!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 Supported species : Cr Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-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)) = 44.644430585832275 2^p V(r_1,...,r_N) = 44.64443058583232 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 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 | 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 1 -1.91287996e+01 1.01762431e+01 3.18284044e+00 | -1.91287996e+01 1.01762431e+01 3.18284044e+00 2 -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 | -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 3 1.15050705e+01 7.29624673e+00 6.77307322e+00 | 1.15050705e+01 7.29624673e+00 6.77307322e+00 4 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 | 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 5 -1.91287996e+01 1.01762431e+01 3.18284044e+00 | -1.91287996e+01 1.01762431e+01 3.18284044e+00 6 -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 | -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 7 1.15050705e+01 7.29624673e+00 6.77307322e+00 | 1.15050705e+01 7.29624673e+00 6.77307322e+00 8 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 | 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 9 -1.91287996e+01 1.01762431e+01 3.18284044e+00 | -1.91287996e+01 1.01762431e+01 3.18284044e+00 10 -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 | -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 11 1.15050705e+01 7.29624673e+00 6.77307322e+00 | 1.15050705e+01 7.29624673e+00 6.77307322e+00 12 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 | 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 13 -1.91287996e+01 1.01762431e+01 3.18284044e+00 | -1.91287996e+01 1.01762431e+01 3.18284044e+00 14 -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 | -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 15 1.15050705e+01 7.29624673e+00 6.77307322e+00 | 1.15050705e+01 7.29624673e+00 6.77307322e+00 16 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 | 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 17 -1.91287996e+01 1.01762431e+01 3.18284044e+00 | -1.91287996e+01 1.01762431e+01 3.18284044e+00 18 -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 | -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 19 1.15050705e+01 7.29624673e+00 6.77307322e+00 | 1.15050705e+01 7.29624673e+00 6.77307322e+00 20 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 | 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 21 -1.91287996e+01 1.01762431e+01 3.18284044e+00 | -1.91287996e+01 1.01762431e+01 3.18284044e+00 22 -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 | -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 23 1.15050705e+01 7.29624673e+00 6.77307322e+00 | 1.15050705e+01 7.29624673e+00 6.77307322e+00 24 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 | 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 25 -1.91287996e+01 1.01762431e+01 3.18284044e+00 | -1.91287996e+01 1.01762431e+01 3.18284044e+00 26 -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 | -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 27 1.15050705e+01 7.29624673e+00 6.77307322e+00 | 1.15050705e+01 7.29624673e+00 6.77307322e+00 28 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 | 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 29 -1.91287996e+01 1.01762431e+01 3.18284044e+00 | -1.91287996e+01 1.01762431e+01 3.18284044e+00 30 -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 | -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 31 1.15050705e+01 7.29624673e+00 6.77307322e+00 | 1.15050705e+01 7.29624673e+00 6.77307322e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-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)) = 5.464471116911582 2^p V(r_1,...,r_N) = 5.464471116911574 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 -8.89163080e+00 -1.02503999e+01 -9.63444430e+00 | -8.89163080e+00 -1.02503999e+01 -9.63444430e+00 1 1.28031985e+01 1.25430047e+01 -1.44057950e+01 | 1.28031985e+01 1.25430047e+01 -1.44057950e+01 2 4.90225265e+00 -2.11003256e+00 1.13330542e+01 | 4.90225265e+00 -2.11003256e+00 1.13330542e+01 3 -8.81382032e+00 -1.82572266e-01 1.27071851e+01 | -8.81382032e+00 -1.82572266e-01 1.27071851e+01 4 -8.89163080e+00 -1.02503999e+01 -9.63444430e+00 | -8.89163080e+00 -1.02503999e+01 -9.63444430e+00 5 1.28031985e+01 1.25430047e+01 -1.44057950e+01 | 1.28031985e+01 1.25430047e+01 -1.44057950e+01 6 4.90225265e+00 -2.11003256e+00 1.13330542e+01 | 4.90225265e+00 -2.11003256e+00 1.13330542e+01 7 -8.81382032e+00 -1.82572266e-01 1.27071851e+01 | -8.81382032e+00 -1.82572266e-01 1.27071851e+01 8 -8.89163080e+00 -1.02503999e+01 -9.63444430e+00 | -8.89163080e+00 -1.02503999e+01 -9.63444430e+00 9 1.28031985e+01 1.25430047e+01 -1.44057950e+01 | 1.28031985e+01 1.25430047e+01 -1.44057950e+01 10 4.90225265e+00 -2.11003256e+00 1.13330542e+01 | 4.90225265e+00 -2.11003256e+00 1.13330542e+01 11 -8.81382032e+00 -1.82572266e-01 1.27071851e+01 | -8.81382032e+00 -1.82572266e-01 1.27071851e+01 12 -8.89163080e+00 -1.02503999e+01 -9.63444430e+00 | -8.89163080e+00 -1.02503999e+01 -9.63444430e+00 13 1.28031985e+01 1.25430047e+01 -1.44057950e+01 | 1.28031985e+01 1.25430047e+01 -1.44057950e+01 14 4.90225265e+00 -2.11003256e+00 1.13330542e+01 | 4.90225265e+00 -2.11003256e+00 1.13330542e+01 15 -8.81382032e+00 -1.82572266e-01 1.27071851e+01 | -8.81382032e+00 -1.82572266e-01 1.27071851e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-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)) = 37.542156430471266 2^p V(r_1,...,r_N) = 37.54215643047126 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 -1.72303447e+01 -1.49845052e+01 1.00928114e+01 | -1.72303447e+01 -1.49845052e+01 1.00928114e+01 1 1.74807322e+01 1.85121377e+01 1.26327909e+01 | 1.74807322e+01 1.85121377e+01 1.26327909e+01 2 1.84982546e+01 -2.28716307e+01 -1.45979232e+01 | 1.84982546e+01 -2.28716307e+01 -1.45979232e+01 3 -1.87486422e+01 1.93439981e+01 -8.12767907e+00 | -1.87486422e+01 1.93439981e+01 -8.12767907e+00 4 -1.72303447e+01 -1.49845052e+01 1.00928114e+01 | -1.72303447e+01 -1.49845052e+01 1.00928114e+01 5 1.74807322e+01 1.85121377e+01 1.26327909e+01 | 1.74807322e+01 1.85121377e+01 1.26327909e+01 6 1.84982546e+01 -2.28716307e+01 -1.45979232e+01 | 1.84982546e+01 -2.28716307e+01 -1.45979232e+01 7 -1.87486422e+01 1.93439981e+01 -8.12767907e+00 | -1.87486422e+01 1.93439981e+01 -8.12767907e+00 8 -1.72303447e+01 -1.49845052e+01 1.00928114e+01 | -1.72303447e+01 -1.49845052e+01 1.00928114e+01 9 1.74807322e+01 1.85121377e+01 1.26327909e+01 | 1.74807322e+01 1.85121377e+01 1.26327909e+01 10 1.84982546e+01 -2.28716307e+01 -1.45979232e+01 | 1.84982546e+01 -2.28716307e+01 -1.45979232e+01 11 -1.87486422e+01 1.93439981e+01 -8.12767907e+00 | -1.87486422e+01 1.93439981e+01 -8.12767907e+00 12 -1.72303447e+01 -1.49845052e+01 1.00928114e+01 | -1.72303447e+01 -1.49845052e+01 1.00928114e+01 13 1.74807322e+01 1.85121377e+01 1.26327909e+01 | 1.74807322e+01 1.85121377e+01 1.26327909e+01 14 1.84982546e+01 -2.28716307e+01 -1.45979232e+01 | 1.84982546e+01 -2.28716307e+01 -1.45979232e+01 15 -1.87486422e+01 1.93439981e+01 -8.12767907e+00 | -1.87486422e+01 1.93439981e+01 -8.12767907e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-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)) = -5.776412218504999 2^p V(r_1,...,r_N) = -5.776412218504989 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 -7.61193229e+00 -1.10545822e+01 -4.38269312e+00 | -7.61193229e+00 -1.10545822e+01 -4.38269312e+00 1 8.24460411e+00 1.15165606e+01 -5.79179476e+00 | 8.24460411e+00 1.15165606e+01 -5.79179476e+00 2 4.17939681e+00 -7.55771976e+00 5.13730620e+00 | 4.17939681e+00 -7.55771976e+00 5.13730620e+00 3 -4.81206862e+00 7.09574137e+00 5.03718168e+00 | -4.81206862e+00 7.09574137e+00 5.03718168e+00 4 -7.61193229e+00 -1.10545822e+01 -4.38269312e+00 | -7.61193229e+00 -1.10545822e+01 -4.38269312e+00 5 8.24460411e+00 1.15165606e+01 -5.79179476e+00 | 8.24460411e+00 1.15165606e+01 -5.79179476e+00 6 4.17939681e+00 -7.55771976e+00 5.13730620e+00 | 4.17939681e+00 -7.55771976e+00 5.13730620e+00 7 -4.81206862e+00 7.09574137e+00 5.03718168e+00 | -4.81206862e+00 7.09574137e+00 5.03718168e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-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)) = 32.6746721048274 2^p V(r_1,...,r_N) = 32.67467210482739 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 -1.67332205e+01 -7.76505050e+00 1.77575229e+01 | -1.67332205e+01 -7.76505050e+00 1.77575229e+01 1 1.33200349e+01 -1.12000450e+01 4.37832318e+00 | 1.33200349e+01 -1.12000450e+01 4.37832318e+00 2 1.68515468e+01 8.40699345e+00 -5.45613310e+00 | 1.68515468e+01 8.40699345e+00 -5.45613310e+00 3 -1.34383611e+01 1.05581020e+01 -1.66797130e+01 | -1.34383611e+01 1.05581020e+01 -1.66797130e+01 4 -1.67332205e+01 -7.76505050e+00 1.77575229e+01 | -1.67332205e+01 -7.76505050e+00 1.77575229e+01 5 1.33200349e+01 -1.12000450e+01 4.37832318e+00 | 1.33200349e+01 -1.12000450e+01 4.37832318e+00 6 1.68515468e+01 8.40699345e+00 -5.45613310e+00 | 1.68515468e+01 8.40699345e+00 -5.45613310e+00 7 -1.34383611e+01 1.05581020e+01 -1.66797130e+01 | -1.34383611e+01 1.05581020e+01 -1.66797130e+01 8 -1.67332205e+01 -7.76505050e+00 1.77575229e+01 | -1.67332205e+01 -7.76505050e+00 1.77575229e+01 9 1.33200349e+01 -1.12000450e+01 4.37832318e+00 | 1.33200349e+01 -1.12000450e+01 4.37832318e+00 10 1.68515468e+01 8.40699345e+00 -5.45613310e+00 | 1.68515468e+01 8.40699345e+00 -5.45613310e+00 11 -1.34383611e+01 1.05581020e+01 -1.66797130e+01 | -1.34383611e+01 1.05581020e+01 -1.66797130e+01 12 -1.67332205e+01 -7.76505050e+00 1.77575229e+01 | -1.67332205e+01 -7.76505050e+00 1.77575229e+01 13 1.33200349e+01 -1.12000450e+01 4.37832318e+00 | 1.33200349e+01 -1.12000450e+01 4.37832318e+00 14 1.68515468e+01 8.40699345e+00 -5.45613310e+00 | 1.68515468e+01 8.40699345e+00 -5.45613310e+00 15 -1.34383611e+01 1.05581020e+01 -1.66797130e+01 | -1.34383611e+01 1.05581020e+01 -1.66797130e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-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)) = 19.768236845544457 2^p V(r_1,...,r_N) = 19.768236845544454 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 -1.52246579e+01 -9.36692854e+00 -2.15387664e+01 | -1.52246579e+01 -9.36692854e+00 -2.15387664e+01 1 1.48320063e+01 1.16914210e-01 -1.74833069e+01 | 1.48320063e+01 1.16914210e-01 -1.74833069e+01 2 1.75320512e+01 -3.31488332e+00 1.92673595e+01 | 1.75320512e+01 -3.31488332e+00 1.92673595e+01 3 -1.71393996e+01 1.25648976e+01 1.97547137e+01 | -1.71393996e+01 1.25648976e+01 1.97547137e+01 4 -1.52246579e+01 -9.36692854e+00 -2.15387664e+01 | -1.52246579e+01 -9.36692854e+00 -2.15387664e+01 5 1.48320063e+01 1.16914210e-01 -1.74833069e+01 | 1.48320063e+01 1.16914210e-01 -1.74833069e+01 6 1.75320512e+01 -3.31488332e+00 1.92673595e+01 | 1.75320512e+01 -3.31488332e+00 1.92673595e+01 7 -1.71393996e+01 1.25648976e+01 1.97547137e+01 | -1.71393996e+01 1.25648976e+01 1.97547137e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-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)) = 32.98421936919538 2^p V(r_1,...,r_N) = 32.98421936919537 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 -1.63012088e+01 -2.01058869e+01 8.98149671e+00 | -1.63012088e+01 -2.01058869e+01 8.98149671e+00 1 1.63544292e+01 1.77500773e+01 5.24726090e+00 | 1.63544292e+01 1.77500773e+01 5.24726090e+00 2 2.76836532e+01 -2.55164032e+01 -6.10785587e+00 | 2.76836532e+01 -2.55164032e+01 -6.10785587e+00 3 -2.77368736e+01 2.78722128e+01 -8.12090174e+00 | -2.77368736e+01 2.78722128e+01 -8.12090174e+00 4 -1.63012088e+01 -2.01058869e+01 8.98149671e+00 | -1.63012088e+01 -2.01058869e+01 8.98149671e+00 5 1.63544292e+01 1.77500773e+01 5.24726090e+00 | 1.63544292e+01 1.77500773e+01 5.24726090e+00 6 2.76836532e+01 -2.55164032e+01 -6.10785587e+00 | 2.76836532e+01 -2.55164032e+01 -6.10785587e+00 7 -2.77368736e+01 2.78722128e+01 -8.12090174e+00 | -2.77368736e+01 2.78722128e+01 -8.12090174e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-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)) = -1.9782422078148272 2^p V(r_1,...,r_N) = -1.9782422078147368 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 3.67033092e+00 -2.44410552e+01 2.97948152e+01 | 3.67033092e+00 -2.44410552e+01 2.97948152e+01 1 4.22893650e+00 4.76329137e+00 -4.79075756e+00 | 4.22893650e+00 4.76329137e+00 -4.79075756e+00 2 -7.49473146e+00 -7.98459497e+00 -4.92800146e+00 | -7.49473146e+00 -7.98459497e+00 -4.92800146e+00 3 -4.04535960e-01 2.76623588e+01 -2.00760562e+01 | -4.04535960e-01 2.76623588e+01 -2.00760562e+01 4 3.67033092e+00 -2.44410552e+01 2.97948152e+01 | 3.67033092e+00 -2.44410552e+01 2.97948152e+01 5 4.22893650e+00 4.76329137e+00 -4.79075756e+00 | 4.22893650e+00 4.76329137e+00 -4.79075756e+00 6 -7.49473146e+00 -7.98459497e+00 -4.92800146e+00 | -7.49473146e+00 -7.98459497e+00 -4.92800146e+00 7 -4.04535960e-01 2.76623588e+01 -2.00760562e+01 | -4.04535960e-01 2.76623588e+01 -2.00760562e+01 8 3.67033092e+00 -2.44410552e+01 2.97948152e+01 | 3.67033092e+00 -2.44410552e+01 2.97948152e+01 9 4.22893650e+00 4.76329137e+00 -4.79075756e+00 | 4.22893650e+00 4.76329137e+00 -4.79075756e+00 10 -7.49473146e+00 -7.98459497e+00 -4.92800146e+00 | -7.49473146e+00 -7.98459497e+00 -4.92800146e+00 11 -4.04535960e-01 2.76623588e+01 -2.00760562e+01 | -4.04535960e-01 2.76623588e+01 -2.00760562e+01 12 3.67033092e+00 -2.44410552e+01 2.97948152e+01 | 3.67033092e+00 -2.44410552e+01 2.97948152e+01 13 4.22893650e+00 4.76329137e+00 -4.79075756e+00 | 4.22893650e+00 4.76329137e+00 -4.79075756e+00 14 -7.49473146e+00 -7.98459497e+00 -4.92800146e+00 | -7.49473146e+00 -7.98459497e+00 -4.92800146e+00 15 -4.04535960e-01 2.76623588e+01 -2.00760562e+01 | -4.04535960e-01 2.76623588e+01 -2.00760562e+01 16 3.67033092e+00 -2.44410552e+01 2.97948152e+01 | 3.67033092e+00 -2.44410552e+01 2.97948152e+01 17 4.22893650e+00 4.76329137e+00 -4.79075756e+00 | 4.22893650e+00 4.76329137e+00 -4.79075756e+00 18 -7.49473146e+00 -7.98459497e+00 -4.92800146e+00 | -7.49473146e+00 -7.98459497e+00 -4.92800146e+00 19 -4.04535960e-01 2.76623588e+01 -2.00760562e+01 | -4.04535960e-01 2.76623588e+01 -2.00760562e+01 20 3.67033092e+00 -2.44410552e+01 2.97948152e+01 | 3.67033092e+00 -2.44410552e+01 2.97948152e+01 21 4.22893650e+00 4.76329137e+00 -4.79075756e+00 | 4.22893650e+00 4.76329137e+00 -4.79075756e+00 22 -7.49473146e+00 -7.98459497e+00 -4.92800146e+00 | -7.49473146e+00 -7.98459497e+00 -4.92800146e+00 23 -4.04535960e-01 2.76623588e+01 -2.00760562e+01 | -4.04535960e-01 2.76623588e+01 -2.00760562e+01 24 3.67033092e+00 -2.44410552e+01 2.97948152e+01 | 3.67033092e+00 -2.44410552e+01 2.97948152e+01 25 4.22893650e+00 4.76329137e+00 -4.79075756e+00 | 4.22893650e+00 4.76329137e+00 -4.79075756e+00 26 -7.49473146e+00 -7.98459497e+00 -4.92800146e+00 | -7.49473146e+00 -7.98459497e+00 -4.92800146e+00 27 -4.04535960e-01 2.76623588e+01 -2.00760562e+01 | -4.04535960e-01 2.76623588e+01 -2.00760562e+01 28 3.67033092e+00 -2.44410552e+01 2.97948152e+01 | 3.67033092e+00 -2.44410552e+01 2.97948152e+01 29 4.22893650e+00 4.76329137e+00 -4.79075756e+00 | 4.22893650e+00 4.76329137e+00 -4.79075756e+00 30 -7.49473146e+00 -7.98459497e+00 -4.92800146e+00 | -7.49473146e+00 -7.98459497e+00 -4.92800146e+00 31 -4.04535960e-01 2.76623588e+01 -2.00760562e+01 | -4.04535960e-01 2.76623588e+01 -2.00760562e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-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)) = -17.29378154834714 2^p V(r_1,...,r_N) = -17.29378154834706 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 -8.97178315e+00 -1.16864785e+01 -6.51333069e+00 | -8.97178315e+00 -1.16864785e+01 -6.51333069e+00 1 8.44775175e+00 9.28579868e+00 -7.23866691e+00 | 8.44775175e+00 9.28579868e+00 -7.23866691e+00 2 -8.25117531e+00 9.62752883e+00 6.72856657e+00 | -8.25117531e+00 9.62752883e+00 6.72856657e+00 3 8.77520671e+00 -7.22684904e+00 7.02343104e+00 | 8.77520671e+00 -7.22684904e+00 7.02343104e+00 4 -8.97178315e+00 -1.16864785e+01 -6.51333069e+00 | -8.97178315e+00 -1.16864785e+01 -6.51333069e+00 5 8.44775175e+00 9.28579868e+00 -7.23866691e+00 | 8.44775175e+00 9.28579868e+00 -7.23866691e+00 6 -8.25117531e+00 9.62752883e+00 6.72856657e+00 | -8.25117531e+00 9.62752883e+00 6.72856657e+00 7 8.77520671e+00 -7.22684904e+00 7.02343104e+00 | 8.77520671e+00 -7.22684904e+00 7.02343104e+00 8 -8.97178315e+00 -1.16864785e+01 -6.51333069e+00 | -8.97178315e+00 -1.16864785e+01 -6.51333069e+00 9 8.44775175e+00 9.28579868e+00 -7.23866691e+00 | 8.44775175e+00 9.28579868e+00 -7.23866691e+00 10 -8.25117531e+00 9.62752883e+00 6.72856657e+00 | -8.25117531e+00 9.62752883e+00 6.72856657e+00 11 8.77520671e+00 -7.22684904e+00 7.02343104e+00 | 8.77520671e+00 -7.22684904e+00 7.02343104e+00 12 -8.97178315e+00 -1.16864785e+01 -6.51333069e+00 | -8.97178315e+00 -1.16864785e+01 -6.51333069e+00 13 8.44775175e+00 9.28579868e+00 -7.23866691e+00 | 8.44775175e+00 9.28579868e+00 -7.23866691e+00 14 -8.25117531e+00 9.62752883e+00 6.72856657e+00 | -8.25117531e+00 9.62752883e+00 6.72856657e+00 15 8.77520671e+00 -7.22684904e+00 7.02343104e+00 | 8.77520671e+00 -7.22684904e+00 7.02343104e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-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)) = 35.20667448030225 2^p V(r_1,...,r_N) = 35.20667448030229 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 1.94216008e+01 -2.32922746e+01 1.03626565e+01 | 1.94216008e+01 -2.32922746e+01 1.03626565e+01 1 -2.01105601e+01 4.25827583e+01 1.86086636e+01 | -2.01105601e+01 4.25827583e+01 1.86086636e+01 2 -1.21801386e+01 -3.13045867e+01 -3.33172673e+01 | -1.21801386e+01 -3.13045867e+01 -3.33172673e+01 3 1.28690979e+01 1.20141029e+01 4.34594718e+00 | 1.28690979e+01 1.20141029e+01 4.34594718e+00 4 1.94216008e+01 -2.32922746e+01 1.03626565e+01 | 1.94216008e+01 -2.32922746e+01 1.03626565e+01 5 -2.01105601e+01 4.25827583e+01 1.86086636e+01 | -2.01105601e+01 4.25827583e+01 1.86086636e+01 6 -1.21801386e+01 -3.13045867e+01 -3.33172673e+01 | -1.21801386e+01 -3.13045867e+01 -3.33172673e+01 7 1.28690979e+01 1.20141029e+01 4.34594718e+00 | 1.28690979e+01 1.20141029e+01 4.34594718e+00 8 1.94216008e+01 -2.32922746e+01 1.03626565e+01 | 1.94216008e+01 -2.32922746e+01 1.03626565e+01 9 -2.01105601e+01 4.25827583e+01 1.86086636e+01 | -2.01105601e+01 4.25827583e+01 1.86086636e+01 10 -1.21801386e+01 -3.13045867e+01 -3.33172673e+01 | -1.21801386e+01 -3.13045867e+01 -3.33172673e+01 11 1.28690979e+01 1.20141029e+01 4.34594718e+00 | 1.28690979e+01 1.20141029e+01 4.34594718e+00 12 1.94216008e+01 -2.32922746e+01 1.03626565e+01 | 1.94216008e+01 -2.32922746e+01 1.03626565e+01 13 -2.01105601e+01 4.25827583e+01 1.86086636e+01 | -2.01105601e+01 4.25827583e+01 1.86086636e+01 14 -1.21801386e+01 -3.13045867e+01 -3.33172673e+01 | -1.21801386e+01 -3.13045867e+01 -3.33172673e+01 15 1.28690979e+01 1.20141029e+01 4.34594718e+00 | 1.28690979e+01 1.20141029e+01 4.34594718e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-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)) = 31.41214327055089 2^p V(r_1,...,r_N) = 31.41214327055089 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 -5.31774568e+01 -4.18534030e+01 -2.41217022e+01 | -5.31774568e+01 -4.18534030e+01 -2.41217022e+01 1 4.47831667e+01 7.44268949e+01 -3.36898908e+01 | 4.47831667e+01 7.44268949e+01 -3.36898908e+01 2 1.49758154e+01 -4.11647200e+01 4.99257409e+01 | 1.49758154e+01 -4.11647200e+01 4.99257409e+01 3 -6.58152524e+00 8.59122809e+00 7.88585216e+00 | -6.58152524e+00 8.59122809e+00 7.88585216e+00 4 -5.31774568e+01 -4.18534030e+01 -2.41217022e+01 | -5.31774568e+01 -4.18534030e+01 -2.41217022e+01 5 4.47831667e+01 7.44268949e+01 -3.36898908e+01 | 4.47831667e+01 7.44268949e+01 -3.36898908e+01 6 1.49758154e+01 -4.11647200e+01 4.99257409e+01 | 1.49758154e+01 -4.11647200e+01 4.99257409e+01 7 -6.58152524e+00 8.59122809e+00 7.88585216e+00 | -6.58152524e+00 8.59122809e+00 7.88585216e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-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)) = -1.2048800366937138 2^p V(r_1,...,r_N) = -1.2048800366937789 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 -9.50513787e+00 -1.41475235e+01 -1.38467705e+01 | -9.50513787e+00 -1.41475235e+01 -1.38467705e+01 1 9.89716885e+00 1.54180020e+01 1.26696329e+01 | 9.89716885e+00 1.54180020e+01 1.26696329e+01 2 1.22007663e+01 -2.26121391e+01 -9.33846888e+00 | 1.22007663e+01 -2.26121391e+01 -9.33846888e+00 3 -1.25927973e+01 2.13416605e+01 1.05156064e+01 | -1.25927973e+01 2.13416605e+01 1.05156064e+01 4 -9.50513787e+00 -1.41475235e+01 -1.38467705e+01 | -9.50513787e+00 -1.41475235e+01 -1.38467705e+01 5 9.89716885e+00 1.54180020e+01 1.26696329e+01 | 9.89716885e+00 1.54180020e+01 1.26696329e+01 6 1.22007663e+01 -2.26121391e+01 -9.33846888e+00 | 1.22007663e+01 -2.26121391e+01 -9.33846888e+00 7 -1.25927973e+01 2.13416605e+01 1.05156064e+01 | -1.25927973e+01 2.13416605e+01 1.05156064e+01 8 -9.50513787e+00 -1.41475235e+01 -1.38467705e+01 | -9.50513787e+00 -1.41475235e+01 -1.38467705e+01 9 9.89716885e+00 1.54180020e+01 1.26696329e+01 | 9.89716885e+00 1.54180020e+01 1.26696329e+01 10 1.22007663e+01 -2.26121391e+01 -9.33846888e+00 | 1.22007663e+01 -2.26121391e+01 -9.33846888e+00 11 -1.25927973e+01 2.13416605e+01 1.05156064e+01 | -1.25927973e+01 2.13416605e+01 1.05156064e+01 12 -9.50513787e+00 -1.41475235e+01 -1.38467705e+01 | -9.50513787e+00 -1.41475235e+01 -1.38467705e+01 13 9.89716885e+00 1.54180020e+01 1.26696329e+01 | 9.89716885e+00 1.54180020e+01 1.26696329e+01 14 1.22007663e+01 -2.26121391e+01 -9.33846888e+00 | 1.22007663e+01 -2.26121391e+01 -9.33846888e+00 15 -1.25927973e+01 2.13416605e+01 1.05156064e+01 | -1.25927973e+01 2.13416605e+01 1.05156064e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-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)) = -13.061026066340423 2^p V(r_1,...,r_N) = -13.061026066340425 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 -8.42137045e+00 4.18956497e+00 -5.90491968e+00 | -8.42137045e+00 4.18956497e+00 -5.90491968e+00 1 8.28446931e+00 -4.84427547e+00 -4.02745088e+00 | 8.28446931e+00 -4.84427547e+00 -4.02745088e+00 2 8.25550713e+00 -1.41824612e+00 5.63516312e+00 | 8.25550713e+00 -1.41824612e+00 5.63516312e+00 3 -8.11860598e+00 2.07295662e+00 4.29720743e+00 | -8.11860598e+00 2.07295662e+00 4.29720743e+00 4 -8.42137045e+00 4.18956497e+00 -5.90491968e+00 | -8.42137045e+00 4.18956497e+00 -5.90491968e+00 5 8.28446931e+00 -4.84427547e+00 -4.02745088e+00 | 8.28446931e+00 -4.84427547e+00 -4.02745088e+00 6 8.25550713e+00 -1.41824612e+00 5.63516312e+00 | 8.25550713e+00 -1.41824612e+00 5.63516312e+00 7 -8.11860598e+00 2.07295662e+00 4.29720743e+00 | -8.11860598e+00 2.07295662e+00 4.29720743e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-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)) = 50.35253184183746 2^p V(r_1,...,r_N) = 50.35253184183747 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 -8.51214643e+01 -7.14293983e+01 -1.70574892e+01 | -8.51214643e+01 -7.14293983e+01 -1.70574892e+01 1 6.25548855e+01 7.30118537e+01 -4.20843096e+01 | 6.25548855e+01 7.30118537e+01 -4.20843096e+01 2 3.97699480e+01 -1.98317867e+01 4.43154705e+01 | 3.97699480e+01 -1.98317867e+01 4.43154705e+01 3 -1.72033693e+01 1.82493313e+01 1.48263283e+01 | -1.72033693e+01 1.82493313e+01 1.48263283e+01 4 -8.51214643e+01 -7.14293983e+01 -1.70574892e+01 | -8.51214643e+01 -7.14293983e+01 -1.70574892e+01 5 6.25548855e+01 7.30118537e+01 -4.20843096e+01 | 6.25548855e+01 7.30118537e+01 -4.20843096e+01 6 3.97699480e+01 -1.98317867e+01 4.43154705e+01 | 3.97699480e+01 -1.98317867e+01 4.43154705e+01 7 -1.72033693e+01 1.82493313e+01 1.48263283e+01 | -1.72033693e+01 1.82493313e+01 1.48263283e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TTT (Configuration in file "config-CrFe-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)) = -8.621693127052053 2^p V(r_1,...,r_N) = -8.621693127052037 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 -1.74139549e+01 7.13463998e+00 -7.12780831e+00 | -1.74139549e+01 7.13463998e+00 -7.12780831e+00 1 6.63994532e+00 -1.77067862e+01 -1.28254404e+01 | 6.63994532e+00 -1.77067862e+01 -1.28254404e+01 2 1.39462672e+01 1.09295211e+01 2.59893813e+01 | 1.39462672e+01 1.09295211e+01 2.59893813e+01 3 -3.17225761e+00 -3.57374906e-01 -6.03613266e+00 | -3.17225761e+00 -3.57374906e-01 -6.03613266e+00 4 -1.74139549e+01 7.13463998e+00 -7.12780831e+00 | -1.74139549e+01 7.13463998e+00 -7.12780831e+00 5 6.63994532e+00 -1.77067862e+01 -1.28254404e+01 | 6.63994532e+00 -1.77067862e+01 -1.28254404e+01 6 1.39462672e+01 1.09295211e+01 2.59893813e+01 | 1.39462672e+01 1.09295211e+01 2.59893813e+01 7 -3.17225761e+00 -3.57374906e-01 -6.03613266e+00 | -3.17225761e+00 -3.57374906e-01 -6.03613266e+00 8 -1.74139549e+01 7.13463998e+00 -7.12780831e+00 | -1.74139549e+01 7.13463998e+00 -7.12780831e+00 9 6.63994532e+00 -1.77067862e+01 -1.28254404e+01 | 6.63994532e+00 -1.77067862e+01 -1.28254404e+01 10 1.39462672e+01 1.09295211e+01 2.59893813e+01 | 1.39462672e+01 1.09295211e+01 2.59893813e+01 11 -3.17225761e+00 -3.57374906e-01 -6.03613266e+00 | -3.17225761e+00 -3.57374906e-01 -6.03613266e+00 12 -1.74139549e+01 7.13463998e+00 -7.12780831e+00 | -1.74139549e+01 7.13463998e+00 -7.12780831e+00 13 6.63994532e+00 -1.77067862e+01 -1.28254404e+01 | 6.63994532e+00 -1.77067862e+01 -1.28254404e+01 14 1.39462672e+01 1.09295211e+01 2.59893813e+01 | 1.39462672e+01 1.09295211e+01 2.59893813e+01 15 -3.17225761e+00 -3.57374906e-01 -6.03613266e+00 | -3.17225761e+00 -3.57374906e-01 -6.03613266e+00 16 -1.74139549e+01 7.13463998e+00 -7.12780831e+00 | -1.74139549e+01 7.13463998e+00 -7.12780831e+00 17 6.63994532e+00 -1.77067862e+01 -1.28254404e+01 | 6.63994532e+00 -1.77067862e+01 -1.28254404e+01 18 1.39462672e+01 1.09295211e+01 2.59893813e+01 | 1.39462672e+01 1.09295211e+01 2.59893813e+01 19 -3.17225761e+00 -3.57374906e-01 -6.03613266e+00 | -3.17225761e+00 -3.57374906e-01 -6.03613266e+00 20 -1.74139549e+01 7.13463998e+00 -7.12780831e+00 | -1.74139549e+01 7.13463998e+00 -7.12780831e+00 21 6.63994532e+00 -1.77067862e+01 -1.28254404e+01 | 6.63994532e+00 -1.77067862e+01 -1.28254404e+01 22 1.39462672e+01 1.09295211e+01 2.59893813e+01 | 1.39462672e+01 1.09295211e+01 2.59893813e+01 23 -3.17225761e+00 -3.57374906e-01 -6.03613266e+00 | -3.17225761e+00 -3.57374906e-01 -6.03613266e+00 24 -1.74139549e+01 7.13463998e+00 -7.12780831e+00 | -1.74139549e+01 7.13463998e+00 -7.12780831e+00 25 6.63994532e+00 -1.77067862e+01 -1.28254404e+01 | 6.63994532e+00 -1.77067862e+01 -1.28254404e+01 26 1.39462672e+01 1.09295211e+01 2.59893813e+01 | 1.39462672e+01 1.09295211e+01 2.59893813e+01 27 -3.17225761e+00 -3.57374906e-01 -6.03613266e+00 | -3.17225761e+00 -3.57374906e-01 -6.03613266e+00 28 -1.74139549e+01 7.13463998e+00 -7.12780831e+00 | -1.74139549e+01 7.13463998e+00 -7.12780831e+00 29 6.63994532e+00 -1.77067862e+01 -1.28254404e+01 | 6.63994532e+00 -1.77067862e+01 -1.28254404e+01 30 1.39462672e+01 1.09295211e+01 2.59893813e+01 | 1.39462672e+01 1.09295211e+01 2.59893813e+01 31 -3.17225761e+00 -3.57374906e-01 -6.03613266e+00 | -3.17225761e+00 -3.57374906e-01 -6.03613266e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TTF (Configuration in file "config-CrFe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27.580662076433164 2^p V(r_1,...,r_N) = 27.580662076433324 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 -4.13164539e+01 3.49819431e+01 -1.35115692e+01 | -4.13164539e+01 3.49819431e+01 -1.35115692e+01 1 3.51149720e+01 -3.48484701e+01 -1.87358562e+01 | 3.51149720e+01 -3.48484701e+01 -1.87358562e+01 2 1.45629151e+01 5.69999139e+00 1.70635595e+01 | 1.45629151e+01 5.69999139e+00 1.70635595e+01 3 -8.36143318e+00 -5.83346438e+00 1.51838659e+01 | -8.36143318e+00 -5.83346438e+00 1.51838659e+01 4 -4.13164539e+01 3.49819431e+01 -1.35115692e+01 | -4.13164539e+01 3.49819431e+01 -1.35115692e+01 5 3.51149720e+01 -3.48484701e+01 -1.87358562e+01 | 3.51149720e+01 -3.48484701e+01 -1.87358562e+01 6 1.45629151e+01 5.69999139e+00 1.70635595e+01 | 1.45629151e+01 5.69999139e+00 1.70635595e+01 7 -8.36143318e+00 -5.83346438e+00 1.51838659e+01 | -8.36143318e+00 -5.83346438e+00 1.51838659e+01 8 -4.13164539e+01 3.49819431e+01 -1.35115692e+01 | -4.13164539e+01 3.49819431e+01 -1.35115692e+01 9 3.51149720e+01 -3.48484701e+01 -1.87358562e+01 | 3.51149720e+01 -3.48484701e+01 -1.87358562e+01 10 1.45629151e+01 5.69999139e+00 1.70635595e+01 | 1.45629151e+01 5.69999139e+00 1.70635595e+01 11 -8.36143318e+00 -5.83346438e+00 1.51838659e+01 | -8.36143318e+00 -5.83346438e+00 1.51838659e+01 12 -4.13164539e+01 3.49819431e+01 -1.35115692e+01 | -4.13164539e+01 3.49819431e+01 -1.35115692e+01 13 3.51149720e+01 -3.48484701e+01 -1.87358562e+01 | 3.51149720e+01 -3.48484701e+01 -1.87358562e+01 14 1.45629151e+01 5.69999139e+00 1.70635595e+01 | 1.45629151e+01 5.69999139e+00 1.70635595e+01 15 -8.36143318e+00 -5.83346438e+00 1.51838659e+01 | -8.36143318e+00 -5.83346438e+00 1.51838659e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TFT (Configuration in file "config-CrFe-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)) = 36.710722567263545 2^p V(r_1,...,r_N) = 36.71072256726349 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 -2.59214060e+01 -3.33418173e+01 1.02969513e+01 | -2.59214060e+01 -3.33418173e+01 1.02969513e+01 1 2.27541510e+01 3.01262277e+01 -4.57511754e+00 | 2.27541510e+01 3.01262277e+01 -4.57511754e+00 2 1.45403592e+01 -2.22533480e+01 8.44391934e+00 | 1.45403592e+01 -2.22533480e+01 8.44391934e+00 3 -1.13731041e+01 2.54689376e+01 -1.41657531e+01 | -1.13731041e+01 2.54689376e+01 -1.41657531e+01 4 -2.59214060e+01 -3.33418173e+01 1.02969513e+01 | -2.59214060e+01 -3.33418173e+01 1.02969513e+01 5 2.27541510e+01 3.01262277e+01 -4.57511754e+00 | 2.27541510e+01 3.01262277e+01 -4.57511754e+00 6 1.45403592e+01 -2.22533480e+01 8.44391934e+00 | 1.45403592e+01 -2.22533480e+01 8.44391934e+00 7 -1.13731041e+01 2.54689376e+01 -1.41657531e+01 | -1.13731041e+01 2.54689376e+01 -1.41657531e+01 8 -2.59214060e+01 -3.33418173e+01 1.02969513e+01 | -2.59214060e+01 -3.33418173e+01 1.02969513e+01 9 2.27541510e+01 3.01262277e+01 -4.57511754e+00 | 2.27541510e+01 3.01262277e+01 -4.57511754e+00 10 1.45403592e+01 -2.22533480e+01 8.44391934e+00 | 1.45403592e+01 -2.22533480e+01 8.44391934e+00 11 -1.13731041e+01 2.54689376e+01 -1.41657531e+01 | -1.13731041e+01 2.54689376e+01 -1.41657531e+01 12 -2.59214060e+01 -3.33418173e+01 1.02969513e+01 | -2.59214060e+01 -3.33418173e+01 1.02969513e+01 13 2.27541510e+01 3.01262277e+01 -4.57511754e+00 | 2.27541510e+01 3.01262277e+01 -4.57511754e+00 14 1.45403592e+01 -2.22533480e+01 8.44391934e+00 | 1.45403592e+01 -2.22533480e+01 8.44391934e+00 15 -1.13731041e+01 2.54689376e+01 -1.41657531e+01 | -1.13731041e+01 2.54689376e+01 -1.41657531e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TFF (Configuration in file "config-CrFe-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)) = -7.935376345470211 2^p V(r_1,...,r_N) = -7.935376345470223 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 -2.61426418e+00 -9.85248899e+00 -5.89875328e+00 | -2.61426418e+00 -9.85248899e+00 -5.89875328e+00 1 3.01910131e+00 1.10446426e+01 -8.27058526e+00 | 3.01910131e+00 1.10446426e+01 -8.27058526e+00 2 5.82916999e+00 -1.15358490e+01 7.08460699e+00 | 5.82916999e+00 -1.15358490e+01 7.08460699e+00 3 -6.23400713e+00 1.03436954e+01 7.08473155e+00 | -6.23400713e+00 1.03436954e+01 7.08473155e+00 4 -2.61426418e+00 -9.85248899e+00 -5.89875328e+00 | -2.61426418e+00 -9.85248899e+00 -5.89875328e+00 5 3.01910131e+00 1.10446426e+01 -8.27058526e+00 | 3.01910131e+00 1.10446426e+01 -8.27058526e+00 6 5.82916999e+00 -1.15358490e+01 7.08460699e+00 | 5.82916999e+00 -1.15358490e+01 7.08460699e+00 7 -6.23400713e+00 1.03436954e+01 7.08473155e+00 | -6.23400713e+00 1.03436954e+01 7.08473155e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = FTT (Configuration in file "config-CrFe-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)) = 51.41130641807637 2^p V(r_1,...,r_N) = 51.41130641807636 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 -2.49511831e+01 -2.72144269e+01 -1.87072236e+01 | -2.49511831e+01 -2.72144269e+01 -1.87072236e+01 1 3.45297063e+01 1.90812949e+01 -2.79780563e+01 | 3.45297063e+01 1.90812949e+01 -2.79780563e+01 2 2.98992435e+01 -2.87062667e+01 1.47262465e+01 | 2.98992435e+01 -2.87062667e+01 1.47262465e+01 3 -3.94777667e+01 3.68393987e+01 3.19590334e+01 | -3.94777667e+01 3.68393987e+01 3.19590334e+01 4 -2.49511831e+01 -2.72144269e+01 -1.87072236e+01 | -2.49511831e+01 -2.72144269e+01 -1.87072236e+01 5 3.45297063e+01 1.90812949e+01 -2.79780563e+01 | 3.45297063e+01 1.90812949e+01 -2.79780563e+01 6 2.98992435e+01 -2.87062667e+01 1.47262465e+01 | 2.98992435e+01 -2.87062667e+01 1.47262465e+01 7 -3.94777667e+01 3.68393987e+01 3.19590334e+01 | -3.94777667e+01 3.68393987e+01 3.19590334e+01 8 -2.49511831e+01 -2.72144269e+01 -1.87072236e+01 | -2.49511831e+01 -2.72144269e+01 -1.87072236e+01 9 3.45297063e+01 1.90812949e+01 -2.79780563e+01 | 3.45297063e+01 1.90812949e+01 -2.79780563e+01 10 2.98992435e+01 -2.87062667e+01 1.47262465e+01 | 2.98992435e+01 -2.87062667e+01 1.47262465e+01 11 -3.94777667e+01 3.68393987e+01 3.19590334e+01 | -3.94777667e+01 3.68393987e+01 3.19590334e+01 12 -2.49511831e+01 -2.72144269e+01 -1.87072236e+01 | -2.49511831e+01 -2.72144269e+01 -1.87072236e+01 13 3.45297063e+01 1.90812949e+01 -2.79780563e+01 | 3.45297063e+01 1.90812949e+01 -2.79780563e+01 14 2.98992435e+01 -2.87062667e+01 1.47262465e+01 | 2.98992435e+01 -2.87062667e+01 1.47262465e+01 15 -3.94777667e+01 3.68393987e+01 3.19590334e+01 | -3.94777667e+01 3.68393987e+01 3.19590334e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = FTF (Configuration in file "config-CrFe-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)) = 24.549719940482827 2^p V(r_1,...,r_N) = 24.549719940482863 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 -2.32129300e+01 -2.35833907e+01 -2.68430019e+01 | -2.32129300e+01 -2.35833907e+01 -2.68430019e+01 1 2.43185175e+01 2.30688042e+01 -2.77546590e+01 | 2.43185175e+01 2.30688042e+01 -2.77546590e+01 2 2.64345596e+01 -2.54893961e+01 2.77560042e+01 | 2.64345596e+01 -2.54893961e+01 2.77560042e+01 3 -2.75401472e+01 2.60039825e+01 2.68416566e+01 | -2.75401472e+01 2.60039825e+01 2.68416566e+01 4 -2.32129300e+01 -2.35833907e+01 -2.68430019e+01 | -2.32129300e+01 -2.35833907e+01 -2.68430019e+01 5 2.43185175e+01 2.30688042e+01 -2.77546590e+01 | 2.43185175e+01 2.30688042e+01 -2.77546590e+01 6 2.64345596e+01 -2.54893961e+01 2.77560042e+01 | 2.64345596e+01 -2.54893961e+01 2.77560042e+01 7 -2.75401472e+01 2.60039825e+01 2.68416566e+01 | -2.75401472e+01 2.60039825e+01 2.68416566e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = FFT (Configuration in file "config-CrFe-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)) = -4.98763998442767 2^p V(r_1,...,r_N) = -4.987639984427667 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 -1.60278143e+01 -4.85320454e+00 -1.22818416e+01 | -1.60278143e+01 -4.85320454e+00 -1.22818416e+01 1 1.14500585e+01 9.62156472e+00 -9.23195629e+00 | 1.14500585e+01 9.62156472e+00 -9.23195629e+00 2 1.13395666e+01 -1.07775501e+01 1.80875723e+01 | 1.13395666e+01 -1.07775501e+01 1.80875723e+01 3 -6.76181078e+00 6.00918990e+00 3.42622564e+00 | -6.76181078e+00 6.00918990e+00 3.42622564e+00 4 -1.60278143e+01 -4.85320454e+00 -1.22818416e+01 | -1.60278143e+01 -4.85320454e+00 -1.22818416e+01 5 1.14500585e+01 9.62156472e+00 -9.23195629e+00 | 1.14500585e+01 9.62156472e+00 -9.23195629e+00 6 1.13395666e+01 -1.07775501e+01 1.80875723e+01 | 1.13395666e+01 -1.07775501e+01 1.80875723e+01 7 -6.76181078e+00 6.00918990e+00 3.42622564e+00 | -6.76181078e+00 6.00918990e+00 3.42622564e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.