e+01 4.03239613e+01 -1.51552772e+01 6 -1.73892639e+01 -2.87335877e+01 1.28245817e+01 | -1.73892639e+01 -2.87335877e+01 1.28245817e+01 7 1.97822960e+01 4.08085854e+01 9.47032348e+00 | 1.97822960e+01 4.08085854e+01 9.47032348e+00 8 1.84580129e+01 -5.23989590e+01 -7.13962801e+00 | 1.84580129e+01 -5.23989590e+01 -7.13962801e+00 9 -2.08510450e+01 4.03239613e+01 -1.51552772e+01 | -2.08510450e+01 4.03239613e+01 -1.51552772e+01 10 -1.73892639e+01 -2.87335877e+01 1.28245817e+01 | -1.73892639e+01 -2.87335877e+01 1.28245817e+01 11 1.97822960e+01 4.08085854e+01 9.47032348e+00 | 1.97822960e+01 4.08085854e+01 9.47032348e+00 12 1.84580129e+01 -5.23989590e+01 -7.13962801e+00 | 1.84580129e+01 -5.23989590e+01 -7.13962801e+00 13 -2.08510450e+01 4.03239613e+01 -1.51552772e+01 | -2.08510450e+01 4.03239613e+01 -1.51552772e+01 14 -1.73892639e+01 -2.87335877e+01 1.28245817e+01 | -1.73892639e+01 -2.87335877e+01 1.28245817e+01 15 1.97822960e+01 4.08085854e+01 9.47032348e+00 | 1.97822960e+01 4.08085854e+01 9.47032348e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 42.407680166653506 2^p V(r_1,...,r_N) = 42.40768016665355 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 2.17274027e+01 -2.87458365e+01 -2.99656041e+01 | 2.17274027e+01 -2.87458365e+01 -2.99656041e+01 1 2.17929205e+00 7.68318280e+01 -4.97108809e+01 | 2.17929205e+00 7.68318280e+01 -4.97108809e+01 2 -2.76633363e+01 -7.37945922e+01 5.76588447e+01 | -2.76633363e+01 -7.37945922e+01 5.76588447e+01 3 3.75664152e+00 2.57086008e+01 2.20176404e+01 | 3.75664152e+00 2.57086008e+01 2.20176404e+01 4 2.17274027e+01 -2.87458365e+01 -2.99656041e+01 | 2.17274027e+01 -2.87458365e+01 -2.99656041e+01 5 2.17929205e+00 7.68318280e+01 -4.97108809e+01 | 2.17929205e+00 7.68318280e+01 -4.97108809e+01 6 -2.76633363e+01 -7.37945922e+01 5.76588447e+01 | -2.76633363e+01 -7.37945922e+01 5.76588447e+01 7 3.75664152e+00 2.57086008e+01 2.20176404e+01 | 3.75664152e+00 2.57086008e+01 2.20176404e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 64.89064474148786 2^p V(r_1,...,r_N) = 64.89064474148782 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 -4.25184597e+01 -2.10561293e+01 -1.44614432e+01 | -4.25184597e+01 -2.10561293e+01 -1.44614432e+01 1 3.45007113e+01 2.80466023e+01 -2.75850147e+01 | 3.45007113e+01 2.80466023e+01 -2.75850147e+01 2 2.98204799e+01 -2.17610549e+01 2.22061047e+01 | 2.98204799e+01 -2.17610549e+01 2.22061047e+01 3 -2.18027314e+01 1.47705819e+01 1.98403532e+01 | -2.18027314e+01 1.47705819e+01 1.98403532e+01 4 -4.25184597e+01 -2.10561293e+01 -1.44614432e+01 | -4.25184597e+01 -2.10561293e+01 -1.44614432e+01 5 3.45007113e+01 2.80466023e+01 -2.75850147e+01 | 3.45007113e+01 2.80466023e+01 -2.75850147e+01 6 2.98204799e+01 -2.17610549e+01 2.22061047e+01 | 2.98204799e+01 -2.17610549e+01 2.22061047e+01 7 -2.18027314e+01 1.47705819e+01 1.98403532e+01 | -2.18027314e+01 1.47705819e+01 1.98403532e+01 8 -4.25184597e+01 -2.10561293e+01 -1.44614432e+01 | -4.25184597e+01 -2.10561293e+01 -1.44614432e+01 9 3.45007113e+01 2.80466023e+01 -2.75850147e+01 | 3.45007113e+01 2.80466023e+01 -2.75850147e+01 10 2.98204799e+01 -2.17610549e+01 2.22061047e+01 | 2.98204799e+01 -2.17610549e+01 2.22061047e+01 11 -2.18027314e+01 1.47705819e+01 1.98403532e+01 | -2.18027314e+01 1.47705819e+01 1.98403532e+01 12 -4.25184597e+01 -2.10561293e+01 -1.44614432e+01 | -4.25184597e+01 -2.10561293e+01 -1.44614432e+01 13 3.45007113e+01 2.80466023e+01 -2.75850147e+01 | 3.45007113e+01 2.80466023e+01 -2.75850147e+01 14 2.98204799e+01 -2.17610549e+01 2.22061047e+01 | 2.98204799e+01 -2.17610549e+01 2.22061047e+01 15 -2.18027314e+01 1.47705819e+01 1.98403532e+01 | -2.18027314e+01 1.47705819e+01 1.98403532e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 51.982695100957116 2^p V(r_1,...,r_N) = 51.9826951009571 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 -3.58727118e+01 2.13627884e+01 -4.75606624e+01 | -3.58727118e+01 2.13627884e+01 -4.75606624e+01 1 4.11657115e+01 1.00266041e+01 -4.03626349e+01 | 4.11657115e+01 1.00266041e+01 -4.03626349e+01 2 3.58249222e+01 -9.64432797e+00 4.45343292e+01 | 3.58249222e+01 -9.64432797e+00 4.45343292e+01 3 -4.11179219e+01 -2.17450645e+01 4.33889680e+01 | -4.11179219e+01 -2.17450645e+01 4.33889680e+01 4 -3.58727118e+01 2.13627884e+01 -4.75606624e+01 | -3.58727118e+01 2.13627884e+01 -4.75606624e+01 5 4.11657115e+01 1.00266041e+01 -4.03626349e+01 | 4.11657115e+01 1.00266041e+01 -4.03626349e+01 6 3.58249222e+01 -9.64432797e+00 4.45343292e+01 | 3.58249222e+01 -9.64432797e+00 4.45343292e+01 7 -4.11179219e+01 -2.17450645e+01 4.33889680e+01 | -4.11179219e+01 -2.17450645e+01 4.33889680e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 16.511546536993517 2^p V(r_1,...,r_N) = 16.511546536993517 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 -2.49417213e+01 -3.50564376e+01 6.82913564e+00 | -2.49417213e+01 -3.50564376e+01 6.82913564e+00 1 3.86180646e+01 2.58839053e+01 1.21887812e+01 | 3.86180646e+01 2.58839053e+01 1.21887812e+01 2 9.64235522e+00 -8.49192243e+00 -2.18084743e+00 | 9.64235522e+00 -8.49192243e+00 -2.18084743e+00 3 -2.33186985e+01 1.76644548e+01 -1.68370694e+01 | -2.33186985e+01 1.76644548e+01 -1.68370694e+01 4 -2.49417213e+01 -3.50564376e+01 6.82913564e+00 | -2.49417213e+01 -3.50564376e+01 6.82913564e+00 5 3.86180646e+01 2.58839053e+01 1.21887812e+01 | 3.86180646e+01 2.58839053e+01 1.21887812e+01 6 9.64235522e+00 -8.49192243e+00 -2.18084743e+00 | 9.64235522e+00 -8.49192243e+00 -2.18084743e+00 7 -2.33186985e+01 1.76644548e+01 -1.68370694e+01 | -2.33186985e+01 1.76644548e+01 -1.68370694e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -38.64846219808474 2^p V(r_1,...,r_N) = -38.648462198084715 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 4.33197489e-02 -1.22298352e-01 -2.18606195e-01 | 4.33197489e-02 -1.22298352e-01 -2.18606195e-01 1 1.96763085e-01 1.69647908e-01 -8.93669071e-01 | 1.96763085e-01 1.69647908e-01 -8.93669071e-01 2 -1.13488143e+00 -5.67951722e-02 1.02988015e-01 | -1.13488143e+00 -5.67951722e-02 1.02988015e-01 3 8.94798593e-01 9.44561596e-03 1.00928725e+00 | 8.94798593e-01 9.44561596e-03 1.00928725e+00 4 4.33197489e-02 -1.22298352e-01 -2.18606195e-01 | 4.33197489e-02 -1.22298352e-01 -2.18606195e-01 5 1.96763085e-01 1.69647908e-01 -8.93669071e-01 | 1.96763085e-01 1.69647908e-01 -8.93669071e-01 6 -1.13488143e+00 -5.67951722e-02 1.02988015e-01 | -1.13488143e+00 -5.67951722e-02 1.02988015e-01 7 8.94798593e-01 9.44561596e-03 1.00928725e+00 | 8.94798593e-01 9.44561596e-03 1.00928725e+00 8 4.33197489e-02 -1.22298352e-01 -2.18606195e-01 | 4.33197489e-02 -1.22298352e-01 -2.18606195e-01 9 1.96763085e-01 1.69647908e-01 -8.93669071e-01 | 1.96763085e-01 1.69647908e-01 -8.93669071e-01 10 -1.13488143e+00 -5.67951722e-02 1.02988015e-01 | -1.13488143e+00 -5.67951722e-02 1.02988015e-01 11 8.94798593e-01 9.44561596e-03 1.00928725e+00 | 8.94798593e-01 9.44561596e-03 1.00928725e+00 12 4.33197489e-02 -1.22298352e-01 -2.18606195e-01 | 4.33197489e-02 -1.22298352e-01 -2.18606195e-01 13 1.96763085e-01 1.69647908e-01 -8.93669071e-01 | 1.96763085e-01 1.69647908e-01 -8.93669071e-01 14 -1.13488143e+00 -5.67951722e-02 1.02988015e-01 | -1.13488143e+00 -5.67951722e-02 1.02988015e-01 15 8.94798593e-01 9.44561596e-03 1.00928725e+00 | 8.94798593e-01 9.44561596e-03 1.00928725e+00 16 4.33197489e-02 -1.22298352e-01 -2.18606195e-01 | 4.33197489e-02 -1.22298352e-01 -2.18606195e-01 17 1.96763085e-01 1.69647908e-01 -8.93669071e-01 | 1.96763085e-01 1.69647908e-01 -8.93669071e-01 18 -1.13488143e+00 -5.67951722e-02 1.02988015e-01 | -1.13488143e+00 -5.67951722e-02 1.02988015e-01 19 8.94798593e-01 9.44561596e-03 1.00928725e+00 | 8.94798593e-01 9.44561596e-03 1.00928725e+00 20 4.33197489e-02 -1.22298352e-01 -2.18606195e-01 | 4.33197489e-02 -1.22298352e-01 -2.18606195e-01 21 1.96763085e-01 1.69647908e-01 -8.93669071e-01 | 1.96763085e-01 1.69647908e-01 -8.93669071e-01 22 -1.13488143e+00 -5.67951722e-02 1.02988015e-01 | -1.13488143e+00 -5.67951722e-02 1.02988015e-01 23 8.94798593e-01 9.44561596e-03 1.00928725e+00 | 8.94798593e-01 9.44561596e-03 1.00928725e+00 24 4.33197489e-02 -1.22298352e-01 -2.18606195e-01 | 4.33197489e-02 -1.22298352e-01 -2.18606195e-01 25 1.96763085e-01 1.69647908e-01 -8.93669071e-01 | 1.96763085e-01 1.69647908e-01 -8.93669071e-01 26 -1.13488143e+00 -5.67951722e-02 1.02988015e-01 | -1.13488143e+00 -5.67951722e-02 1.02988015e-01 27 8.94798593e-01 9.44561596e-03 1.00928725e+00 | 8.94798593e-01 9.44561596e-03 1.00928725e+00 28 4.33197489e-02 -1.22298352e-01 -2.18606195e-01 | 4.33197489e-02 -1.22298352e-01 -2.18606195e-01 29 1.96763085e-01 1.69647908e-01 -8.93669071e-01 | 1.96763085e-01 1.69647908e-01 -8.93669071e-01 30 -1.13488143e+00 -5.67951722e-02 1.02988015e-01 | -1.13488143e+00 -5.67951722e-02 1.02988015e-01 31 8.94798593e-01 9.44561596e-03 1.00928725e+00 | 8.94798593e-01 9.44561596e-03 1.00928725e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -19.922535846666992 2^p V(r_1,...,r_N) = -19.922535846666992 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 8.46474002e-01 8.41774279e-01 1.46766004e+00 | 8.46474002e-01 8.41774279e-01 1.46766004e+00 1 -5.43268124e-01 -7.39622577e-01 1.11831329e+00 | -5.43268124e-01 -7.39622577e-01 1.11831329e+00 2 -2.56184144e-01 6.94928148e-02 -1.37823725e+00 | -2.56184144e-01 6.94928148e-02 -1.37823725e+00 3 -4.70217330e-02 -1.71644517e-01 -1.20773608e+00 | -4.70217330e-02 -1.71644517e-01 -1.20773608e+00 4 8.46474002e-01 8.41774279e-01 1.46766004e+00 | 8.46474002e-01 8.41774279e-01 1.46766004e+00 5 -5.43268124e-01 -7.39622577e-01 1.11831329e+00 | -5.43268124e-01 -7.39622577e-01 1.11831329e+00 6 -2.56184144e-01 6.94928148e-02 -1.37823725e+00 | -2.56184144e-01 6.94928148e-02 -1.37823725e+00 7 -4.70217330e-02 -1.71644517e-01 -1.20773608e+00 | -4.70217330e-02 -1.71644517e-01 -1.20773608e+00 8 8.46474002e-01 8.41774279e-01 1.46766004e+00 | 8.46474002e-01 8.41774279e-01 1.46766004e+00 9 -5.43268124e-01 -7.39622577e-01 1.11831329e+00 | -5.43268124e-01 -7.39622577e-01 1.11831329e+00 10 -2.56184144e-01 6.94928148e-02 -1.37823725e+00 | -2.56184144e-01 6.94928148e-02 -1.37823725e+00 11 -4.70217330e-02 -1.71644517e-01 -1.20773608e+00 | -4.70217330e-02 -1.71644517e-01 -1.20773608e+00 12 8.46474002e-01 8.41774279e-01 1.46766004e+00 | 8.46474002e-01 8.41774279e-01 1.46766004e+00 13 -5.43268124e-01 -7.39622577e-01 1.11831329e+00 | -5.43268124e-01 -7.39622577e-01 1.11831329e+00 14 -2.56184144e-01 6.94928148e-02 -1.37823725e+00 | -2.56184144e-01 6.94928148e-02 -1.37823725e+00 15 -4.70217330e-02 -1.71644517e-01 -1.20773608e+00 | -4.70217330e-02 -1.71644517e-01 -1.20773608e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -21.34938763724743 2^p V(r_1,...,r_N) = -21.349387637247414 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 2.01492673e-01 1.42926050e+00 1.52345715e-01 | 2.01492673e-01 1.42926050e+00 1.52345715e-01 1 -2.98252725e-01 -1.68183820e+00 1.21591352e-01 | -2.98252725e-01 -1.68183820e+00 1.21591352e-01 2 -7.06872666e-03 1.25233952e+00 -1.73206746e-01 | -7.06872666e-03 1.25233952e+00 -1.73206746e-01 3 1.03828779e-01 -9.99761828e-01 -1.00730321e-01 | 1.03828779e-01 -9.99761828e-01 -1.00730321e-01 4 2.01492673e-01 1.42926050e+00 1.52345715e-01 | 2.01492673e-01 1.42926050e+00 1.52345715e-01 5 -2.98252725e-01 -1.68183820e+00 1.21591352e-01 | -2.98252725e-01 -1.68183820e+00 1.21591352e-01 6 -7.06872666e-03 1.25233952e+00 -1.73206746e-01 | -7.06872666e-03 1.25233952e+00 -1.73206746e-01 7 1.03828779e-01 -9.99761828e-01 -1.00730321e-01 | 1.03828779e-01 -9.99761828e-01 -1.00730321e-01 8 2.01492673e-01 1.42926050e+00 1.52345715e-01 | 2.01492673e-01 1.42926050e+00 1.52345715e-01 9 -2.98252725e-01 -1.68183820e+00 1.21591352e-01 | -2.98252725e-01 -1.68183820e+00 1.21591352e-01 10 -7.06872666e-03 1.25233952e+00 -1.73206746e-01 | -7.06872666e-03 1.25233952e+00 -1.73206746e-01 11 1.03828779e-01 -9.99761828e-01 -1.00730321e-01 | 1.03828779e-01 -9.99761828e-01 -1.00730321e-01 12 2.01492673e-01 1.42926050e+00 1.52345715e-01 | 2.01492673e-01 1.42926050e+00 1.52345715e-01 13 -2.98252725e-01 -1.68183820e+00 1.21591352e-01 | -2.98252725e-01 -1.68183820e+00 1.21591352e-01 14 -7.06872666e-03 1.25233952e+00 -1.73206746e-01 | -7.06872666e-03 1.25233952e+00 -1.73206746e-01 15 1.03828779e-01 -9.99761828e-01 -1.00730321e-01 | 1.03828779e-01 -9.99761828e-01 -1.00730321e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -12.11691700518117 2^p V(r_1,...,r_N) = -12.116917005181174 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 4.25892008e-01 2.04692720e+00 1.67214855e+00 | 4.25892008e-01 2.04692720e+00 1.67214855e+00 1 -4.49875841e-01 -1.93459017e+00 2.07738592e+00 | -4.49875841e-01 -1.93459017e+00 2.07738592e+00 2 -3.55290827e-01 1.57561249e+00 -1.86064439e+00 | -3.55290827e-01 1.57561249e+00 -1.86064439e+00 3 3.79274660e-01 -1.68794952e+00 -1.88889008e+00 | 3.79274660e-01 -1.68794952e+00 -1.88889008e+00 4 4.25892008e-01 2.04692720e+00 1.67214855e+00 | 4.25892008e-01 2.04692720e+00 1.67214855e+00 5 -4.49875841e-01 -1.93459017e+00 2.07738592e+00 | -4.49875841e-01 -1.93459017e+00 2.07738592e+00 6 -3.55290827e-01 1.57561249e+00 -1.86064439e+00 | -3.55290827e-01 1.57561249e+00 -1.86064439e+00 7 3.79274660e-01 -1.68794952e+00 -1.88889008e+00 | 3.79274660e-01 -1.68794952e+00 -1.88889008e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.63948650575253 2^p V(r_1,...,r_N) = -18.639486505752533 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 9.60470247e-01 -2.50284656e-01 4.05672458e-02 | 9.60470247e-01 -2.50284656e-01 4.05672458e-02 1 -6.83943021e-01 2.18439583e-01 -6.01480663e-02 | -6.83943021e-01 2.18439583e-01 -6.01480663e-02 2 -1.27250323e+00 -1.99032501e-01 -2.08366633e-01 | -1.27250323e+00 -1.99032501e-01 -2.08366633e-01 3 9.95976000e-01 2.30877574e-01 2.27947454e-01 | 9.95976000e-01 2.30877574e-01 2.27947454e-01 4 9.60470247e-01 -2.50284656e-01 4.05672458e-02 | 9.60470247e-01 -2.50284656e-01 4.05672458e-02 5 -6.83943021e-01 2.18439583e-01 -6.01480663e-02 | -6.83943021e-01 2.18439583e-01 -6.01480663e-02 6 -1.27250323e+00 -1.99032501e-01 -2.08366633e-01 | -1.27250323e+00 -1.99032501e-01 -2.08366633e-01 7 9.95976000e-01 2.30877574e-01 2.27947454e-01 | 9.95976000e-01 2.30877574e-01 2.27947454e-01 8 9.60470247e-01 -2.50284656e-01 4.05672458e-02 | 9.60470247e-01 -2.50284656e-01 4.05672458e-02 9 -6.83943021e-01 2.18439583e-01 -6.01480663e-02 | -6.83943021e-01 2.18439583e-01 -6.01480663e-02 10 -1.27250323e+00 -1.99032501e-01 -2.08366633e-01 | -1.27250323e+00 -1.99032501e-01 -2.08366633e-01 11 9.95976000e-01 2.30877574e-01 2.27947454e-01 | 9.95976000e-01 2.30877574e-01 2.27947454e-01 12 9.60470247e-01 -2.50284656e-01 4.05672458e-02 | 9.60470247e-01 -2.50284656e-01 4.05672458e-02 13 -6.83943021e-01 2.18439583e-01 -6.01480663e-02 | -6.83943021e-01 2.18439583e-01 -6.01480663e-02 14 -1.27250323e+00 -1.99032501e-01 -2.08366633e-01 | -1.27250323e+00 -1.99032501e-01 -2.08366633e-01 15 9.95976000e-01 2.30877574e-01 2.27947454e-01 | 9.95976000e-01 2.30877574e-01 2.27947454e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.190054270746213 2^p V(r_1,...,r_N) = -9.190054270746208 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 1.91719167e+00 4.09682194e-01 1.59783695e+00 | 1.91719167e+00 4.09682194e-01 1.59783695e+00 1 -1.49685691e+00 -4.66546983e-01 1.83138922e+00 | -1.49685691e+00 -4.66546983e-01 1.83138922e+00 2 -1.84593330e+00 5.90595861e-01 -1.44863308e+00 | -1.84593330e+00 5.90595861e-01 -1.44863308e+00 3 1.42559854e+00 -5.33731071e-01 -1.98059310e+00 | 1.42559854e+00 -5.33731071e-01 -1.98059310e+00 4 1.91719167e+00 4.09682194e-01 1.59783695e+00 | 1.91719167e+00 4.09682194e-01 1.59783695e+00 5 -1.49685691e+00 -4.66546983e-01 1.83138922e+00 | -1.49685691e+00 -4.66546983e-01 1.83138922e+00 6 -1.84593330e+00 5.90595861e-01 -1.44863308e+00 | -1.84593330e+00 5.90595861e-01 -1.44863308e+00 7 1.42559854e+00 -5.33731071e-01 -1.98059310e+00 | 1.42559854e+00 -5.33731071e-01 -1.98059310e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.393822088559073 2^p V(r_1,...,r_N) = -11.393822088559073 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 1.72073314e+00 1.29298207e+00 2.42190502e-01 | 1.72073314e+00 1.29298207e+00 2.42190502e-01 1 -2.40871223e+00 -1.51166987e+00 1.76178140e-01 | -2.40871223e+00 -1.51166987e+00 1.76178140e-01 2 -1.22052286e+00 2.02756699e+00 -2.77939433e-01 | -1.22052286e+00 2.02756699e+00 -2.77939433e-01 3 1.90850194e+00 -1.80887919e+00 -1.40429209e-01 | 1.90850194e+00 -1.80887919e+00 -1.40429209e-01 4 1.72073314e+00 1.29298207e+00 2.42190502e-01 | 1.72073314e+00 1.29298207e+00 2.42190502e-01 5 -2.40871223e+00 -1.51166987e+00 1.76178140e-01 | -2.40871223e+00 -1.51166987e+00 1.76178140e-01 6 -1.22052286e+00 2.02756699e+00 -2.77939433e-01 | -1.22052286e+00 2.02756699e+00 -2.77939433e-01 7 1.90850194e+00 -1.80887919e+00 -1.40429209e-01 | 1.90850194e+00 -1.80887919e+00 -1.40429209e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B C N, PBC = TTT (Configuration in file "config-BCN-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)) = 144.5698840446988 2^p V(r_1,...,r_N) = 144.56988404469845 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 -1.19587630e-01 2.22921434e+01 -4.05164486e+00 | -1.19587630e-01 2.22921434e+01 -4.05164486e+00 1 3.16050827e+01 -1.70363812e+01 2.51072219e+01 | 3.16050827e+01 -1.70363812e+01 2.51072219e+01 2 -6.94244798e+00 1.91707781e+01 3.76478673e+00 | -6.94244798e+00 1.91707781e+01 3.76478673e+00 3 -2.45430470e+01 -2.44265403e+01 -2.48203638e+01 | -2.45430470e+01 -2.44265403e+01 -2.48203638e+01 4 -1.19587630e-01 2.22921434e+01 -4.05164486e+00 | -1.19587630e-01 2.22921434e+01 -4.05164486e+00 5 3.16050827e+01 -1.70363812e+01 2.51072219e+01 | 3.16050827e+01 -1.70363812e+01 2.51072219e+01 6 -6.94244798e+00 1.91707781e+01 3.76478673e+00 | -6.94244798e+00 1.91707781e+01 3.76478673e+00 7 -2.45430470e+01 -2.44265403e+01 -2.48203638e+01 | -2.45430470e+01 -2.44265403e+01 -2.48203638e+01 8 -1.19587630e-01 2.22921434e+01 -4.05164486e+00 | -1.19587630e-01 2.22921434e+01 -4.05164486e+00 9 3.16050827e+01 -1.70363812e+01 2.51072219e+01 | 3.16050827e+01 -1.70363812e+01 2.51072219e+01 10 -6.94244798e+00 1.91707781e+01 3.76478673e+00 | -6.94244798e+00 1.91707781e+01 3.76478673e+00 11 -2.45430470e+01 -2.44265403e+01 -2.48203638e+01 | -2.45430470e+01 -2.44265403e+01 -2.48203638e+01 12 -1.19587630e-01 2.22921434e+01 -4.05164486e+00 | -1.19587630e-01 2.22921434e+01 -4.05164486e+00 13 3.16050827e+01 -1.70363812e+01 2.51072219e+01 | 3.16050827e+01 -1.70363812e+01 2.51072219e+01 14 -6.94244798e+00 1.91707781e+01 3.76478673e+00 | -6.94244798e+00 1.91707781e+01 3.76478673e+00 15 -2.45430470e+01 -2.44265403e+01 -2.48203638e+01 | -2.45430470e+01 -2.44265403e+01 -2.48203638e+01 16 -1.19587630e-01 2.22921434e+01 -4.05164486e+00 | -1.19587630e-01 2.22921434e+01 -4.05164486e+00 17 3.16050827e+01 -1.70363812e+01 2.51072219e+01 | 3.16050827e+01 -1.70363812e+01 2.51072219e+01 18 -6.94244798e+00 1.91707781e+01 3.76478673e+00 | -6.94244798e+00 1.91707781e+01 3.76478673e+00 19 -2.45430470e+01 -2.44265403e+01 -2.48203638e+01 | -2.45430470e+01 -2.44265403e+01 -2.48203638e+01 20 -1.19587630e-01 2.22921434e+01 -4.05164486e+00 | -1.19587630e-01 2.22921434e+01 -4.05164486e+00 21 3.16050827e+01 -1.70363812e+01 2.51072219e+01 | 3.16050827e+01 -1.70363812e+01 2.51072219e+01 22 -6.94244798e+00 1.91707781e+01 3.76478673e+00 | -6.94244798e+00 1.91707781e+01 3.76478673e+00 23 -2.45430470e+01 -2.44265403e+01 -2.48203638e+01 | -2.45430470e+01 -2.44265403e+01 -2.48203638e+01 24 -1.19587630e-01 2.22921434e+01 -4.05164486e+00 | -1.19587630e-01 2.22921434e+01 -4.05164486e+00 25 3.16050827e+01 -1.70363812e+01 2.51072219e+01 | 3.16050827e+01 -1.70363812e+01 2.51072219e+01 26 -6.94244798e+00 1.91707781e+01 3.76478673e+00 | -6.94244798e+00 1.91707781e+01 3.76478673e+00 27 -2.45430470e+01 -2.44265403e+01 -2.48203638e+01 | -2.45430470e+01 -2.44265403e+01 -2.48203638e+01 28 -1.19587630e-01 2.22921434e+01 -4.05164486e+00 | -1.19587630e-01 2.22921434e+01 -4.05164486e+00 29 3.16050827e+01 -1.70363812e+01 2.51072219e+01 | 3.16050827e+01 -1.70363812e+01 2.51072219e+01 30 -6.94244798e+00 1.91707781e+01 3.76478673e+00 | -6.94244798e+00 1.91707781e+01 3.76478673e+00 31 -2.45430470e+01 -2.44265403e+01 -2.48203638e+01 | -2.45430470e+01 -2.44265403e+01 -2.48203638e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B C N, PBC = TTF (Configuration in file "config-BCN-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)) = 30.87775374556594 2^p V(r_1,...,r_N) = 30.87775374556594 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 -2.57825221e+01 -2.51786872e+01 -2.93761885e+01 | -2.57825221e+01 -2.51786872e+01 -2.93761885e+01 1 1.80961102e+01 4.77372192e+01 -2.11009742e+01 | 1.80961102e+01 4.77372192e+01 -2.11009742e+01 2 1.30337317e+01 -2.86385520e+01 3.83959544e+01 | 1.30337317e+01 -2.86385520e+01 3.83959544e+01 3 -5.34731983e+00 6.08002004e+00 1.20812083e+01 | -5.34731983e+00 6.08002004e+00 1.20812083e+01 4 -2.57825221e+01 -2.51786872e+01 -2.93761885e+01 | -2.57825221e+01 -2.51786872e+01 -2.93761885e+01 5 1.80961102e+01 4.77372192e+01 -2.11009742e+01 | 1.80961102e+01 4.77372192e+01 -2.11009742e+01 6 1.30337317e+01 -2.86385520e+01 3.83959544e+01 | 1.30337317e+01 -2.86385520e+01 3.83959544e+01 7 -5.34731983e+00 6.08002004e+00 1.20812083e+01 | -5.34731983e+00 6.08002004e+00 1.20812083e+01 8 -2.57825221e+01 -2.51786872e+01 -2.93761885e+01 | -2.57825221e+01 -2.51786872e+01 -2.93761885e+01 9 1.80961102e+01 4.77372192e+01 -2.11009742e+01 | 1.80961102e+01 4.77372192e+01 -2.11009742e+01 10 1.30337317e+01 -2.86385520e+01 3.83959544e+01 | 1.30337317e+01 -2.86385520e+01 3.83959544e+01 11 -5.34731983e+00 6.08002004e+00 1.20812083e+01 | -5.34731983e+00 6.08002004e+00 1.20812083e+01 12 -2.57825221e+01 -2.51786872e+01 -2.93761885e+01 | -2.57825221e+01 -2.51786872e+01 -2.93761885e+01 13 1.80961102e+01 4.77372192e+01 -2.11009742e+01 | 1.80961102e+01 4.77372192e+01 -2.11009742e+01 14 1.30337317e+01 -2.86385520e+01 3.83959544e+01 | 1.30337317e+01 -2.86385520e+01 3.83959544e+01 15 -5.34731983e+00 6.08002004e+00 1.20812083e+01 | -5.34731983e+00 6.08002004e+00 1.20812083e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B C N, PBC = TFT (Configuration in file "config-BCN-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)) = 15.827015906156696 2^p V(r_1,...,r_N) = 15.827015906156738 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 -2.39759533e+01 -9.96691685e+00 -3.31952584e+01 | -2.39759533e+01 -9.96691685e+00 -3.31952584e+01 1 -9.94712063e+00 1.81896241e+01 -1.51843184e+01 | -9.94712063e+00 1.81896241e+01 -1.51843184e+01 2 1.92754827e+01 -2.34558960e+01 3.67395555e+01 | 1.92754827e+01 -2.34558960e+01 3.67395555e+01 3 1.46475912e+01 1.52331888e+01 1.16400213e+01 | 1.46475912e+01 1.52331888e+01 1.16400213e+01 4 -2.39759533e+01 -9.96691685e+00 -3.31952584e+01 | -2.39759533e+01 -9.96691685e+00 -3.31952584e+01 5 -9.94712063e+00 1.81896241e+01 -1.51843184e+01 | -9.94712063e+00 1.81896241e+01 -1.51843184e+01 6 1.92754827e+01 -2.34558960e+01 3.67395555e+01 | 1.92754827e+01 -2.34558960e+01 3.67395555e+01 7 1.46475912e+01 1.52331888e+01 1.16400213e+01 | 1.46475912e+01 1.52331888e+01 1.16400213e+01 8 -2.39759533e+01 -9.96691685e+00 -3.31952584e+01 | -2.39759533e+01 -9.96691685e+00 -3.31952584e+01 9 -9.94712063e+00 1.81896241e+01 -1.51843184e+01 | -9.94712063e+00 1.81896241e+01 -1.51843184e+01 10 1.92754827e+01 -2.34558960e+01 3.67395555e+01 | 1.92754827e+01 -2.34558960e+01 3.67395555e+01 11 1.46475912e+01 1.52331888e+01 1.16400213e+01 | 1.46475912e+01 1.52331888e+01 1.16400213e+01 12 -2.39759533e+01 -9.96691685e+00 -3.31952584e+01 | -2.39759533e+01 -9.96691685e+00 -3.31952584e+01 13 -9.94712063e+00 1.81896241e+01 -1.51843184e+01 | -9.94712063e+00 1.81896241e+01 -1.51843184e+01 14 1.92754827e+01 -2.34558960e+01 3.67395555e+01 | 1.92754827e+01 -2.34558960e+01 3.67395555e+01 15 1.46475912e+01 1.52331888e+01 1.16400213e+01 | 1.46475912e+01 1.52331888e+01 1.16400213e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B C N, PBC = TFF (Configuration in file "config-BCN-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25.29304537196105 2^p V(r_1,...,r_N) = 25.29304537196105 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 -3.89968844e+01 -4.69125979e+01 -1.51685333e+01 | -3.89968844e+01 -4.69125979e+01 -1.51685333e+01 1 2.41551342e+01 4.39643292e+01 -3.91398045e+01 | 2.41551342e+01 4.39643292e+01 -3.91398045e+01 2 1.85540836e+01 -2.88559194e+01 3.76039074e+01 | 1.85540836e+01 -2.88559194e+01 3.76039074e+01 3 -3.71233342e+00 3.18041881e+01 1.67044305e+01 | -3.71233342e+00 3.18041881e+01 1.67044305e+01 4 -3.89968844e+01 -4.69125979e+01 -1.51685333e+01 | -3.89968844e+01 -4.69125979e+01 -1.51685333e+01 5 2.41551342e+01 4.39643292e+01 -3.91398045e+01 | 2.41551342e+01 4.39643292e+01 -3.91398045e+01 6 1.85540836e+01 -2.88559194e+01 3.76039074e+01 | 1.85540836e+01 -2.88559194e+01 3.76039074e+01 7 -3.71233342e+00 3.18041881e+01 1.67044305e+01 | -3.71233342e+00 3.18041881e+01 1.67044305e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B C N, PBC = FTT (Configuration in file "config-BCN-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)) = 4.001670301110436 2^p V(r_1,...,r_N) = 4.0016703011104156 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 -2.45541073e+01 -1.56243235e+01 -6.02700897e+00 | -2.45541073e+01 -1.56243235e+01 -6.02700897e+00 1 2.70727361e+01 1.67376367e+01 -2.71149206e+01 | 2.70727361e+01 1.67376367e+01 -2.71149206e+01 2 1.18446323e+01 -1.31433452e+01 2.00825418e+01 | 1.18446323e+01 -1.31433452e+01 2.00825418e+01 3 -1.43632611e+01 1.20300321e+01 1.30593878e+01 | -1.43632611e+01 1.20300321e+01 1.30593878e+01 4 -2.45541073e+01 -1.56243235e+01 -6.02700897e+00 | -2.45541073e+01 -1.56243235e+01 -6.02700897e+00 5 2.70727361e+01 1.67376367e+01 -2.71149206e+01 | 2.70727361e+01 1.67376367e+01 -2.71149206e+01 6 1.18446323e+01 -1.31433452e+01 2.00825418e+01 | 1.18446323e+01 -1.31433452e+01 2.00825418e+01 7 -1.43632611e+01 1.20300321e+01 1.30593878e+01 | -1.43632611e+01 1.20300321e+01 1.30593878e+01 8 -2.45541073e+01 -1.56243235e+01 -6.02700897e+00 | -2.45541073e+01 -1.56243235e+01 -6.02700897e+00 9 2.70727361e+01 1.67376367e+01 -2.71149206e+01 | 2.70727361e+01 1.67376367e+01 -2.71149206e+01 10 1.18446323e+01 -1.31433452e+01 2.00825418e+01 | 1.18446323e+01 -1.31433452e+01 2.00825418e+01 11 -1.43632611e+01 1.20300321e+01 1.30593878e+01 | -1.43632611e+01 1.20300321e+01 1.30593878e+01 12 -2.45541073e+01 -1.56243235e+01 -6.02700897e+00 | -2.45541073e+01 -1.56243235e+01 -6.02700897e+00 13 2.70727361e+01 1.67376367e+01 -2.71149206e+01 | 2.70727361e+01 1.67376367e+01 -2.71149206e+01 14 1.18446323e+01 -1.31433452e+01 2.00825418e+01 | 1.18446323e+01 -1.31433452e+01 2.00825418e+01 15 -1.43632611e+01 1.20300321e+01 1.30593878e+01 | -1.43632611e+01 1.20300321e+01 1.30593878e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B C N, PBC = FTF (Configuration in file "config-BCN-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)) = 61.689185588005344 2^p V(r_1,...,r_N) = 61.689185588005316 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 -6.42145783e+01 -9.01931840e+00 -6.96552913e+01 | -6.42145783e+01 -9.01931840e+00 -6.96552913e+01 1 5.00186177e+01 2.80127540e+01 -3.57221625e+01 | 5.00186177e+01 2.80127540e+01 -3.57221625e+01 2 7.44232454e+01 -3.90329028e+01 8.64387879e+01 | 7.44232454e+01 -3.90329028e+01 8.64387879e+01 3 -6.02272849e+01 2.00394673e+01 1.89386658e+01 | -6.02272849e+01 2.00394673e+01 1.89386658e+01 4 -6.42145783e+01 -9.01931840e+00 -6.96552913e+01 | -6.42145783e+01 -9.01931840e+00 -6.96552913e+01 5 5.00186177e+01 2.80127540e+01 -3.57221625e+01 | 5.00186177e+01 2.80127540e+01 -3.57221625e+01 6 7.44232454e+01 -3.90329028e+01 8.64387879e+01 | 7.44232454e+01 -3.90329028e+01 8.64387879e+01 7 -6.02272849e+01 2.00394673e+01 1.89386658e+01 | -6.02272849e+01 2.00394673e+01 1.89386658e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B C N, PBC = FFT (Configuration in file "config-BCN-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.1715483772229596 2^p V(r_1,...,r_N) = -1.1715483772229405 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 -3.55123053e+00 -9.23458815e+00 3.84930159e+00 | -3.55123053e+00 -9.23458815e+00 3.84930159e+00 1 2.43804552e+01 2.12104984e+00 -2.25058398e+01 | 2.43804552e+01 2.12104984e+00 -2.25058398e+01 2 1.14982316e+01 -1.05168311e+01 -4.41106942e+00 | 1.14982316e+01 -1.05168311e+01 -4.41106942e+00 3 -3.23274563e+01 1.76303694e+01 2.30676076e+01 | -3.23274563e+01 1.76303694e+01 2.30676076e+01 4 -3.55123053e+00 -9.23458815e+00 3.84930159e+00 | -3.55123053e+00 -9.23458815e+00 3.84930159e+00 5 2.43804552e+01 2.12104984e+00 -2.25058398e+01 | 2.43804552e+01 2.12104984e+00 -2.25058398e+01 6 1.14982316e+01 -1.05168311e+01 -4.41106942e+00 | 1.14982316e+01 -1.05168311e+01 -4.41106942e+00 7 -3.23274563e+01 1.76303694e+01 2.30676076e+01 | -3.23274563e+01 1.76303694e+01 2.30676076e+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.