Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-30 10:14:20) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 Supported species : Al Mn Pd random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 112.75702419864992 2^p V(r_1,...,r_N) = 112.75702419864906 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 -7.11783156e+01 9.09601783e+01 -8.49845569e+00 | -7.11783156e+01 9.09601783e+01 -8.49845569e+00 1 9.47265708e+01 -9.01129771e+01 1.97075908e+01 | 9.47265708e+01 -9.01129771e+01 1.97075908e+01 2 -1.40689985e+01 -4.45638477e+00 -1.91354162e+01 | -1.40689985e+01 -4.45638477e+00 -1.91354162e+01 3 -9.47925672e+00 3.60918357e+00 7.92628117e+00 | -9.47925672e+00 3.60918357e+00 7.92628117e+00 4 -7.11783156e+01 9.09601783e+01 -8.49845569e+00 | -7.11783156e+01 9.09601783e+01 -8.49845569e+00 5 9.47265708e+01 -9.01129771e+01 1.97075908e+01 | 9.47265708e+01 -9.01129771e+01 1.97075908e+01 6 -1.40689985e+01 -4.45638477e+00 -1.91354162e+01 | -1.40689985e+01 -4.45638477e+00 -1.91354162e+01 7 -9.47925672e+00 3.60918357e+00 7.92628117e+00 | -9.47925672e+00 3.60918357e+00 7.92628117e+00 8 -7.11783156e+01 9.09601783e+01 -8.49845569e+00 | -7.11783156e+01 9.09601783e+01 -8.49845569e+00 9 9.47265708e+01 -9.01129771e+01 1.97075908e+01 | 9.47265708e+01 -9.01129771e+01 1.97075908e+01 10 -1.40689985e+01 -4.45638477e+00 -1.91354162e+01 | -1.40689985e+01 -4.45638477e+00 -1.91354162e+01 11 -9.47925672e+00 3.60918357e+00 7.92628117e+00 | -9.47925672e+00 3.60918357e+00 7.92628117e+00 12 -7.11783156e+01 9.09601783e+01 -8.49845569e+00 | -7.11783156e+01 9.09601783e+01 -8.49845569e+00 13 9.47265708e+01 -9.01129771e+01 1.97075908e+01 | 9.47265708e+01 -9.01129771e+01 1.97075908e+01 14 -1.40689985e+01 -4.45638477e+00 -1.91354162e+01 | -1.40689985e+01 -4.45638477e+00 -1.91354162e+01 15 -9.47925672e+00 3.60918357e+00 7.92628117e+00 | -9.47925672e+00 3.60918357e+00 7.92628117e+00 16 -7.11783156e+01 9.09601783e+01 -8.49845569e+00 | -7.11783156e+01 9.09601783e+01 -8.49845569e+00 17 9.47265708e+01 -9.01129771e+01 1.97075908e+01 | 9.47265708e+01 -9.01129771e+01 1.97075908e+01 18 -1.40689985e+01 -4.45638477e+00 -1.91354162e+01 | -1.40689985e+01 -4.45638477e+00 -1.91354162e+01 19 -9.47925672e+00 3.60918357e+00 7.92628117e+00 | -9.47925672e+00 3.60918357e+00 7.92628117e+00 20 -7.11783156e+01 9.09601783e+01 -8.49845569e+00 | -7.11783156e+01 9.09601783e+01 -8.49845569e+00 21 9.47265708e+01 -9.01129771e+01 1.97075908e+01 | 9.47265708e+01 -9.01129771e+01 1.97075908e+01 22 -1.40689985e+01 -4.45638477e+00 -1.91354162e+01 | -1.40689985e+01 -4.45638477e+00 -1.91354162e+01 23 -9.47925672e+00 3.60918357e+00 7.92628117e+00 | -9.47925672e+00 3.60918357e+00 7.92628117e+00 24 -7.11783156e+01 9.09601783e+01 -8.49845569e+00 | -7.11783156e+01 9.09601783e+01 -8.49845569e+00 25 9.47265708e+01 -9.01129771e+01 1.97075908e+01 | 9.47265708e+01 -9.01129771e+01 1.97075908e+01 26 -1.40689985e+01 -4.45638477e+00 -1.91354162e+01 | -1.40689985e+01 -4.45638477e+00 -1.91354162e+01 27 -9.47925672e+00 3.60918357e+00 7.92628117e+00 | -9.47925672e+00 3.60918357e+00 7.92628117e+00 28 -7.11783156e+01 9.09601783e+01 -8.49845569e+00 | -7.11783156e+01 9.09601783e+01 -8.49845569e+00 29 9.47265708e+01 -9.01129771e+01 1.97075908e+01 | 9.47265708e+01 -9.01129771e+01 1.97075908e+01 30 -1.40689985e+01 -4.45638477e+00 -1.91354162e+01 | -1.40689985e+01 -4.45638477e+00 -1.91354162e+01 31 -9.47925672e+00 3.60918357e+00 7.92628117e+00 | -9.47925672e+00 3.60918357e+00 7.92628117e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 58.47812892504983 2^p V(r_1,...,r_N) = 58.47812892504954 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 -4.49024119e+00 5.61552151e+01 3.16790254e+01 | -4.49024119e+00 5.61552151e+01 3.16790254e+01 1 5.03200857e+01 -6.26056977e+00 3.94976435e+01 | 5.03200857e+01 -6.26056977e+00 3.94976435e+01 2 2.63878247e+00 -1.75451827e+00 1.99354013e+01 | 2.63878247e+00 -1.75451827e+00 1.99354013e+01 3 -4.84686270e+01 -4.81401271e+01 -9.11120701e+01 | -4.84686270e+01 -4.81401271e+01 -9.11120701e+01 4 -4.49024119e+00 5.61552151e+01 3.16790254e+01 | -4.49024119e+00 5.61552151e+01 3.16790254e+01 5 5.03200857e+01 -6.26056977e+00 3.94976435e+01 | 5.03200857e+01 -6.26056977e+00 3.94976435e+01 6 2.63878247e+00 -1.75451827e+00 1.99354013e+01 | 2.63878247e+00 -1.75451827e+00 1.99354013e+01 7 -4.84686270e+01 -4.81401271e+01 -9.11120701e+01 | -4.84686270e+01 -4.81401271e+01 -9.11120701e+01 8 -4.49024119e+00 5.61552151e+01 3.16790254e+01 | -4.49024119e+00 5.61552151e+01 3.16790254e+01 9 5.03200857e+01 -6.26056977e+00 3.94976435e+01 | 5.03200857e+01 -6.26056977e+00 3.94976435e+01 10 2.63878247e+00 -1.75451827e+00 1.99354013e+01 | 2.63878247e+00 -1.75451827e+00 1.99354013e+01 11 -4.84686270e+01 -4.81401271e+01 -9.11120701e+01 | -4.84686270e+01 -4.81401271e+01 -9.11120701e+01 12 -4.49024119e+00 5.61552151e+01 3.16790254e+01 | -4.49024119e+00 5.61552151e+01 3.16790254e+01 13 5.03200857e+01 -6.26056977e+00 3.94976435e+01 | 5.03200857e+01 -6.26056977e+00 3.94976435e+01 14 2.63878247e+00 -1.75451827e+00 1.99354013e+01 | 2.63878247e+00 -1.75451827e+00 1.99354013e+01 15 -4.84686270e+01 -4.81401271e+01 -9.11120701e+01 | -4.84686270e+01 -4.81401271e+01 -9.11120701e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 53.76219205100479 2^p V(r_1,...,r_N) = 53.76219205100451 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 -6.04777079e+00 -2.60416165e+01 9.43903645e+00 | -6.04777079e+00 -2.60416165e+01 9.43903645e+00 1 -9.18302351e+00 2.31534748e+01 8.68566717e+00 | -9.18302351e+00 2.31534748e+01 8.68566717e+00 2 1.15912117e+01 -2.02568399e+01 -5.97417599e+00 | 1.15912117e+01 -2.02568399e+01 -5.97417599e+00 3 3.63958260e+00 2.31449816e+01 -1.21505276e+01 | 3.63958260e+00 2.31449816e+01 -1.21505276e+01 4 -6.04777079e+00 -2.60416165e+01 9.43903645e+00 | -6.04777079e+00 -2.60416165e+01 9.43903645e+00 5 -9.18302351e+00 2.31534748e+01 8.68566717e+00 | -9.18302351e+00 2.31534748e+01 8.68566717e+00 6 1.15912117e+01 -2.02568399e+01 -5.97417599e+00 | 1.15912117e+01 -2.02568399e+01 -5.97417599e+00 7 3.63958260e+00 2.31449816e+01 -1.21505276e+01 | 3.63958260e+00 2.31449816e+01 -1.21505276e+01 8 -6.04777079e+00 -2.60416165e+01 9.43903645e+00 | -6.04777079e+00 -2.60416165e+01 9.43903645e+00 9 -9.18302351e+00 2.31534748e+01 8.68566717e+00 | -9.18302351e+00 2.31534748e+01 8.68566717e+00 10 1.15912117e+01 -2.02568399e+01 -5.97417599e+00 | 1.15912117e+01 -2.02568399e+01 -5.97417599e+00 11 3.63958260e+00 2.31449816e+01 -1.21505276e+01 | 3.63958260e+00 2.31449816e+01 -1.21505276e+01 12 -6.04777079e+00 -2.60416165e+01 9.43903645e+00 | -6.04777079e+00 -2.60416165e+01 9.43903645e+00 13 -9.18302351e+00 2.31534748e+01 8.68566717e+00 | -9.18302351e+00 2.31534748e+01 8.68566717e+00 14 1.15912117e+01 -2.02568399e+01 -5.97417599e+00 | 1.15912117e+01 -2.02568399e+01 -5.97417599e+00 15 3.63958260e+00 2.31449816e+01 -1.21505276e+01 | 3.63958260e+00 2.31449816e+01 -1.21505276e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -100.49187553787306 2^p V(r_1,...,r_N) = -100.49187553787304 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 6.21343643e+01 8.09506442e+01 1.40783566e+02 | 6.21343643e+01 8.09506442e+01 1.40783566e+02 1 -1.75034307e+02 -6.94336757e+01 1.91719288e+02 | -1.75034307e+02 -6.94336757e+01 1.91719288e+02 2 -2.44445830e+02 2.10686228e+02 -9.51669129e+01 | -2.44445830e+02 2.10686228e+02 -9.51669129e+01 3 3.57345773e+02 -2.22203196e+02 -2.37335942e+02 | 3.57345773e+02 -2.22203196e+02 -2.37335942e+02 4 6.21343643e+01 8.09506442e+01 1.40783566e+02 | 6.21343643e+01 8.09506442e+01 1.40783566e+02 5 -1.75034307e+02 -6.94336757e+01 1.91719288e+02 | -1.75034307e+02 -6.94336757e+01 1.91719288e+02 6 -2.44445830e+02 2.10686228e+02 -9.51669129e+01 | -2.44445830e+02 2.10686228e+02 -9.51669129e+01 7 3.57345773e+02 -2.22203196e+02 -2.37335942e+02 | 3.57345773e+02 -2.22203196e+02 -2.37335942e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -26.686165107614706 2^p V(r_1,...,r_N) = -26.68616510761488 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 1.42442099e+02 2.27638509e+02 9.80599283e+01 | 1.42442099e+02 2.27638509e+02 9.80599283e+01 1 -1.48941089e+02 -1.57122289e+02 4.63956691e+01 | -1.48941089e+02 -1.57122289e+02 4.63956691e+01 2 -1.58590514e+01 -6.50425027e+00 -3.51079200e+01 | -1.58590514e+01 -6.50425027e+00 -3.51079200e+01 3 2.23580416e+01 -6.40119694e+01 -1.09347677e+02 | 2.23580416e+01 -6.40119694e+01 -1.09347677e+02 4 1.42442099e+02 2.27638509e+02 9.80599283e+01 | 1.42442099e+02 2.27638509e+02 9.80599283e+01 5 -1.48941089e+02 -1.57122289e+02 4.63956691e+01 | -1.48941089e+02 -1.57122289e+02 4.63956691e+01 6 -1.58590514e+01 -6.50425027e+00 -3.51079200e+01 | -1.58590514e+01 -6.50425027e+00 -3.51079200e+01 7 2.23580416e+01 -6.40119694e+01 -1.09347677e+02 | 2.23580416e+01 -6.40119694e+01 -1.09347677e+02 8 1.42442099e+02 2.27638509e+02 9.80599283e+01 | 1.42442099e+02 2.27638509e+02 9.80599283e+01 9 -1.48941089e+02 -1.57122289e+02 4.63956691e+01 | -1.48941089e+02 -1.57122289e+02 4.63956691e+01 10 -1.58590514e+01 -6.50425027e+00 -3.51079200e+01 | -1.58590514e+01 -6.50425027e+00 -3.51079200e+01 11 2.23580416e+01 -6.40119694e+01 -1.09347677e+02 | 2.23580416e+01 -6.40119694e+01 -1.09347677e+02 12 1.42442099e+02 2.27638509e+02 9.80599283e+01 | 1.42442099e+02 2.27638509e+02 9.80599283e+01 13 -1.48941089e+02 -1.57122289e+02 4.63956691e+01 | -1.48941089e+02 -1.57122289e+02 4.63956691e+01 14 -1.58590514e+01 -6.50425027e+00 -3.51079200e+01 | -1.58590514e+01 -6.50425027e+00 -3.51079200e+01 15 2.23580416e+01 -6.40119694e+01 -1.09347677e+02 | 2.23580416e+01 -6.40119694e+01 -1.09347677e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -85.94875696424752 2^p V(r_1,...,r_N) = -85.9487569642476 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 1.84243137e+02 -1.81405491e+02 9.53683039e+01 | 1.84243137e+02 -1.81405491e+02 9.53683039e+01 1 -2.67334619e+02 1.95228531e+02 1.50616431e+02 | -2.67334619e+02 1.95228531e+02 1.50616431e+02 2 -1.35915601e+02 -1.26687722e+02 -7.40747515e+01 | -1.35915601e+02 -1.26687722e+02 -7.40747515e+01 3 2.19007084e+02 1.12864683e+02 -1.71909983e+02 | 2.19007084e+02 1.12864683e+02 -1.71909983e+02 4 1.84243137e+02 -1.81405491e+02 9.53683039e+01 | 1.84243137e+02 -1.81405491e+02 9.53683039e+01 5 -2.67334619e+02 1.95228531e+02 1.50616431e+02 | -2.67334619e+02 1.95228531e+02 1.50616431e+02 6 -1.35915601e+02 -1.26687722e+02 -7.40747515e+01 | -1.35915601e+02 -1.26687722e+02 -7.40747515e+01 7 2.19007084e+02 1.12864683e+02 -1.71909983e+02 | 2.19007084e+02 1.12864683e+02 -1.71909983e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.9032340544447414 2^p V(r_1,...,r_N) = 0.9032340544446876 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 3.23750590e+00 7.19146854e+01 4.47696793e+01 | 3.23750590e+00 7.19146854e+01 4.47696793e+01 1 1.02344099e+01 -2.65884681e+01 3.32537546e+01 | 1.02344099e+01 -2.65884681e+01 3.32537546e+01 2 -4.52681045e+00 2.77489449e+01 -3.83294348e+01 | -4.52681045e+00 2.77489449e+01 -3.83294348e+01 3 -8.94510540e+00 -7.30751622e+01 -3.96939992e+01 | -8.94510540e+00 -7.30751622e+01 -3.96939992e+01 4 3.23750590e+00 7.19146854e+01 4.47696793e+01 | 3.23750590e+00 7.19146854e+01 4.47696793e+01 5 1.02344099e+01 -2.65884681e+01 3.32537546e+01 | 1.02344099e+01 -2.65884681e+01 3.32537546e+01 6 -4.52681045e+00 2.77489449e+01 -3.83294348e+01 | -4.52681045e+00 2.77489449e+01 -3.83294348e+01 7 -8.94510540e+00 -7.30751622e+01 -3.96939992e+01 | -8.94510540e+00 -7.30751622e+01 -3.96939992e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTT (Configuration in file "config-Mn-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)) = -6.2466102919790405 2^p V(r_1,...,r_N) = -6.246610291980548 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 -1.38150261e+01 9.73459472e-01 -2.82299135e+00 | -1.38150261e+01 9.73459472e-01 -2.82299135e+00 1 1.15765180e+01 2.47343269e+00 -7.79684172e+00 | 1.15765180e+01 2.47343269e+00 -7.79684172e+00 2 1.13224721e+01 -1.33018351e-01 6.31065795e+00 | 1.13224721e+01 -1.33018351e-01 6.31065795e+00 3 -9.08396399e+00 -3.31387381e+00 4.30917513e+00 | -9.08396399e+00 -3.31387381e+00 4.30917513e+00 4 -1.38150261e+01 9.73459472e-01 -2.82299135e+00 | -1.38150261e+01 9.73459472e-01 -2.82299135e+00 5 1.15765180e+01 2.47343269e+00 -7.79684172e+00 | 1.15765180e+01 2.47343269e+00 -7.79684172e+00 6 1.13224721e+01 -1.33018351e-01 6.31065795e+00 | 1.13224721e+01 -1.33018351e-01 6.31065795e+00 7 -9.08396399e+00 -3.31387381e+00 4.30917513e+00 | -9.08396399e+00 -3.31387381e+00 4.30917513e+00 8 -1.38150261e+01 9.73459472e-01 -2.82299135e+00 | -1.38150261e+01 9.73459472e-01 -2.82299135e+00 9 1.15765180e+01 2.47343269e+00 -7.79684172e+00 | 1.15765180e+01 2.47343269e+00 -7.79684172e+00 10 1.13224721e+01 -1.33018351e-01 6.31065795e+00 | 1.13224721e+01 -1.33018351e-01 6.31065795e+00 11 -9.08396399e+00 -3.31387381e+00 4.30917513e+00 | -9.08396399e+00 -3.31387381e+00 4.30917513e+00 12 -1.38150261e+01 9.73459472e-01 -2.82299135e+00 | -1.38150261e+01 9.73459472e-01 -2.82299135e+00 13 1.15765180e+01 2.47343269e+00 -7.79684172e+00 | 1.15765180e+01 2.47343269e+00 -7.79684172e+00 14 1.13224721e+01 -1.33018351e-01 6.31065795e+00 | 1.13224721e+01 -1.33018351e-01 6.31065795e+00 15 -9.08396399e+00 -3.31387381e+00 4.30917513e+00 | -9.08396399e+00 -3.31387381e+00 4.30917513e+00 16 -1.38150261e+01 9.73459472e-01 -2.82299135e+00 | -1.38150261e+01 9.73459472e-01 -2.82299135e+00 17 1.15765180e+01 2.47343269e+00 -7.79684172e+00 | 1.15765180e+01 2.47343269e+00 -7.79684172e+00 18 1.13224721e+01 -1.33018351e-01 6.31065795e+00 | 1.13224721e+01 -1.33018351e-01 6.31065795e+00 19 -9.08396399e+00 -3.31387381e+00 4.30917513e+00 | -9.08396399e+00 -3.31387381e+00 4.30917513e+00 20 -1.38150261e+01 9.73459472e-01 -2.82299135e+00 | -1.38150261e+01 9.73459472e-01 -2.82299135e+00 21 1.15765180e+01 2.47343269e+00 -7.79684172e+00 | 1.15765180e+01 2.47343269e+00 -7.79684172e+00 22 1.13224721e+01 -1.33018351e-01 6.31065795e+00 | 1.13224721e+01 -1.33018351e-01 6.31065795e+00 23 -9.08396399e+00 -3.31387381e+00 4.30917513e+00 | -9.08396399e+00 -3.31387381e+00 4.30917513e+00 24 -1.38150261e+01 9.73459472e-01 -2.82299135e+00 | -1.38150261e+01 9.73459472e-01 -2.82299135e+00 25 1.15765180e+01 2.47343269e+00 -7.79684172e+00 | 1.15765180e+01 2.47343269e+00 -7.79684172e+00 26 1.13224721e+01 -1.33018351e-01 6.31065795e+00 | 1.13224721e+01 -1.33018351e-01 6.31065795e+00 27 -9.08396399e+00 -3.31387381e+00 4.30917513e+00 | -9.08396399e+00 -3.31387381e+00 4.30917513e+00 28 -1.38150261e+01 9.73459472e-01 -2.82299135e+00 | -1.38150261e+01 9.73459472e-01 -2.82299135e+00 29 1.15765180e+01 2.47343269e+00 -7.79684172e+00 | 1.15765180e+01 2.47343269e+00 -7.79684172e+00 30 1.13224721e+01 -1.33018351e-01 6.31065795e+00 | 1.13224721e+01 -1.33018351e-01 6.31065795e+00 31 -9.08396399e+00 -3.31387381e+00 4.30917513e+00 | -9.08396399e+00 -3.31387381e+00 4.30917513e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTF (Configuration in file "config-Mn-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)) = -67.63666687127277 2^p V(r_1,...,r_N) = -67.63666687127278 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 -1.93289881e+00 -6.94125164e-01 -1.17162301e+01 | -1.93289881e+00 -6.94125164e-01 -1.17162301e+01 1 4.15411958e+00 3.04764517e+00 -1.80004044e+01 | 4.15411958e+00 3.04764517e+00 -1.80004044e+01 2 -5.57783720e+00 -6.06835682e+00 1.45068106e+01 | -5.57783720e+00 -6.06835682e+00 1.45068106e+01 3 3.35661643e+00 3.71483682e+00 1.52098239e+01 | 3.35661643e+00 3.71483682e+00 1.52098239e+01 4 -1.93289881e+00 -6.94125164e-01 -1.17162301e+01 | -1.93289881e+00 -6.94125164e-01 -1.17162301e+01 5 4.15411958e+00 3.04764517e+00 -1.80004044e+01 | 4.15411958e+00 3.04764517e+00 -1.80004044e+01 6 -5.57783720e+00 -6.06835682e+00 1.45068106e+01 | -5.57783720e+00 -6.06835682e+00 1.45068106e+01 7 3.35661643e+00 3.71483682e+00 1.52098239e+01 | 3.35661643e+00 3.71483682e+00 1.52098239e+01 8 -1.93289881e+00 -6.94125164e-01 -1.17162301e+01 | -1.93289881e+00 -6.94125164e-01 -1.17162301e+01 9 4.15411958e+00 3.04764517e+00 -1.80004044e+01 | 4.15411958e+00 3.04764517e+00 -1.80004044e+01 10 -5.57783720e+00 -6.06835682e+00 1.45068106e+01 | -5.57783720e+00 -6.06835682e+00 1.45068106e+01 11 3.35661643e+00 3.71483682e+00 1.52098239e+01 | 3.35661643e+00 3.71483682e+00 1.52098239e+01 12 -1.93289881e+00 -6.94125164e-01 -1.17162301e+01 | -1.93289881e+00 -6.94125164e-01 -1.17162301e+01 13 4.15411958e+00 3.04764517e+00 -1.80004044e+01 | 4.15411958e+00 3.04764517e+00 -1.80004044e+01 14 -5.57783720e+00 -6.06835682e+00 1.45068106e+01 | -5.57783720e+00 -6.06835682e+00 1.45068106e+01 15 3.35661643e+00 3.71483682e+00 1.52098239e+01 | 3.35661643e+00 3.71483682e+00 1.52098239e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFT (Configuration in file "config-Mn-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)) = -93.03041779976927 2^p V(r_1,...,r_N) = -93.03041779976955 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 -3.48650123e+01 -1.41791304e+01 -2.94355653e+01 | -3.48650123e+01 -1.41791304e+01 -2.94355653e+01 1 5.23142603e+00 1.14221284e+01 -2.31559345e-01 | 5.23142603e+00 1.14221284e+01 -2.31559345e-01 2 3.58741264e+01 -1.11758341e+01 3.24633226e+01 | 3.58741264e+01 -1.11758341e+01 3.24633226e+01 3 -6.24054019e+00 1.39328360e+01 -2.79619800e+00 | -6.24054019e+00 1.39328360e+01 -2.79619800e+00 4 -3.48650123e+01 -1.41791304e+01 -2.94355653e+01 | -3.48650123e+01 -1.41791304e+01 -2.94355653e+01 5 5.23142603e+00 1.14221284e+01 -2.31559345e-01 | 5.23142603e+00 1.14221284e+01 -2.31559345e-01 6 3.58741264e+01 -1.11758341e+01 3.24633226e+01 | 3.58741264e+01 -1.11758341e+01 3.24633226e+01 7 -6.24054019e+00 1.39328360e+01 -2.79619800e+00 | -6.24054019e+00 1.39328360e+01 -2.79619800e+00 8 -3.48650123e+01 -1.41791304e+01 -2.94355653e+01 | -3.48650123e+01 -1.41791304e+01 -2.94355653e+01 9 5.23142603e+00 1.14221284e+01 -2.31559345e-01 | 5.23142603e+00 1.14221284e+01 -2.31559345e-01 10 3.58741264e+01 -1.11758341e+01 3.24633226e+01 | 3.58741264e+01 -1.11758341e+01 3.24633226e+01 11 -6.24054019e+00 1.39328360e+01 -2.79619800e+00 | -6.24054019e+00 1.39328360e+01 -2.79619800e+00 12 -3.48650123e+01 -1.41791304e+01 -2.94355653e+01 | -3.48650123e+01 -1.41791304e+01 -2.94355653e+01 13 5.23142603e+00 1.14221284e+01 -2.31559345e-01 | 5.23142603e+00 1.14221284e+01 -2.31559345e-01 14 3.58741264e+01 -1.11758341e+01 3.24633226e+01 | 3.58741264e+01 -1.11758341e+01 3.24633226e+01 15 -6.24054019e+00 1.39328360e+01 -2.79619800e+00 | -6.24054019e+00 1.39328360e+01 -2.79619800e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFF (Configuration in file "config-Mn-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)) = -40.55256097306128 2^p V(r_1,...,r_N) = -40.55256097306124 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 -3.67434394e+00 -4.81147726e+00 -7.14183863e+00 | -3.67434394e+00 -4.81147726e+00 -7.14183863e+00 1 2.83890346e+00 4.72363786e+00 -6.17612367e+00 | 2.83890346e+00 4.72363786e+00 -6.17612367e+00 2 -5.64382012e-01 -3.37858522e+00 6.62543452e+00 | -5.64382012e-01 -3.37858522e+00 6.62543452e+00 3 1.39982249e+00 3.46642462e+00 6.69252778e+00 | 1.39982249e+00 3.46642462e+00 6.69252778e+00 4 -3.67434394e+00 -4.81147726e+00 -7.14183863e+00 | -3.67434394e+00 -4.81147726e+00 -7.14183863e+00 5 2.83890346e+00 4.72363786e+00 -6.17612367e+00 | 2.83890346e+00 4.72363786e+00 -6.17612367e+00 6 -5.64382012e-01 -3.37858522e+00 6.62543452e+00 | -5.64382012e-01 -3.37858522e+00 6.62543452e+00 7 1.39982249e+00 3.46642462e+00 6.69252778e+00 | 1.39982249e+00 3.46642462e+00 6.69252778e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTT (Configuration in file "config-Mn-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)) = -78.24228997562311 2^p V(r_1,...,r_N) = -78.24228997562317 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 -1.77602340e+01 -2.82813855e+01 3.03581320e+01 | -1.77602340e+01 -2.82813855e+01 3.03581320e+01 1 1.72918925e+01 4.22396263e+00 -4.83608394e+00 | 1.72918925e+01 4.22396263e+00 -4.83608394e+00 2 1.65420683e+01 -5.25659759e+00 4.07717010e+00 | 1.65420683e+01 -5.25659759e+00 4.07717010e+00 3 -1.60737268e+01 2.93140205e+01 -2.95992181e+01 | -1.60737268e+01 2.93140205e+01 -2.95992181e+01 4 -1.77602340e+01 -2.82813855e+01 3.03581320e+01 | -1.77602340e+01 -2.82813855e+01 3.03581320e+01 5 1.72918925e+01 4.22396263e+00 -4.83608394e+00 | 1.72918925e+01 4.22396263e+00 -4.83608394e+00 6 1.65420683e+01 -5.25659759e+00 4.07717010e+00 | 1.65420683e+01 -5.25659759e+00 4.07717010e+00 7 -1.60737268e+01 2.93140205e+01 -2.95992181e+01 | -1.60737268e+01 2.93140205e+01 -2.95992181e+01 8 -1.77602340e+01 -2.82813855e+01 3.03581320e+01 | -1.77602340e+01 -2.82813855e+01 3.03581320e+01 9 1.72918925e+01 4.22396263e+00 -4.83608394e+00 | 1.72918925e+01 4.22396263e+00 -4.83608394e+00 10 1.65420683e+01 -5.25659759e+00 4.07717010e+00 | 1.65420683e+01 -5.25659759e+00 4.07717010e+00 11 -1.60737268e+01 2.93140205e+01 -2.95992181e+01 | -1.60737268e+01 2.93140205e+01 -2.95992181e+01 12 -1.77602340e+01 -2.82813855e+01 3.03581320e+01 | -1.77602340e+01 -2.82813855e+01 3.03581320e+01 13 1.72918925e+01 4.22396263e+00 -4.83608394e+00 | 1.72918925e+01 4.22396263e+00 -4.83608394e+00 14 1.65420683e+01 -5.25659759e+00 4.07717010e+00 | 1.65420683e+01 -5.25659759e+00 4.07717010e+00 15 -1.60737268e+01 2.93140205e+01 -2.95992181e+01 | -1.60737268e+01 2.93140205e+01 -2.95992181e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTF (Configuration in file "config-Mn-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)) = -28.678885558447874 2^p V(r_1,...,r_N) = -28.678885558447877 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 -1.53961902e+01 -1.92960760e+00 -1.23804405e+01 | -1.53961902e+01 -1.92960760e+00 -1.23804405e+01 1 4.01435315e+00 -2.77021362e+00 -2.48109923e+00 | 4.01435315e+00 -2.77021362e+00 -2.48109923e+00 2 1.43056586e+01 2.37942568e+00 1.41914431e+01 | 1.43056586e+01 2.37942568e+00 1.41914431e+01 3 -2.92382158e+00 2.32039554e+00 6.70096606e-01 | -2.92382158e+00 2.32039554e+00 6.70096606e-01 4 -1.53961902e+01 -1.92960760e+00 -1.23804405e+01 | -1.53961902e+01 -1.92960760e+00 -1.23804405e+01 5 4.01435315e+00 -2.77021362e+00 -2.48109923e+00 | 4.01435315e+00 -2.77021362e+00 -2.48109923e+00 6 1.43056586e+01 2.37942568e+00 1.41914431e+01 | 1.43056586e+01 2.37942568e+00 1.41914431e+01 7 -2.92382158e+00 2.32039554e+00 6.70096606e-01 | -2.92382158e+00 2.32039554e+00 6.70096606e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FFT (Configuration in file "config-Mn-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)) = -38.902725416848895 2^p V(r_1,...,r_N) = -38.9027254168489 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 -7.41285651e+00 -4.62150578e+00 2.27127843e+00 | -7.41285651e+00 -4.62150578e+00 2.27127843e+00 1 8.00889651e+00 9.05433667e+00 2.14298719e+00 | 8.00889651e+00 9.05433667e+00 2.14298719e+00 2 6.98994498e+00 -1.14136715e+01 -2.39572951e+00 | 6.98994498e+00 -1.14136715e+01 -2.39572951e+00 3 -7.58598497e+00 6.98084065e+00 -2.01853610e+00 | -7.58598497e+00 6.98084065e+00 -2.01853610e+00 4 -7.41285651e+00 -4.62150578e+00 2.27127843e+00 | -7.41285651e+00 -4.62150578e+00 2.27127843e+00 5 8.00889651e+00 9.05433667e+00 2.14298719e+00 | 8.00889651e+00 9.05433667e+00 2.14298719e+00 6 6.98994498e+00 -1.14136715e+01 -2.39572951e+00 | 6.98994498e+00 -1.14136715e+01 -2.39572951e+00 7 -7.58598497e+00 6.98084065e+00 -2.01853610e+00 | -7.58598497e+00 6.98084065e+00 -2.01853610e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-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)) = -983.793074743319 2^p V(r_1,...,r_N) = -983.7930747432995 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 3.79890053e+02 4.60997258e+01 2.64975583e+02 | 3.79890053e+02 4.60997258e+01 2.64975583e+02 1 2.74001272e+02 -7.04642130e+01 -3.77434841e+02 | 2.74001272e+02 -7.04642130e+01 -3.77434841e+02 2 -2.89575013e+02 7.21144846e+01 -1.89157487e+02 | -2.89575013e+02 7.21144846e+01 -1.89157487e+02 3 -3.64316312e+02 -4.77499974e+01 3.01616745e+02 | -3.64316312e+02 -4.77499974e+01 3.01616745e+02 4 3.79890053e+02 4.60997258e+01 2.64975583e+02 | 3.79890053e+02 4.60997258e+01 2.64975583e+02 5 2.74001272e+02 -7.04642130e+01 -3.77434841e+02 | 2.74001272e+02 -7.04642130e+01 -3.77434841e+02 6 -2.89575013e+02 7.21144846e+01 -1.89157487e+02 | -2.89575013e+02 7.21144846e+01 -1.89157487e+02 7 -3.64316312e+02 -4.77499974e+01 3.01616745e+02 | -3.64316312e+02 -4.77499974e+01 3.01616745e+02 8 3.79890053e+02 4.60997258e+01 2.64975583e+02 | 3.79890053e+02 4.60997258e+01 2.64975583e+02 9 2.74001272e+02 -7.04642130e+01 -3.77434841e+02 | 2.74001272e+02 -7.04642130e+01 -3.77434841e+02 10 -2.89575013e+02 7.21144846e+01 -1.89157487e+02 | -2.89575013e+02 7.21144846e+01 -1.89157487e+02 11 -3.64316312e+02 -4.77499974e+01 3.01616745e+02 | -3.64316312e+02 -4.77499974e+01 3.01616745e+02 12 3.79890053e+02 4.60997258e+01 2.64975583e+02 | 3.79890053e+02 4.60997258e+01 2.64975583e+02 13 2.74001272e+02 -7.04642130e+01 -3.77434841e+02 | 2.74001272e+02 -7.04642130e+01 -3.77434841e+02 14 -2.89575013e+02 7.21144846e+01 -1.89157487e+02 | -2.89575013e+02 7.21144846e+01 -1.89157487e+02 15 -3.64316312e+02 -4.77499974e+01 3.01616745e+02 | -3.64316312e+02 -4.77499974e+01 3.01616745e+02 16 3.79890053e+02 4.60997258e+01 2.64975583e+02 | 3.79890053e+02 4.60997258e+01 2.64975583e+02 17 2.74001272e+02 -7.04642130e+01 -3.77434841e+02 | 2.74001272e+02 -7.04642130e+01 -3.77434841e+02 18 -2.89575013e+02 7.21144846e+01 -1.89157487e+02 | -2.89575013e+02 7.21144846e+01 -1.89157487e+02 19 -3.64316312e+02 -4.77499974e+01 3.01616745e+02 | -3.64316312e+02 -4.77499974e+01 3.01616745e+02 20 3.79890053e+02 4.60997258e+01 2.64975583e+02 | 3.79890053e+02 4.60997258e+01 2.64975583e+02 21 2.74001272e+02 -7.04642130e+01 -3.77434841e+02 | 2.74001272e+02 -7.04642130e+01 -3.77434841e+02 22 -2.89575013e+02 7.21144846e+01 -1.89157487e+02 | -2.89575013e+02 7.21144846e+01 -1.89157487e+02 23 -3.64316312e+02 -4.77499974e+01 3.01616745e+02 | -3.64316312e+02 -4.77499974e+01 3.01616745e+02 24 3.79890053e+02 4.60997258e+01 2.64975583e+02 | 3.79890053e+02 4.60997258e+01 2.64975583e+02 25 2.74001272e+02 -7.04642130e+01 -3.77434841e+02 | 2.74001272e+02 -7.04642130e+01 -3.77434841e+02 26 -2.89575013e+02 7.21144846e+01 -1.89157487e+02 | -2.89575013e+02 7.21144846e+01 -1.89157487e+02 27 -3.64316312e+02 -4.77499974e+01 3.01616745e+02 | -3.64316312e+02 -4.77499974e+01 3.01616745e+02 28 3.79890053e+02 4.60997258e+01 2.64975583e+02 | 3.79890053e+02 4.60997258e+01 2.64975583e+02 29 2.74001272e+02 -7.04642130e+01 -3.77434841e+02 | 2.74001272e+02 -7.04642130e+01 -3.77434841e+02 30 -2.89575013e+02 7.21144846e+01 -1.89157487e+02 | -2.89575013e+02 7.21144846e+01 -1.89157487e+02 31 -3.64316312e+02 -4.77499974e+01 3.01616745e+02 | -3.64316312e+02 -4.77499974e+01 3.01616745e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-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)) = -669.9754301198909 2^p V(r_1,...,r_N) = -669.9754301198951 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 2.38329212e+02 -1.47643615e+02 2.36077543e+02 | 2.38329212e+02 -1.47643615e+02 2.36077543e+02 1 -5.60419882e+02 1.82815910e+02 3.63472898e+02 | -5.60419882e+02 1.82815910e+02 3.63472898e+02 2 -1.06373045e+02 4.06125776e+01 -9.18824315e+01 | -1.06373045e+02 4.06125776e+01 -9.18824315e+01 3 4.28463715e+02 -7.57848732e+01 -5.07668009e+02 | 4.28463715e+02 -7.57848732e+01 -5.07668009e+02 4 2.38329212e+02 -1.47643615e+02 2.36077543e+02 | 2.38329212e+02 -1.47643615e+02 2.36077543e+02 5 -5.60419882e+02 1.82815910e+02 3.63472898e+02 | -5.60419882e+02 1.82815910e+02 3.63472898e+02 6 -1.06373045e+02 4.06125776e+01 -9.18824315e+01 | -1.06373045e+02 4.06125776e+01 -9.18824315e+01 7 4.28463715e+02 -7.57848732e+01 -5.07668009e+02 | 4.28463715e+02 -7.57848732e+01 -5.07668009e+02 8 2.38329212e+02 -1.47643615e+02 2.36077543e+02 | 2.38329212e+02 -1.47643615e+02 2.36077543e+02 9 -5.60419882e+02 1.82815910e+02 3.63472898e+02 | -5.60419882e+02 1.82815910e+02 3.63472898e+02 10 -1.06373045e+02 4.06125776e+01 -9.18824315e+01 | -1.06373045e+02 4.06125776e+01 -9.18824315e+01 11 4.28463715e+02 -7.57848732e+01 -5.07668009e+02 | 4.28463715e+02 -7.57848732e+01 -5.07668009e+02 12 2.38329212e+02 -1.47643615e+02 2.36077543e+02 | 2.38329212e+02 -1.47643615e+02 2.36077543e+02 13 -5.60419882e+02 1.82815910e+02 3.63472898e+02 | -5.60419882e+02 1.82815910e+02 3.63472898e+02 14 -1.06373045e+02 4.06125776e+01 -9.18824315e+01 | -1.06373045e+02 4.06125776e+01 -9.18824315e+01 15 4.28463715e+02 -7.57848732e+01 -5.07668009e+02 | 4.28463715e+02 -7.57848732e+01 -5.07668009e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-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)) = -1463.7045889224835 2^p V(r_1,...,r_N) = -1463.7045889224878 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 -4.86990569e+02 6.99922171e+02 6.85810443e+02 | -4.86990569e+02 6.99922171e+02 6.85810443e+02 1 5.60463682e+02 -4.95121534e+02 3.01232771e+02 | 5.60463682e+02 -4.95121534e+02 3.01232771e+02 2 4.92023834e+02 4.58774247e+02 -4.12746654e+02 | 4.92023834e+02 4.58774247e+02 -4.12746654e+02 3 -5.65496946e+02 -6.63574883e+02 -5.74296561e+02 | -5.65496946e+02 -6.63574883e+02 -5.74296561e+02 4 -4.86990569e+02 6.99922171e+02 6.85810443e+02 | -4.86990569e+02 6.99922171e+02 6.85810443e+02 5 5.60463682e+02 -4.95121534e+02 3.01232771e+02 | 5.60463682e+02 -4.95121534e+02 3.01232771e+02 6 4.92023834e+02 4.58774247e+02 -4.12746654e+02 | 4.92023834e+02 4.58774247e+02 -4.12746654e+02 7 -5.65496946e+02 -6.63574883e+02 -5.74296561e+02 | -5.65496946e+02 -6.63574883e+02 -5.74296561e+02 8 -4.86990569e+02 6.99922171e+02 6.85810443e+02 | -4.86990569e+02 6.99922171e+02 6.85810443e+02 9 5.60463682e+02 -4.95121534e+02 3.01232771e+02 | 5.60463682e+02 -4.95121534e+02 3.01232771e+02 10 4.92023834e+02 4.58774247e+02 -4.12746654e+02 | 4.92023834e+02 4.58774247e+02 -4.12746654e+02 11 -5.65496946e+02 -6.63574883e+02 -5.74296561e+02 | -5.65496946e+02 -6.63574883e+02 -5.74296561e+02 12 -4.86990569e+02 6.99922171e+02 6.85810443e+02 | -4.86990569e+02 6.99922171e+02 6.85810443e+02 13 5.60463682e+02 -4.95121534e+02 3.01232771e+02 | 5.60463682e+02 -4.95121534e+02 3.01232771e+02 14 4.92023834e+02 4.58774247e+02 -4.12746654e+02 | 4.92023834e+02 4.58774247e+02 -4.12746654e+02 15 -5.65496946e+02 -6.63574883e+02 -5.74296561e+02 | -5.65496946e+02 -6.63574883e+02 -5.74296561e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-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)) = -912.0761748046315 2^p V(r_1,...,r_N) = -912.0761748046322 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 6.77871682e+02 5.07075783e+02 6.26098444e+02 | 6.77871682e+02 5.07075783e+02 6.26098444e+02 1 -4.52243015e+02 -1.11003085e+03 6.56200838e+02 | -4.52243015e+02 -1.11003085e+03 6.56200838e+02 2 -4.57853796e+02 8.97043549e+02 -8.89644358e+02 | -4.57853796e+02 8.97043549e+02 -8.89644358e+02 3 2.32225128e+02 -2.94088479e+02 -3.92654923e+02 | 2.32225128e+02 -2.94088479e+02 -3.92654923e+02 4 6.77871682e+02 5.07075783e+02 6.26098444e+02 | 6.77871682e+02 5.07075783e+02 6.26098444e+02 5 -4.52243015e+02 -1.11003085e+03 6.56200838e+02 | -4.52243015e+02 -1.11003085e+03 6.56200838e+02 6 -4.57853796e+02 8.97043549e+02 -8.89644358e+02 | -4.57853796e+02 8.97043549e+02 -8.89644358e+02 7 2.32225128e+02 -2.94088479e+02 -3.92654923e+02 | 2.32225128e+02 -2.94088479e+02 -3.92654923e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-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)) = -690.4782496154293 2^p V(r_1,...,r_N) = -690.4782496154304 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 2.11486817e+02 2.61554881e+02 -6.93846337e+01 | 2.11486817e+02 2.61554881e+02 -6.93846337e+01 1 -2.94682135e+02 -4.15151261e+02 1.99665889e+02 | -2.94682135e+02 -4.15151261e+02 1.99665889e+02 2 -4.07907161e+02 5.26326959e+02 -2.57307659e+02 | -4.07907161e+02 5.26326959e+02 -2.57307659e+02 3 4.91102479e+02 -3.72730578e+02 1.27026403e+02 | 4.91102479e+02 -3.72730578e+02 1.27026403e+02 4 2.11486817e+02 2.61554881e+02 -6.93846337e+01 | 2.11486817e+02 2.61554881e+02 -6.93846337e+01 5 -2.94682135e+02 -4.15151261e+02 1.99665889e+02 | -2.94682135e+02 -4.15151261e+02 1.99665889e+02 6 -4.07907161e+02 5.26326959e+02 -2.57307659e+02 | -4.07907161e+02 5.26326959e+02 -2.57307659e+02 7 4.91102479e+02 -3.72730578e+02 1.27026403e+02 | 4.91102479e+02 -3.72730578e+02 1.27026403e+02 8 2.11486817e+02 2.61554881e+02 -6.93846337e+01 | 2.11486817e+02 2.61554881e+02 -6.93846337e+01 9 -2.94682135e+02 -4.15151261e+02 1.99665889e+02 | -2.94682135e+02 -4.15151261e+02 1.99665889e+02 10 -4.07907161e+02 5.26326959e+02 -2.57307659e+02 | -4.07907161e+02 5.26326959e+02 -2.57307659e+02 11 4.91102479e+02 -3.72730578e+02 1.27026403e+02 | 4.91102479e+02 -3.72730578e+02 1.27026403e+02 12 2.11486817e+02 2.61554881e+02 -6.93846337e+01 | 2.11486817e+02 2.61554881e+02 -6.93846337e+01 13 -2.94682135e+02 -4.15151261e+02 1.99665889e+02 | -2.94682135e+02 -4.15151261e+02 1.99665889e+02 14 -4.07907161e+02 5.26326959e+02 -2.57307659e+02 | -4.07907161e+02 5.26326959e+02 -2.57307659e+02 15 4.91102479e+02 -3.72730578e+02 1.27026403e+02 | 4.91102479e+02 -3.72730578e+02 1.27026403e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-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)) = -1210.7158450585534 2^p V(r_1,...,r_N) = -1210.715845058553 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 6.40356154e+02 1.32505745e+03 8.86468412e+02 | 6.40356154e+02 1.32505745e+03 8.86468412e+02 1 -1.07940700e+03 -6.52316418e+02 5.84586061e+02 | -1.07940700e+03 -6.52316418e+02 5.84586061e+02 2 -2.01060256e+02 1.83411321e+02 -1.17902057e+02 | -2.01060256e+02 1.83411321e+02 -1.17902057e+02 3 6.40111105e+02 -8.56152351e+02 -1.35315242e+03 | 6.40111105e+02 -8.56152351e+02 -1.35315242e+03 4 6.40356154e+02 1.32505745e+03 8.86468412e+02 | 6.40356154e+02 1.32505745e+03 8.86468412e+02 5 -1.07940700e+03 -6.52316418e+02 5.84586061e+02 | -1.07940700e+03 -6.52316418e+02 5.84586061e+02 6 -2.01060256e+02 1.83411321e+02 -1.17902057e+02 | -2.01060256e+02 1.83411321e+02 -1.17902057e+02 7 6.40111105e+02 -8.56152351e+02 -1.35315242e+03 | 6.40111105e+02 -8.56152351e+02 -1.35315242e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-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)) = -224.33242404790542 2^p V(r_1,...,r_N) = -224.33242404790536 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 3.37593287e+02 1.80542820e+02 -4.59584999e+02 | 3.37593287e+02 1.80542820e+02 -4.59584999e+02 1 -1.15668626e+02 -5.19340552e+01 1.50966413e+02 | -1.15668626e+02 -5.19340552e+01 1.50966413e+02 2 -3.56178058e+02 1.27368631e+02 2.75773760e+02 | -3.56178058e+02 1.27368631e+02 2.75773760e+02 3 1.34253396e+02 -2.55977396e+02 3.28448268e+01 | 1.34253396e+02 -2.55977396e+02 3.28448268e+01 4 3.37593287e+02 1.80542820e+02 -4.59584999e+02 | 3.37593287e+02 1.80542820e+02 -4.59584999e+02 5 -1.15668626e+02 -5.19340552e+01 1.50966413e+02 | -1.15668626e+02 -5.19340552e+01 1.50966413e+02 6 -3.56178058e+02 1.27368631e+02 2.75773760e+02 | -3.56178058e+02 1.27368631e+02 2.75773760e+02 7 1.34253396e+02 -2.55977396e+02 3.28448268e+01 | 1.34253396e+02 -2.55977396e+02 3.28448268e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mn Pd, PBC = TTT (Configuration in file "config-AlMnPd-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)) = 56.064103215009844 2^p V(r_1,...,r_N) = 56.06410321500979 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 4.48890841e+00 -1.82681330e+01 -3.73783765e+01 | 4.48890841e+00 -1.82681330e+01 -3.73783765e+01 1 2.10345566e+01 -7.52100799e+00 -4.61790059e-01 | 2.10345566e+01 -7.52100799e+00 -4.61790059e-01 2 -1.15626041e+01 -8.69012815e+00 1.91688699e+01 | -1.15626041e+01 -8.69012815e+00 1.91688699e+01 3 -1.39608609e+01 3.44792691e+01 1.86712966e+01 | -1.39608609e+01 3.44792691e+01 1.86712966e+01 4 4.48890841e+00 -1.82681330e+01 -3.73783765e+01 | 4.48890841e+00 -1.82681330e+01 -3.73783765e+01 5 2.10345566e+01 -7.52100799e+00 -4.61790059e-01 | 2.10345566e+01 -7.52100799e+00 -4.61790059e-01 6 -1.15626041e+01 -8.69012815e+00 1.91688699e+01 | -1.15626041e+01 -8.69012815e+00 1.91688699e+01 7 -1.39608609e+01 3.44792691e+01 1.86712966e+01 | -1.39608609e+01 3.44792691e+01 1.86712966e+01 8 4.48890841e+00 -1.82681330e+01 -3.73783765e+01 | 4.48890841e+00 -1.82681330e+01 -3.73783765e+01 9 2.10345566e+01 -7.52100799e+00 -4.61790059e-01 | 2.10345566e+01 -7.52100799e+00 -4.61790059e-01 10 -1.15626041e+01 -8.69012815e+00 1.91688699e+01 | -1.15626041e+01 -8.69012815e+00 1.91688699e+01 11 -1.39608609e+01 3.44792691e+01 1.86712966e+01 | -1.39608609e+01 3.44792691e+01 1.86712966e+01 12 4.48890841e+00 -1.82681330e+01 -3.73783765e+01 | 4.48890841e+00 -1.82681330e+01 -3.73783765e+01 13 2.10345566e+01 -7.52100799e+00 -4.61790059e-01 | 2.10345566e+01 -7.52100799e+00 -4.61790059e-01 14 -1.15626041e+01 -8.69012815e+00 1.91688699e+01 | -1.15626041e+01 -8.69012815e+00 1.91688699e+01 15 -1.39608609e+01 3.44792691e+01 1.86712966e+01 | -1.39608609e+01 3.44792691e+01 1.86712966e+01 16 4.48890841e+00 -1.82681330e+01 -3.73783765e+01 | 4.48890841e+00 -1.82681330e+01 -3.73783765e+01 17 2.10345566e+01 -7.52100799e+00 -4.61790059e-01 | 2.10345566e+01 -7.52100799e+00 -4.61790059e-01 18 -1.15626041e+01 -8.69012815e+00 1.91688699e+01 | -1.15626041e+01 -8.69012815e+00 1.91688699e+01 19 -1.39608609e+01 3.44792691e+01 1.86712966e+01 | -1.39608609e+01 3.44792691e+01 1.86712966e+01 20 4.48890841e+00 -1.82681330e+01 -3.73783765e+01 | 4.48890841e+00 -1.82681330e+01 -3.73783765e+01 21 2.10345566e+01 -7.52100799e+00 -4.61790059e-01 | 2.10345566e+01 -7.52100799e+00 -4.61790059e-01 22 -1.15626041e+01 -8.69012815e+00 1.91688699e+01 | -1.15626041e+01 -8.69012815e+00 1.91688699e+01 23 -1.39608609e+01 3.44792691e+01 1.86712966e+01 | -1.39608609e+01 3.44792691e+01 1.86712966e+01 24 4.48890841e+00 -1.82681330e+01 -3.73783765e+01 | 4.48890841e+00 -1.82681330e+01 -3.73783765e+01 25 2.10345566e+01 -7.52100799e+00 -4.61790059e-01 | 2.10345566e+01 -7.52100799e+00 -4.61790059e-01 26 -1.15626041e+01 -8.69012815e+00 1.91688699e+01 | -1.15626041e+01 -8.69012815e+00 1.91688699e+01 27 -1.39608609e+01 3.44792691e+01 1.86712966e+01 | -1.39608609e+01 3.44792691e+01 1.86712966e+01 28 4.48890841e+00 -1.82681330e+01 -3.73783765e+01 | 4.48890841e+00 -1.82681330e+01 -3.73783765e+01 29 2.10345566e+01 -7.52100799e+00 -4.61790059e-01 | 2.10345566e+01 -7.52100799e+00 -4.61790059e-01 30 -1.15626041e+01 -8.69012815e+00 1.91688699e+01 | -1.15626041e+01 -8.69012815e+00 1.91688699e+01 31 -1.39608609e+01 3.44792691e+01 1.86712966e+01 | -1.39608609e+01 3.44792691e+01 1.86712966e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mn Pd, PBC = TTF (Configuration in file "config-AlMnPd-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)) = -62.9451621826318 2^p V(r_1,...,r_N) = -62.945162182631584 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 3.55614180e+01 3.24446620e+01 7.39718773e+01 | 3.55614180e+01 3.24446620e+01 7.39718773e+01 1 -4.20488156e+01 -1.54799950e+01 4.11487560e+01 | -4.20488156e+01 -1.54799950e+01 4.11487560e+01 2 -2.24656730e+01 -2.63406382e+01 -8.53718573e+01 | -2.24656730e+01 -2.63406382e+01 -8.53718573e+01 3 2.89530706e+01 9.37597119e+00 -2.97487760e+01 | 2.89530706e+01 9.37597119e+00 -2.97487760e+01 4 3.55614180e+01 3.24446620e+01 7.39718773e+01 | 3.55614180e+01 3.24446620e+01 7.39718773e+01 5 -4.20488156e+01 -1.54799950e+01 4.11487560e+01 | -4.20488156e+01 -1.54799950e+01 4.11487560e+01 6 -2.24656730e+01 -2.63406382e+01 -8.53718573e+01 | -2.24656730e+01 -2.63406382e+01 -8.53718573e+01 7 2.89530706e+01 9.37597119e+00 -2.97487760e+01 | 2.89530706e+01 9.37597119e+00 -2.97487760e+01 8 3.55614180e+01 3.24446620e+01 7.39718773e+01 | 3.55614180e+01 3.24446620e+01 7.39718773e+01 9 -4.20488156e+01 -1.54799950e+01 4.11487560e+01 | -4.20488156e+01 -1.54799950e+01 4.11487560e+01 10 -2.24656730e+01 -2.63406382e+01 -8.53718573e+01 | -2.24656730e+01 -2.63406382e+01 -8.53718573e+01 11 2.89530706e+01 9.37597119e+00 -2.97487760e+01 | 2.89530706e+01 9.37597119e+00 -2.97487760e+01 12 3.55614180e+01 3.24446620e+01 7.39718773e+01 | 3.55614180e+01 3.24446620e+01 7.39718773e+01 13 -4.20488156e+01 -1.54799950e+01 4.11487560e+01 | -4.20488156e+01 -1.54799950e+01 4.11487560e+01 14 -2.24656730e+01 -2.63406382e+01 -8.53718573e+01 | -2.24656730e+01 -2.63406382e+01 -8.53718573e+01 15 2.89530706e+01 9.37597119e+00 -2.97487760e+01 | 2.89530706e+01 9.37597119e+00 -2.97487760e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mn Pd, PBC = TFT (Configuration in file "config-AlMnPd-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)) = -149.8530764530973 2^p V(r_1,...,r_N) = -149.85307645309646 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 -1.22621092e+02 2.70797723e+01 1.46723656e+02 | -1.22621092e+02 2.70797723e+01 1.46723656e+02 1 1.18912088e+01 -2.20901254e+01 2.23091179e+01 | 1.18912088e+01 -2.20901254e+01 2.23091179e+01 2 1.59369642e+01 8.20876885e+01 -1.68113218e+02 | 1.59369642e+01 8.20876885e+01 -1.68113218e+02 3 9.47929190e+01 -8.70773354e+01 -9.19556369e-01 | 9.47929190e+01 -8.70773354e+01 -9.19556369e-01 4 -1.22621092e+02 2.70797723e+01 1.46723656e+02 | -1.22621092e+02 2.70797723e+01 1.46723656e+02 5 1.18912088e+01 -2.20901254e+01 2.23091179e+01 | 1.18912088e+01 -2.20901254e+01 2.23091179e+01 6 1.59369642e+01 8.20876885e+01 -1.68113218e+02 | 1.59369642e+01 8.20876885e+01 -1.68113218e+02 7 9.47929190e+01 -8.70773354e+01 -9.19556369e-01 | 9.47929190e+01 -8.70773354e+01 -9.19556369e-01 8 -1.22621092e+02 2.70797723e+01 1.46723656e+02 | -1.22621092e+02 2.70797723e+01 1.46723656e+02 9 1.18912088e+01 -2.20901254e+01 2.23091179e+01 | 1.18912088e+01 -2.20901254e+01 2.23091179e+01 10 1.59369642e+01 8.20876885e+01 -1.68113218e+02 | 1.59369642e+01 8.20876885e+01 -1.68113218e+02 11 9.47929190e+01 -8.70773354e+01 -9.19556369e-01 | 9.47929190e+01 -8.70773354e+01 -9.19556369e-01 12 -1.22621092e+02 2.70797723e+01 1.46723656e+02 | -1.22621092e+02 2.70797723e+01 1.46723656e+02 13 1.18912088e+01 -2.20901254e+01 2.23091179e+01 | 1.18912088e+01 -2.20901254e+01 2.23091179e+01 14 1.59369642e+01 8.20876885e+01 -1.68113218e+02 | 1.59369642e+01 8.20876885e+01 -1.68113218e+02 15 9.47929190e+01 -8.70773354e+01 -9.19556369e-01 | 9.47929190e+01 -8.70773354e+01 -9.19556369e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mn Pd, PBC = TFF (Configuration in file "config-AlMnPd-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)) = -12.29020519050935 2^p V(r_1,...,r_N) = -12.290205190509315 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 9.43764811e-01 8.03642951e+01 7.25243584e+01 | 9.43764811e-01 8.03642951e+01 7.25243584e+01 1 -1.38814758e+01 -1.21178808e+01 -1.64306687e+01 | -1.38814758e+01 -1.21178808e+01 -1.64306687e+01 2 -2.34239912e+00 -1.24831889e+01 8.51431784e+00 | -2.34239912e+00 -1.24831889e+01 8.51431784e+00 3 1.52801101e+01 -5.57632254e+01 -6.46080075e+01 | 1.52801101e+01 -5.57632254e+01 -6.46080075e+01 4 9.43764811e-01 8.03642951e+01 7.25243584e+01 | 9.43764811e-01 8.03642951e+01 7.25243584e+01 5 -1.38814758e+01 -1.21178808e+01 -1.64306687e+01 | -1.38814758e+01 -1.21178808e+01 -1.64306687e+01 6 -2.34239912e+00 -1.24831889e+01 8.51431784e+00 | -2.34239912e+00 -1.24831889e+01 8.51431784e+00 7 1.52801101e+01 -5.57632254e+01 -6.46080075e+01 | 1.52801101e+01 -5.57632254e+01 -6.46080075e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mn Pd, PBC = FTT (Configuration in file "config-AlMnPd-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)) = -463.99856389401344 2^p V(r_1,...,r_N) = -463.9985638940153 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 9.96291222e+01 -1.26691076e+02 5.57966388e+00 | 9.96291222e+01 -1.26691076e+02 5.57966388e+00 1 -4.69504528e+02 6.63894642e+01 -3.08243287e+02 | -4.69504528e+02 6.63894642e+01 -3.08243287e+02 2 -8.03485242e+01 1.23137345e+02 2.45819357e+01 | -8.03485242e+01 1.23137345e+02 2.45819357e+01 3 4.50223930e+02 -6.28357333e+01 2.78081688e+02 | 4.50223930e+02 -6.28357333e+01 2.78081688e+02 4 9.96291222e+01 -1.26691076e+02 5.57966388e+00 | 9.96291222e+01 -1.26691076e+02 5.57966388e+00 5 -4.69504528e+02 6.63894642e+01 -3.08243287e+02 | -4.69504528e+02 6.63894642e+01 -3.08243287e+02 6 -8.03485242e+01 1.23137345e+02 2.45819357e+01 | -8.03485242e+01 1.23137345e+02 2.45819357e+01 7 4.50223930e+02 -6.28357333e+01 2.78081688e+02 | 4.50223930e+02 -6.28357333e+01 2.78081688e+02 8 9.96291222e+01 -1.26691076e+02 5.57966388e+00 | 9.96291222e+01 -1.26691076e+02 5.57966388e+00 9 -4.69504528e+02 6.63894642e+01 -3.08243287e+02 | -4.69504528e+02 6.63894642e+01 -3.08243287e+02 10 -8.03485242e+01 1.23137345e+02 2.45819357e+01 | -8.03485242e+01 1.23137345e+02 2.45819357e+01 11 4.50223930e+02 -6.28357333e+01 2.78081688e+02 | 4.50223930e+02 -6.28357333e+01 2.78081688e+02 12 9.96291222e+01 -1.26691076e+02 5.57966388e+00 | 9.96291222e+01 -1.26691076e+02 5.57966388e+00 13 -4.69504528e+02 6.63894642e+01 -3.08243287e+02 | -4.69504528e+02 6.63894642e+01 -3.08243287e+02 14 -8.03485242e+01 1.23137345e+02 2.45819357e+01 | -8.03485242e+01 1.23137345e+02 2.45819357e+01 15 4.50223930e+02 -6.28357333e+01 2.78081688e+02 | 4.50223930e+02 -6.28357333e+01 2.78081688e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mn Pd, PBC = FTF (Configuration in file "config-AlMnPd-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)) = -48.640986093237004 2^p V(r_1,...,r_N) = -48.640986093237004 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 2.03738886e+01 -9.28772949e+01 1.32278965e+02 | 2.03738886e+01 -9.28772949e+01 1.32278965e+02 1 2.03657335e+01 -5.34755729e+01 2.25157213e+01 | 2.03657335e+01 -5.34755729e+01 2.25157213e+01 2 -7.85818007e+00 4.76924367e+01 -5.69354763e+01 | -7.85818007e+00 4.76924367e+01 -5.69354763e+01 3 -3.28814420e+01 9.86604311e+01 -9.78592100e+01 | -3.28814420e+01 9.86604311e+01 -9.78592100e+01 4 2.03738886e+01 -9.28772949e+01 1.32278965e+02 | 2.03738886e+01 -9.28772949e+01 1.32278965e+02 5 2.03657335e+01 -5.34755729e+01 2.25157213e+01 | 2.03657335e+01 -5.34755729e+01 2.25157213e+01 6 -7.85818007e+00 4.76924367e+01 -5.69354763e+01 | -7.85818007e+00 4.76924367e+01 -5.69354763e+01 7 -3.28814420e+01 9.86604311e+01 -9.78592100e+01 | -3.28814420e+01 9.86604311e+01 -9.78592100e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mn Pd, PBC = FFT (Configuration in file "config-AlMnPd-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)) = -101.380238295004 2^p V(r_1,...,r_N) = -101.380238295004 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 4.23041868e+01 1.16257151e+02 -1.29944379e+02 | 4.23041868e+01 1.16257151e+02 -1.29944379e+02 1 -1.23258899e+02 -5.14309649e+01 -1.20018862e+02 | -1.23258899e+02 -5.14309649e+01 -1.20018862e+02 2 -1.62047580e+02 1.17212052e+02 3.95578484e+01 | -1.62047580e+02 1.17212052e+02 3.95578484e+01 3 2.43002292e+02 -1.82038239e+02 2.10405392e+02 | 2.43002292e+02 -1.82038239e+02 2.10405392e+02 4 4.23041868e+01 1.16257151e+02 -1.29944379e+02 | 4.23041868e+01 1.16257151e+02 -1.29944379e+02 5 -1.23258899e+02 -5.14309649e+01 -1.20018862e+02 | -1.23258899e+02 -5.14309649e+01 -1.20018862e+02 6 -1.62047580e+02 1.17212052e+02 3.95578484e+01 | -1.62047580e+02 1.17212052e+02 3.95578484e+01 7 2.43002292e+02 -1.82038239e+02 2.10405392e+02 | 2.43002292e+02 -1.82038239e+02 2.10405392e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-11-30 10:14:21) ===