Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:16:10) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005 Supported species : Cu Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 21.53636496020651 2^p V(r_1,...,r_N) = 21.53636496020631 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 2.24427923e+01 -2.53334084e+01 4.07773527e-01 | 2.24427923e+01 -2.53334084e+01 4.07773527e-01 1 -3.09325663e+01 2.32278275e+01 -4.63601405e+00 | -3.09325663e+01 2.32278275e+01 -4.63601405e+00 2 -2.33253805e-01 -1.65173639e+00 1.44063722e+00 | -2.33253805e-01 -1.65173639e+00 1.44063722e+00 3 8.72302785e+00 3.75731733e+00 2.78760330e+00 | 8.72302785e+00 3.75731733e+00 2.78760330e+00 4 2.24427923e+01 -2.53334084e+01 4.07773527e-01 | 2.24427923e+01 -2.53334084e+01 4.07773527e-01 5 -3.09325663e+01 2.32278275e+01 -4.63601405e+00 | -3.09325663e+01 2.32278275e+01 -4.63601405e+00 6 -2.33253805e-01 -1.65173639e+00 1.44063722e+00 | -2.33253805e-01 -1.65173639e+00 1.44063722e+00 7 8.72302785e+00 3.75731733e+00 2.78760330e+00 | 8.72302785e+00 3.75731733e+00 2.78760330e+00 8 2.24427923e+01 -2.53334084e+01 4.07773527e-01 | 2.24427923e+01 -2.53334084e+01 4.07773527e-01 9 -3.09325663e+01 2.32278275e+01 -4.63601405e+00 | -3.09325663e+01 2.32278275e+01 -4.63601405e+00 10 -2.33253805e-01 -1.65173639e+00 1.44063722e+00 | -2.33253805e-01 -1.65173639e+00 1.44063722e+00 11 8.72302785e+00 3.75731733e+00 2.78760330e+00 | 8.72302785e+00 3.75731733e+00 2.78760330e+00 12 2.24427923e+01 -2.53334084e+01 4.07773527e-01 | 2.24427923e+01 -2.53334084e+01 4.07773527e-01 13 -3.09325663e+01 2.32278275e+01 -4.63601405e+00 | -3.09325663e+01 2.32278275e+01 -4.63601405e+00 14 -2.33253805e-01 -1.65173639e+00 1.44063722e+00 | -2.33253805e-01 -1.65173639e+00 1.44063722e+00 15 8.72302785e+00 3.75731733e+00 2.78760330e+00 | 8.72302785e+00 3.75731733e+00 2.78760330e+00 16 2.24427923e+01 -2.53334084e+01 4.07773527e-01 | 2.24427923e+01 -2.53334084e+01 4.07773527e-01 17 -3.09325663e+01 2.32278275e+01 -4.63601405e+00 | -3.09325663e+01 2.32278275e+01 -4.63601405e+00 18 -2.33253805e-01 -1.65173639e+00 1.44063722e+00 | -2.33253805e-01 -1.65173639e+00 1.44063722e+00 19 8.72302785e+00 3.75731733e+00 2.78760330e+00 | 8.72302785e+00 3.75731733e+00 2.78760330e+00 20 2.24427923e+01 -2.53334084e+01 4.07773527e-01 | 2.24427923e+01 -2.53334084e+01 4.07773527e-01 21 -3.09325663e+01 2.32278275e+01 -4.63601405e+00 | -3.09325663e+01 2.32278275e+01 -4.63601405e+00 22 -2.33253805e-01 -1.65173639e+00 1.44063722e+00 | -2.33253805e-01 -1.65173639e+00 1.44063722e+00 23 8.72302785e+00 3.75731733e+00 2.78760330e+00 | 8.72302785e+00 3.75731733e+00 2.78760330e+00 24 2.24427923e+01 -2.53334084e+01 4.07773527e-01 | 2.24427923e+01 -2.53334084e+01 4.07773527e-01 25 -3.09325663e+01 2.32278275e+01 -4.63601405e+00 | -3.09325663e+01 2.32278275e+01 -4.63601405e+00 26 -2.33253805e-01 -1.65173639e+00 1.44063722e+00 | -2.33253805e-01 -1.65173639e+00 1.44063722e+00 27 8.72302785e+00 3.75731733e+00 2.78760330e+00 | 8.72302785e+00 3.75731733e+00 2.78760330e+00 28 2.24427923e+01 -2.53334084e+01 4.07773527e-01 | 2.24427923e+01 -2.53334084e+01 4.07773527e-01 29 -3.09325663e+01 2.32278275e+01 -4.63601405e+00 | -3.09325663e+01 2.32278275e+01 -4.63601405e+00 30 -2.33253805e-01 -1.65173639e+00 1.44063722e+00 | -2.33253805e-01 -1.65173639e+00 1.44063722e+00 31 8.72302785e+00 3.75731733e+00 2.78760330e+00 | 8.72302785e+00 3.75731733e+00 2.78760330e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 25.93985391705596 2^p V(r_1,...,r_N) = 25.93985391705608 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 3.29817539e+01 5.07645364e+01 -2.79674195e+01 | 3.29817539e+01 5.07645364e+01 -2.79674195e+01 1 -4.56777398e+01 -2.92816287e+01 -2.08478201e+01 | -4.56777398e+01 -2.92816287e+01 -2.08478201e+01 2 -1.29720528e+01 -1.27489640e+01 7.05641188e+00 | -1.29720528e+01 -1.27489640e+01 7.05641188e+00 3 2.56680387e+01 -8.73394367e+00 4.17588277e+01 | 2.56680387e+01 -8.73394367e+00 4.17588277e+01 4 3.29817539e+01 5.07645364e+01 -2.79674195e+01 | 3.29817539e+01 5.07645364e+01 -2.79674195e+01 5 -4.56777398e+01 -2.92816287e+01 -2.08478201e+01 | -4.56777398e+01 -2.92816287e+01 -2.08478201e+01 6 -1.29720528e+01 -1.27489640e+01 7.05641188e+00 | -1.29720528e+01 -1.27489640e+01 7.05641188e+00 7 2.56680387e+01 -8.73394367e+00 4.17588277e+01 | 2.56680387e+01 -8.73394367e+00 4.17588277e+01 8 3.29817539e+01 5.07645364e+01 -2.79674195e+01 | 3.29817539e+01 5.07645364e+01 -2.79674195e+01 9 -4.56777398e+01 -2.92816287e+01 -2.08478201e+01 | -4.56777398e+01 -2.92816287e+01 -2.08478201e+01 10 -1.29720528e+01 -1.27489640e+01 7.05641188e+00 | -1.29720528e+01 -1.27489640e+01 7.05641188e+00 11 2.56680387e+01 -8.73394367e+00 4.17588277e+01 | 2.56680387e+01 -8.73394367e+00 4.17588277e+01 12 3.29817539e+01 5.07645364e+01 -2.79674195e+01 | 3.29817539e+01 5.07645364e+01 -2.79674195e+01 13 -4.56777398e+01 -2.92816287e+01 -2.08478201e+01 | -4.56777398e+01 -2.92816287e+01 -2.08478201e+01 14 -1.29720528e+01 -1.27489640e+01 7.05641188e+00 | -1.29720528e+01 -1.27489640e+01 7.05641188e+00 15 2.56680387e+01 -8.73394367e+00 4.17588277e+01 | 2.56680387e+01 -8.73394367e+00 4.17588277e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = 4.293896276975625 2^p V(r_1,...,r_N) = 4.293896276975621 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 1.58817282e+01 -1.72699197e+01 -2.31242060e+01 | 1.58817282e+01 -1.72699197e+01 -2.31242060e+01 1 -1.36065783e+01 1.04581287e+01 -4.33176677e+00 | -1.36065783e+01 1.04581287e+01 -4.33176677e+00 2 -3.04214259e+01 -2.58073746e+01 7.38147916e+00 | -3.04214259e+01 -2.58073746e+01 7.38147916e+00 3 2.81462759e+01 3.26191656e+01 2.00744936e+01 | 2.81462759e+01 3.26191656e+01 2.00744936e+01 4 1.58817282e+01 -1.72699197e+01 -2.31242060e+01 | 1.58817282e+01 -1.72699197e+01 -2.31242060e+01 5 -1.36065783e+01 1.04581287e+01 -4.33176677e+00 | -1.36065783e+01 1.04581287e+01 -4.33176677e+00 6 -3.04214259e+01 -2.58073746e+01 7.38147916e+00 | -3.04214259e+01 -2.58073746e+01 7.38147916e+00 7 2.81462759e+01 3.26191656e+01 2.00744936e+01 | 2.81462759e+01 3.26191656e+01 2.00744936e+01 8 1.58817282e+01 -1.72699197e+01 -2.31242060e+01 | 1.58817282e+01 -1.72699197e+01 -2.31242060e+01 9 -1.36065783e+01 1.04581287e+01 -4.33176677e+00 | -1.36065783e+01 1.04581287e+01 -4.33176677e+00 10 -3.04214259e+01 -2.58073746e+01 7.38147916e+00 | -3.04214259e+01 -2.58073746e+01 7.38147916e+00 11 2.81462759e+01 3.26191656e+01 2.00744936e+01 | 2.81462759e+01 3.26191656e+01 2.00744936e+01 12 1.58817282e+01 -1.72699197e+01 -2.31242060e+01 | 1.58817282e+01 -1.72699197e+01 -2.31242060e+01 13 -1.36065783e+01 1.04581287e+01 -4.33176677e+00 | -1.36065783e+01 1.04581287e+01 -4.33176677e+00 14 -3.04214259e+01 -2.58073746e+01 7.38147916e+00 | -3.04214259e+01 -2.58073746e+01 7.38147916e+00 15 2.81462759e+01 3.26191656e+01 2.00744936e+01 | 2.81462759e+01 3.26191656e+01 2.00744936e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = -7.385819102985436 2^p V(r_1,...,r_N) = -7.385819102985436 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 6.87678727e+00 -1.54609538e+01 -8.70725372e+00 | 6.87678727e+00 -1.54609538e+01 -8.70725372e+00 1 -1.10926148e+01 1.03669756e+01 -6.53000521e+00 | -1.10926148e+01 1.03669756e+01 -6.53000521e+00 2 -1.54502716e+01 -1.50396752e+01 5.68978018e+00 | -1.54502716e+01 -1.50396752e+01 5.68978018e+00 3 1.96660991e+01 2.01336533e+01 9.54747874e+00 | 1.96660991e+01 2.01336533e+01 9.54747874e+00 4 6.87678727e+00 -1.54609538e+01 -8.70725372e+00 | 6.87678727e+00 -1.54609538e+01 -8.70725372e+00 5 -1.10926148e+01 1.03669756e+01 -6.53000521e+00 | -1.10926148e+01 1.03669756e+01 -6.53000521e+00 6 -1.54502716e+01 -1.50396752e+01 5.68978018e+00 | -1.54502716e+01 -1.50396752e+01 5.68978018e+00 7 1.96660991e+01 2.01336533e+01 9.54747874e+00 | 1.96660991e+01 2.01336533e+01 9.54747874e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = 7.324389573498353 2^p V(r_1,...,r_N) = 7.324389573498387 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 -5.66733232e+00 -8.08540383e+00 -7.01025784e+00 | -5.66733232e+00 -8.08540383e+00 -7.01025784e+00 1 3.65690319e-01 -3.41270748e+01 3.46866466e+01 | 3.65690319e-01 -3.41270748e+01 3.46866466e+01 2 1.20630529e+01 3.53116974e+01 -3.68424440e+01 | 1.20630529e+01 3.53116974e+01 -3.68424440e+01 3 -6.76141090e+00 6.90078121e+00 9.16605522e+00 | -6.76141090e+00 6.90078121e+00 9.16605522e+00 4 -5.66733232e+00 -8.08540383e+00 -7.01025784e+00 | -5.66733232e+00 -8.08540383e+00 -7.01025784e+00 5 3.65690319e-01 -3.41270748e+01 3.46866466e+01 | 3.65690319e-01 -3.41270748e+01 3.46866466e+01 6 1.20630529e+01 3.53116974e+01 -3.68424440e+01 | 1.20630529e+01 3.53116974e+01 -3.68424440e+01 7 -6.76141090e+00 6.90078121e+00 9.16605522e+00 | -6.76141090e+00 6.90078121e+00 9.16605522e+00 8 -5.66733232e+00 -8.08540383e+00 -7.01025784e+00 | -5.66733232e+00 -8.08540383e+00 -7.01025784e+00 9 3.65690319e-01 -3.41270748e+01 3.46866466e+01 | 3.65690319e-01 -3.41270748e+01 3.46866466e+01 10 1.20630529e+01 3.53116974e+01 -3.68424440e+01 | 1.20630529e+01 3.53116974e+01 -3.68424440e+01 11 -6.76141090e+00 6.90078121e+00 9.16605522e+00 | -6.76141090e+00 6.90078121e+00 9.16605522e+00 12 -5.66733232e+00 -8.08540383e+00 -7.01025784e+00 | -5.66733232e+00 -8.08540383e+00 -7.01025784e+00 13 3.65690319e-01 -3.41270748e+01 3.46866466e+01 | 3.65690319e-01 -3.41270748e+01 3.46866466e+01 14 1.20630529e+01 3.53116974e+01 -3.68424440e+01 | 1.20630529e+01 3.53116974e+01 -3.68424440e+01 15 -6.76141090e+00 6.90078121e+00 9.16605522e+00 | -6.76141090e+00 6.90078121e+00 9.16605522e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-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)) = 0.41010608926667913 2^p V(r_1,...,r_N) = 0.4101060892667006 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 -3.28774919e+01 -5.35330835e-01 -2.56695406e+01 | -3.28774919e+01 -5.35330835e-01 -2.56695406e+01 1 9.02230704e+00 8.68831030e+00 -9.68821722e+00 | 9.02230704e+00 8.68831030e+00 -9.68821722e+00 2 3.75902417e+01 3.06912614e+00 2.88032944e+01 | 3.75902417e+01 3.06912614e+00 2.88032944e+01 3 -1.37350568e+01 -1.12221056e+01 6.55446343e+00 | -1.37350568e+01 -1.12221056e+01 6.55446343e+00 4 -3.28774919e+01 -5.35330835e-01 -2.56695406e+01 | -3.28774919e+01 -5.35330835e-01 -2.56695406e+01 5 9.02230704e+00 8.68831030e+00 -9.68821722e+00 | 9.02230704e+00 8.68831030e+00 -9.68821722e+00 6 3.75902417e+01 3.06912614e+00 2.88032944e+01 | 3.75902417e+01 3.06912614e+00 2.88032944e+01 7 -1.37350568e+01 -1.12221056e+01 6.55446343e+00 | -1.37350568e+01 -1.12221056e+01 6.55446343e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = 31.14856618289252 2^p V(r_1,...,r_N) = 31.148566182892512 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 -4.11616042e+01 -1.67611170e+01 4.51044319e+01 | -4.11616042e+01 -1.67611170e+01 4.51044319e+01 1 2.88516114e+01 1.97758668e+01 -2.67025692e+01 | 2.88516114e+01 1.97758668e+01 -2.67025692e+01 2 7.01019443e+01 -4.11157811e+01 -2.37890019e+01 | 7.01019443e+01 -4.11157811e+01 -2.37890019e+01 3 -5.77919515e+01 3.81010313e+01 5.38713923e+00 | -5.77919515e+01 3.81010313e+01 5.38713923e+00 4 -4.11616042e+01 -1.67611170e+01 4.51044319e+01 | -4.11616042e+01 -1.67611170e+01 4.51044319e+01 5 2.88516114e+01 1.97758668e+01 -2.67025692e+01 | 2.88516114e+01 1.97758668e+01 -2.67025692e+01 6 7.01019443e+01 -4.11157811e+01 -2.37890019e+01 | 7.01019443e+01 -4.11157811e+01 -2.37890019e+01 7 -5.77919515e+01 3.81010313e+01 5.38713923e+00 | -5.77919515e+01 3.81010313e+01 5.38713923e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTT (Configuration in file "config-Zr-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)) = 142.20393186894617 2^p V(r_1,...,r_N) = 142.20393186894705 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 -9.89760068e+00 -4.62834794e+00 -7.06248792e+00 | -9.89760068e+00 -4.62834794e+00 -7.06248792e+00 1 -1.66703123e+00 -1.22484483e+01 -8.64993077e+00 | -1.66703123e+00 -1.22484483e+01 -8.64993077e+00 2 2.10948366e+00 5.63728301e+00 1.97060978e+01 | 2.10948366e+00 5.63728301e+00 1.97060978e+01 3 9.45514824e+00 1.12395132e+01 -3.99367910e+00 | 9.45514824e+00 1.12395132e+01 -3.99367910e+00 4 -9.89760068e+00 -4.62834794e+00 -7.06248792e+00 | -9.89760068e+00 -4.62834794e+00 -7.06248792e+00 5 -1.66703123e+00 -1.22484483e+01 -8.64993077e+00 | -1.66703123e+00 -1.22484483e+01 -8.64993077e+00 6 2.10948366e+00 5.63728301e+00 1.97060978e+01 | 2.10948366e+00 5.63728301e+00 1.97060978e+01 7 9.45514824e+00 1.12395132e+01 -3.99367910e+00 | 9.45514824e+00 1.12395132e+01 -3.99367910e+00 8 -9.89760068e+00 -4.62834794e+00 -7.06248792e+00 | -9.89760068e+00 -4.62834794e+00 -7.06248792e+00 9 -1.66703123e+00 -1.22484483e+01 -8.64993077e+00 | -1.66703123e+00 -1.22484483e+01 -8.64993077e+00 10 2.10948366e+00 5.63728301e+00 1.97060978e+01 | 2.10948366e+00 5.63728301e+00 1.97060978e+01 11 9.45514824e+00 1.12395132e+01 -3.99367910e+00 | 9.45514824e+00 1.12395132e+01 -3.99367910e+00 12 -9.89760068e+00 -4.62834794e+00 -7.06248792e+00 | -9.89760068e+00 -4.62834794e+00 -7.06248792e+00 13 -1.66703123e+00 -1.22484483e+01 -8.64993077e+00 | -1.66703123e+00 -1.22484483e+01 -8.64993077e+00 14 2.10948366e+00 5.63728301e+00 1.97060978e+01 | 2.10948366e+00 5.63728301e+00 1.97060978e+01 15 9.45514824e+00 1.12395132e+01 -3.99367910e+00 | 9.45514824e+00 1.12395132e+01 -3.99367910e+00 16 -9.89760068e+00 -4.62834794e+00 -7.06248792e+00 | -9.89760068e+00 -4.62834794e+00 -7.06248792e+00 17 -1.66703123e+00 -1.22484483e+01 -8.64993077e+00 | -1.66703123e+00 -1.22484483e+01 -8.64993077e+00 18 2.10948366e+00 5.63728301e+00 1.97060978e+01 | 2.10948366e+00 5.63728301e+00 1.97060978e+01 19 9.45514824e+00 1.12395132e+01 -3.99367910e+00 | 9.45514824e+00 1.12395132e+01 -3.99367910e+00 20 -9.89760068e+00 -4.62834794e+00 -7.06248792e+00 | -9.89760068e+00 -4.62834794e+00 -7.06248792e+00 21 -1.66703123e+00 -1.22484483e+01 -8.64993077e+00 | -1.66703123e+00 -1.22484483e+01 -8.64993077e+00 22 2.10948366e+00 5.63728301e+00 1.97060978e+01 | 2.10948366e+00 5.63728301e+00 1.97060978e+01 23 9.45514824e+00 1.12395132e+01 -3.99367910e+00 | 9.45514824e+00 1.12395132e+01 -3.99367910e+00 24 -9.89760068e+00 -4.62834794e+00 -7.06248792e+00 | -9.89760068e+00 -4.62834794e+00 -7.06248792e+00 25 -1.66703123e+00 -1.22484483e+01 -8.64993077e+00 | -1.66703123e+00 -1.22484483e+01 -8.64993077e+00 26 2.10948366e+00 5.63728301e+00 1.97060978e+01 | 2.10948366e+00 5.63728301e+00 1.97060978e+01 27 9.45514824e+00 1.12395132e+01 -3.99367910e+00 | 9.45514824e+00 1.12395132e+01 -3.99367910e+00 28 -9.89760068e+00 -4.62834794e+00 -7.06248792e+00 | -9.89760068e+00 -4.62834794e+00 -7.06248792e+00 29 -1.66703123e+00 -1.22484483e+01 -8.64993077e+00 | -1.66703123e+00 -1.22484483e+01 -8.64993077e+00 30 2.10948366e+00 5.63728301e+00 1.97060978e+01 | 2.10948366e+00 5.63728301e+00 1.97060978e+01 31 9.45514824e+00 1.12395132e+01 -3.99367910e+00 | 9.45514824e+00 1.12395132e+01 -3.99367910e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-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)) = 444.0172650813745 2^p V(r_1,...,r_N) = 444.017265081374 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 -3.50912197e+01 -4.01078701e+01 -9.91823767e+01 | -3.50912197e+01 -4.01078701e+01 -9.91823767e+01 1 2.17296429e+01 3.29653959e+01 -7.51174711e+01 | 2.17296429e+01 3.29653959e+01 -7.51174711e+01 2 7.56390598e+01 -6.78164731e+01 9.37135420e+01 | 7.56390598e+01 -6.78164731e+01 9.37135420e+01 3 -6.22774830e+01 7.49589474e+01 8.05863058e+01 | -6.22774830e+01 7.49589474e+01 8.05863058e+01 4 -3.50912197e+01 -4.01078701e+01 -9.91823767e+01 | -3.50912197e+01 -4.01078701e+01 -9.91823767e+01 5 2.17296429e+01 3.29653959e+01 -7.51174711e+01 | 2.17296429e+01 3.29653959e+01 -7.51174711e+01 6 7.56390598e+01 -6.78164731e+01 9.37135420e+01 | 7.56390598e+01 -6.78164731e+01 9.37135420e+01 7 -6.22774830e+01 7.49589474e+01 8.05863058e+01 | -6.22774830e+01 7.49589474e+01 8.05863058e+01 8 -3.50912197e+01 -4.01078701e+01 -9.91823767e+01 | -3.50912197e+01 -4.01078701e+01 -9.91823767e+01 9 2.17296429e+01 3.29653959e+01 -7.51174711e+01 | 2.17296429e+01 3.29653959e+01 -7.51174711e+01 10 7.56390598e+01 -6.78164731e+01 9.37135420e+01 | 7.56390598e+01 -6.78164731e+01 9.37135420e+01 11 -6.22774830e+01 7.49589474e+01 8.05863058e+01 | -6.22774830e+01 7.49589474e+01 8.05863058e+01 12 -3.50912197e+01 -4.01078701e+01 -9.91823767e+01 | -3.50912197e+01 -4.01078701e+01 -9.91823767e+01 13 2.17296429e+01 3.29653959e+01 -7.51174711e+01 | 2.17296429e+01 3.29653959e+01 -7.51174711e+01 14 7.56390598e+01 -6.78164731e+01 9.37135420e+01 | 7.56390598e+01 -6.78164731e+01 9.37135420e+01 15 -6.22774830e+01 7.49589474e+01 8.05863058e+01 | -6.22774830e+01 7.49589474e+01 8.05863058e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-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)) = 433.78819367090784 2^p V(r_1,...,r_N) = 433.788193670907 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 -3.59759066e+01 -8.39611947e+01 -5.14261905e+01 | -3.59759066e+01 -8.39611947e+01 -5.14261905e+01 1 -8.78644505e+00 7.65047268e+01 -3.70531397e+00 | -8.78644505e+00 7.65047268e+01 -3.70531397e+00 2 6.35531196e+01 -8.90366695e+01 4.18801575e+01 | 6.35531196e+01 -8.90366695e+01 4.18801575e+01 3 -1.87907680e+01 9.64931374e+01 1.32513470e+01 | -1.87907680e+01 9.64931374e+01 1.32513470e+01 4 -3.59759066e+01 -8.39611947e+01 -5.14261905e+01 | -3.59759066e+01 -8.39611947e+01 -5.14261905e+01 5 -8.78644505e+00 7.65047268e+01 -3.70531397e+00 | -8.78644505e+00 7.65047268e+01 -3.70531397e+00 6 6.35531196e+01 -8.90366695e+01 4.18801575e+01 | 6.35531196e+01 -8.90366695e+01 4.18801575e+01 7 -1.87907680e+01 9.64931374e+01 1.32513470e+01 | -1.87907680e+01 9.64931374e+01 1.32513470e+01 8 -3.59759066e+01 -8.39611947e+01 -5.14261905e+01 | -3.59759066e+01 -8.39611947e+01 -5.14261905e+01 9 -8.78644505e+00 7.65047268e+01 -3.70531397e+00 | -8.78644505e+00 7.65047268e+01 -3.70531397e+00 10 6.35531196e+01 -8.90366695e+01 4.18801575e+01 | 6.35531196e+01 -8.90366695e+01 4.18801575e+01 11 -1.87907680e+01 9.64931374e+01 1.32513470e+01 | -1.87907680e+01 9.64931374e+01 1.32513470e+01 12 -3.59759066e+01 -8.39611947e+01 -5.14261905e+01 | -3.59759066e+01 -8.39611947e+01 -5.14261905e+01 13 -8.78644505e+00 7.65047268e+01 -3.70531397e+00 | -8.78644505e+00 7.65047268e+01 -3.70531397e+00 14 6.35531196e+01 -8.90366695e+01 4.18801575e+01 | 6.35531196e+01 -8.90366695e+01 4.18801575e+01 15 -1.87907680e+01 9.64931374e+01 1.32513470e+01 | -1.87907680e+01 9.64931374e+01 1.32513470e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFF (Configuration in file "config-Zr-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)) = 97.18492842921158 2^p V(r_1,...,r_N) = 97.18492842921158 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 1.54858293e+01 -5.26637447e+01 -4.27528084e+01 | 1.54858293e+01 -5.26637447e+01 -4.27528084e+01 1 -2.77090137e+01 4.88597224e+01 -4.37356136e+01 | -2.77090137e+01 4.88597224e+01 -4.37356136e+01 2 -3.11788359e+01 -5.88156400e+01 3.82256301e+01 | -3.11788359e+01 -5.88156400e+01 3.82256301e+01 3 4.34020203e+01 6.26196623e+01 4.82627919e+01 | 4.34020203e+01 6.26196623e+01 4.82627919e+01 4 1.54858293e+01 -5.26637447e+01 -4.27528084e+01 | 1.54858293e+01 -5.26637447e+01 -4.27528084e+01 5 -2.77090137e+01 4.88597224e+01 -4.37356136e+01 | -2.77090137e+01 4.88597224e+01 -4.37356136e+01 6 -3.11788359e+01 -5.88156400e+01 3.82256301e+01 | -3.11788359e+01 -5.88156400e+01 3.82256301e+01 7 4.34020203e+01 6.26196623e+01 4.82627919e+01 | 4.34020203e+01 6.26196623e+01 4.82627919e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTT (Configuration in file "config-Zr-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)) = 444.62725236195035 2^p V(r_1,...,r_N) = 444.62725236194996 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 -7.85196063e+01 3.34942249e+01 6.44507812e+01 | -7.85196063e+01 3.34942249e+01 6.44507812e+01 1 7.89031529e+01 -1.33654780e+01 3.50898540e+01 | 7.89031529e+01 -1.33654780e+01 3.50898540e+01 2 1.16509636e+02 5.42396745e+01 -6.34620275e+01 | 1.16509636e+02 5.42396745e+01 -6.34620275e+01 3 -1.16893183e+02 -7.43684215e+01 -3.60786078e+01 | -1.16893183e+02 -7.43684215e+01 -3.60786078e+01 4 -7.85196063e+01 3.34942249e+01 6.44507812e+01 | -7.85196063e+01 3.34942249e+01 6.44507812e+01 5 7.89031529e+01 -1.33654780e+01 3.50898540e+01 | 7.89031529e+01 -1.33654780e+01 3.50898540e+01 6 1.16509636e+02 5.42396745e+01 -6.34620275e+01 | 1.16509636e+02 5.42396745e+01 -6.34620275e+01 7 -1.16893183e+02 -7.43684215e+01 -3.60786078e+01 | -1.16893183e+02 -7.43684215e+01 -3.60786078e+01 8 -7.85196063e+01 3.34942249e+01 6.44507812e+01 | -7.85196063e+01 3.34942249e+01 6.44507812e+01 9 7.89031529e+01 -1.33654780e+01 3.50898540e+01 | 7.89031529e+01 -1.33654780e+01 3.50898540e+01 10 1.16509636e+02 5.42396745e+01 -6.34620275e+01 | 1.16509636e+02 5.42396745e+01 -6.34620275e+01 11 -1.16893183e+02 -7.43684215e+01 -3.60786078e+01 | -1.16893183e+02 -7.43684215e+01 -3.60786078e+01 12 -7.85196063e+01 3.34942249e+01 6.44507812e+01 | -7.85196063e+01 3.34942249e+01 6.44507812e+01 13 7.89031529e+01 -1.33654780e+01 3.50898540e+01 | 7.89031529e+01 -1.33654780e+01 3.50898540e+01 14 1.16509636e+02 5.42396745e+01 -6.34620275e+01 | 1.16509636e+02 5.42396745e+01 -6.34620275e+01 15 -1.16893183e+02 -7.43684215e+01 -3.60786078e+01 | -1.16893183e+02 -7.43684215e+01 -3.60786078e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTF (Configuration in file "config-Zr-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)) = 78.4443118552191 2^p V(r_1,...,r_N) = 78.44431185521911 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 -3.33331903e+01 7.43721440e+00 -5.41052003e+01 | -3.33331903e+01 7.43721440e+00 -5.41052003e+01 1 5.31885719e+01 -9.99200362e+00 -3.16503919e+01 | 5.31885719e+01 -9.99200362e+00 -3.16503919e+01 2 3.48465269e+01 1.17490878e+01 4.74804718e+01 | 3.48465269e+01 1.17490878e+01 4.74804718e+01 3 -5.47019084e+01 -9.19429854e+00 3.82751205e+01 | -5.47019084e+01 -9.19429854e+00 3.82751205e+01 4 -3.33331903e+01 7.43721440e+00 -5.41052003e+01 | -3.33331903e+01 7.43721440e+00 -5.41052003e+01 5 5.31885719e+01 -9.99200362e+00 -3.16503919e+01 | 5.31885719e+01 -9.99200362e+00 -3.16503919e+01 6 3.48465269e+01 1.17490878e+01 4.74804718e+01 | 3.48465269e+01 1.17490878e+01 4.74804718e+01 7 -5.47019084e+01 -9.19429854e+00 3.82751205e+01 | -5.47019084e+01 -9.19429854e+00 3.82751205e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FFT (Configuration in file "config-Zr-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)) = 105.27746178095597 2^p V(r_1,...,r_N) = 105.27746178095603 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 -4.05890276e+01 -6.06015098e+01 -2.84641644e+01 | -4.05890276e+01 -6.06015098e+01 -2.84641644e+01 1 3.43127506e+01 4.91642322e+01 -9.44754673e+00 | 3.43127506e+01 4.91642322e+01 -9.44754673e+00 2 7.17119149e+01 -4.51675848e+01 1.69900186e+01 | 7.17119149e+01 -4.51675848e+01 1.69900186e+01 3 -6.54356379e+01 5.66048625e+01 2.09216925e+01 | -6.54356379e+01 5.66048625e+01 2.09216925e+01 4 -4.05890276e+01 -6.06015098e+01 -2.84641644e+01 | -4.05890276e+01 -6.06015098e+01 -2.84641644e+01 5 3.43127506e+01 4.91642322e+01 -9.44754673e+00 | 3.43127506e+01 4.91642322e+01 -9.44754673e+00 6 7.17119149e+01 -4.51675848e+01 1.69900186e+01 | 7.17119149e+01 -4.51675848e+01 1.69900186e+01 7 -6.54356379e+01 5.66048625e+01 2.09216925e+01 | -6.54356379e+01 5.66048625e+01 2.09216925e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TTT (Configuration in file "config-CuZr-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)) = 879.6613703966522 2^p V(r_1,...,r_N) = 879.6613703966556 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 -3.49363394e+01 -1.92147240e+01 -1.00396805e+01 | -3.49363394e+01 -1.92147240e+01 -1.00396805e+01 1 5.43301809e+01 1.21988415e+01 -2.72030672e+01 | 5.43301809e+01 1.21988415e+01 -2.72030672e+01 2 1.00537851e+01 1.50005039e+01 1.42148231e+01 | 1.00537851e+01 1.50005039e+01 1.42148231e+01 3 -2.94476266e+01 -7.98462136e+00 2.30279246e+01 | -2.94476266e+01 -7.98462136e+00 2.30279246e+01 4 -3.49363394e+01 -1.92147240e+01 -1.00396805e+01 | -3.49363394e+01 -1.92147240e+01 -1.00396805e+01 5 5.43301809e+01 1.21988415e+01 -2.72030672e+01 | 5.43301809e+01 1.21988415e+01 -2.72030672e+01 6 1.00537851e+01 1.50005039e+01 1.42148231e+01 | 1.00537851e+01 1.50005039e+01 1.42148231e+01 7 -2.94476266e+01 -7.98462136e+00 2.30279246e+01 | -2.94476266e+01 -7.98462136e+00 2.30279246e+01 8 -3.49363394e+01 -1.92147240e+01 -1.00396805e+01 | -3.49363394e+01 -1.92147240e+01 -1.00396805e+01 9 5.43301809e+01 1.21988415e+01 -2.72030672e+01 | 5.43301809e+01 1.21988415e+01 -2.72030672e+01 10 1.00537851e+01 1.50005039e+01 1.42148231e+01 | 1.00537851e+01 1.50005039e+01 1.42148231e+01 11 -2.94476266e+01 -7.98462136e+00 2.30279246e+01 | -2.94476266e+01 -7.98462136e+00 2.30279246e+01 12 -3.49363394e+01 -1.92147240e+01 -1.00396805e+01 | -3.49363394e+01 -1.92147240e+01 -1.00396805e+01 13 5.43301809e+01 1.21988415e+01 -2.72030672e+01 | 5.43301809e+01 1.21988415e+01 -2.72030672e+01 14 1.00537851e+01 1.50005039e+01 1.42148231e+01 | 1.00537851e+01 1.50005039e+01 1.42148231e+01 15 -2.94476266e+01 -7.98462136e+00 2.30279246e+01 | -2.94476266e+01 -7.98462136e+00 2.30279246e+01 16 -3.49363394e+01 -1.92147240e+01 -1.00396805e+01 | -3.49363394e+01 -1.92147240e+01 -1.00396805e+01 17 5.43301809e+01 1.21988415e+01 -2.72030672e+01 | 5.43301809e+01 1.21988415e+01 -2.72030672e+01 18 1.00537851e+01 1.50005039e+01 1.42148231e+01 | 1.00537851e+01 1.50005039e+01 1.42148231e+01 19 -2.94476266e+01 -7.98462136e+00 2.30279246e+01 | -2.94476266e+01 -7.98462136e+00 2.30279246e+01 20 -3.49363394e+01 -1.92147240e+01 -1.00396805e+01 | -3.49363394e+01 -1.92147240e+01 -1.00396805e+01 21 5.43301809e+01 1.21988415e+01 -2.72030672e+01 | 5.43301809e+01 1.21988415e+01 -2.72030672e+01 22 1.00537851e+01 1.50005039e+01 1.42148231e+01 | 1.00537851e+01 1.50005039e+01 1.42148231e+01 23 -2.94476266e+01 -7.98462136e+00 2.30279246e+01 | -2.94476266e+01 -7.98462136e+00 2.30279246e+01 24 -3.49363394e+01 -1.92147240e+01 -1.00396805e+01 | -3.49363394e+01 -1.92147240e+01 -1.00396805e+01 25 5.43301809e+01 1.21988415e+01 -2.72030672e+01 | 5.43301809e+01 1.21988415e+01 -2.72030672e+01 26 1.00537851e+01 1.50005039e+01 1.42148231e+01 | 1.00537851e+01 1.50005039e+01 1.42148231e+01 27 -2.94476266e+01 -7.98462136e+00 2.30279246e+01 | -2.94476266e+01 -7.98462136e+00 2.30279246e+01 28 -3.49363394e+01 -1.92147240e+01 -1.00396805e+01 | -3.49363394e+01 -1.92147240e+01 -1.00396805e+01 29 5.43301809e+01 1.21988415e+01 -2.72030672e+01 | 5.43301809e+01 1.21988415e+01 -2.72030672e+01 30 1.00537851e+01 1.50005039e+01 1.42148231e+01 | 1.00537851e+01 1.50005039e+01 1.42148231e+01 31 -2.94476266e+01 -7.98462136e+00 2.30279246e+01 | -2.94476266e+01 -7.98462136e+00 2.30279246e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TTF (Configuration in file "config-CuZr-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)) = 102.91612972740535 2^p V(r_1,...,r_N) = 102.91612972740558 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 -3.40831550e+01 1.27723655e+01 -3.22184625e+01 | -3.40831550e+01 1.27723655e+01 -3.22184625e+01 1 2.72153607e+01 -2.12482924e+01 -2.90035856e+01 | 2.72153607e+01 -2.12482924e+01 -2.90035856e+01 2 1.26544894e+01 7.86486409e+00 4.30153047e+01 | 1.26544894e+01 7.86486409e+00 4.30153047e+01 3 -5.78669506e+00 6.11062867e-01 1.82067435e+01 | -5.78669506e+00 6.11062867e-01 1.82067435e+01 4 -3.40831550e+01 1.27723655e+01 -3.22184625e+01 | -3.40831550e+01 1.27723655e+01 -3.22184625e+01 5 2.72153607e+01 -2.12482924e+01 -2.90035856e+01 | 2.72153607e+01 -2.12482924e+01 -2.90035856e+01 6 1.26544894e+01 7.86486409e+00 4.30153047e+01 | 1.26544894e+01 7.86486409e+00 4.30153047e+01 7 -5.78669506e+00 6.11062867e-01 1.82067435e+01 | -5.78669506e+00 6.11062867e-01 1.82067435e+01 8 -3.40831550e+01 1.27723655e+01 -3.22184625e+01 | -3.40831550e+01 1.27723655e+01 -3.22184625e+01 9 2.72153607e+01 -2.12482924e+01 -2.90035856e+01 | 2.72153607e+01 -2.12482924e+01 -2.90035856e+01 10 1.26544894e+01 7.86486409e+00 4.30153047e+01 | 1.26544894e+01 7.86486409e+00 4.30153047e+01 11 -5.78669506e+00 6.11062867e-01 1.82067435e+01 | -5.78669506e+00 6.11062867e-01 1.82067435e+01 12 -3.40831550e+01 1.27723655e+01 -3.22184625e+01 | -3.40831550e+01 1.27723655e+01 -3.22184625e+01 13 2.72153607e+01 -2.12482924e+01 -2.90035856e+01 | 2.72153607e+01 -2.12482924e+01 -2.90035856e+01 14 1.26544894e+01 7.86486409e+00 4.30153047e+01 | 1.26544894e+01 7.86486409e+00 4.30153047e+01 15 -5.78669506e+00 6.11062867e-01 1.82067435e+01 | -5.78669506e+00 6.11062867e-01 1.82067435e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TFT (Configuration in file "config-CuZr-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)) = 104.71255069773646 2^p V(r_1,...,r_N) = 104.71255069773672 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 -2.77254691e+01 -3.23193306e+01 -2.83463277e+01 | -2.77254691e+01 -3.23193306e+01 -2.83463277e+01 1 1.23234678e+01 4.15631226e+01 -9.83771891e+00 | 1.23234678e+01 4.15631226e+01 -9.83771891e+00 2 1.74218453e+01 -3.03731429e+01 3.40531446e+01 | 1.74218453e+01 -3.03731429e+01 3.40531446e+01 3 -2.01984395e+00 2.11293509e+01 4.13090199e+00 | -2.01984395e+00 2.11293509e+01 4.13090199e+00 4 -2.77254691e+01 -3.23193306e+01 -2.83463277e+01 | -2.77254691e+01 -3.23193306e+01 -2.83463277e+01 5 1.23234678e+01 4.15631226e+01 -9.83771891e+00 | 1.23234678e+01 4.15631226e+01 -9.83771891e+00 6 1.74218453e+01 -3.03731429e+01 3.40531446e+01 | 1.74218453e+01 -3.03731429e+01 3.40531446e+01 7 -2.01984395e+00 2.11293509e+01 4.13090199e+00 | -2.01984395e+00 2.11293509e+01 4.13090199e+00 8 -2.77254691e+01 -3.23193306e+01 -2.83463277e+01 | -2.77254691e+01 -3.23193306e+01 -2.83463277e+01 9 1.23234678e+01 4.15631226e+01 -9.83771891e+00 | 1.23234678e+01 4.15631226e+01 -9.83771891e+00 10 1.74218453e+01 -3.03731429e+01 3.40531446e+01 | 1.74218453e+01 -3.03731429e+01 3.40531446e+01 11 -2.01984395e+00 2.11293509e+01 4.13090199e+00 | -2.01984395e+00 2.11293509e+01 4.13090199e+00 12 -2.77254691e+01 -3.23193306e+01 -2.83463277e+01 | -2.77254691e+01 -3.23193306e+01 -2.83463277e+01 13 1.23234678e+01 4.15631226e+01 -9.83771891e+00 | 1.23234678e+01 4.15631226e+01 -9.83771891e+00 14 1.74218453e+01 -3.03731429e+01 3.40531446e+01 | 1.74218453e+01 -3.03731429e+01 3.40531446e+01 15 -2.01984395e+00 2.11293509e+01 4.13090199e+00 | -2.01984395e+00 2.11293509e+01 4.13090199e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TFF (Configuration in file "config-CuZr-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)) = 36.561329987004136 2^p V(r_1,...,r_N) = 36.561329987004164 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 -5.78467344e+00 -2.27704232e+01 -3.83764629e+01 | -5.78467344e+00 -2.27704232e+01 -3.83764629e+01 1 -3.70697769e+01 1.49366363e+01 -3.80979778e+01 | -3.70697769e+01 1.49366363e+01 -3.80979778e+01 2 1.16236294e+01 -1.54537470e+01 4.44706339e+01 | 1.16236294e+01 -1.54537470e+01 4.44706339e+01 3 3.12308209e+01 2.32875340e+01 3.20038068e+01 | 3.12308209e+01 2.32875340e+01 3.20038068e+01 4 -5.78467344e+00 -2.27704232e+01 -3.83764629e+01 | -5.78467344e+00 -2.27704232e+01 -3.83764629e+01 5 -3.70697769e+01 1.49366363e+01 -3.80979778e+01 | -3.70697769e+01 1.49366363e+01 -3.80979778e+01 6 1.16236294e+01 -1.54537470e+01 4.44706339e+01 | 1.16236294e+01 -1.54537470e+01 4.44706339e+01 7 3.12308209e+01 2.32875340e+01 3.20038068e+01 | 3.12308209e+01 2.32875340e+01 3.20038068e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FTT (Configuration in file "config-CuZr-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)) = 80.1728146625584 2^p V(r_1,...,r_N) = 80.17281466255854 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 -3.57852441e+01 -9.83584756e+00 1.79433296e+01 | -3.57852441e+01 -9.83584756e+00 1.79433296e+01 1 4.44989957e+01 1.21560093e+01 7.38851049e+00 | 4.44989957e+01 1.21560093e+01 7.38851049e+00 2 3.49416358e+01 -1.44329417e+01 -2.09039610e+01 | 3.49416358e+01 -1.44329417e+01 -2.09039610e+01 3 -4.36553874e+01 1.21127799e+01 -4.42787900e+00 | -4.36553874e+01 1.21127799e+01 -4.42787900e+00 4 -3.57852441e+01 -9.83584756e+00 1.79433296e+01 | -3.57852441e+01 -9.83584756e+00 1.79433296e+01 5 4.44989957e+01 1.21560093e+01 7.38851049e+00 | 4.44989957e+01 1.21560093e+01 7.38851049e+00 6 3.49416358e+01 -1.44329417e+01 -2.09039610e+01 | 3.49416358e+01 -1.44329417e+01 -2.09039610e+01 7 -4.36553874e+01 1.21127799e+01 -4.42787900e+00 | -4.36553874e+01 1.21127799e+01 -4.42787900e+00 8 -3.57852441e+01 -9.83584756e+00 1.79433296e+01 | -3.57852441e+01 -9.83584756e+00 1.79433296e+01 9 4.44989957e+01 1.21560093e+01 7.38851049e+00 | 4.44989957e+01 1.21560093e+01 7.38851049e+00 10 3.49416358e+01 -1.44329417e+01 -2.09039610e+01 | 3.49416358e+01 -1.44329417e+01 -2.09039610e+01 11 -4.36553874e+01 1.21127799e+01 -4.42787900e+00 | -4.36553874e+01 1.21127799e+01 -4.42787900e+00 12 -3.57852441e+01 -9.83584756e+00 1.79433296e+01 | -3.57852441e+01 -9.83584756e+00 1.79433296e+01 13 4.44989957e+01 1.21560093e+01 7.38851049e+00 | 4.44989957e+01 1.21560093e+01 7.38851049e+00 14 3.49416358e+01 -1.44329417e+01 -2.09039610e+01 | 3.49416358e+01 -1.44329417e+01 -2.09039610e+01 15 -4.36553874e+01 1.21127799e+01 -4.42787900e+00 | -4.36553874e+01 1.21127799e+01 -4.42787900e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FTF (Configuration in file "config-CuZr-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)) = 29.32226887204547 2^p V(r_1,...,r_N) = 29.32226887204547 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 -2.64293521e+01 -1.63734225e+01 -3.47541338e+01 | -2.64293521e+01 -1.63734225e+01 -3.47541338e+01 1 2.58536967e+01 6.50856901e+00 -2.37931245e+01 | 2.58536967e+01 6.50856901e+00 -2.37931245e+01 2 4.24615260e+01 -2.34082934e+01 3.31857659e+01 | 4.24615260e+01 -2.34082934e+01 3.31857659e+01 3 -4.18858706e+01 3.32731468e+01 2.53614924e+01 | -4.18858706e+01 3.32731468e+01 2.53614924e+01 4 -2.64293521e+01 -1.63734225e+01 -3.47541338e+01 | -2.64293521e+01 -1.63734225e+01 -3.47541338e+01 5 2.58536967e+01 6.50856901e+00 -2.37931245e+01 | 2.58536967e+01 6.50856901e+00 -2.37931245e+01 6 4.24615260e+01 -2.34082934e+01 3.31857659e+01 | 4.24615260e+01 -2.34082934e+01 3.31857659e+01 7 -4.18858706e+01 3.32731468e+01 2.53614924e+01 | -4.18858706e+01 3.32731468e+01 2.53614924e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FFT (Configuration in file "config-CuZr-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)) = 27.47611840717395 2^p V(r_1,...,r_N) = 27.476118407173946 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 -1.79454905e+01 -8.82393320e+00 -5.13023912e+00 | -1.79454905e+01 -8.82393320e+00 -5.13023912e+00 1 1.98376782e+01 4.00552946e+01 -1.28872830e+01 | 1.98376782e+01 4.00552946e+01 -1.28872830e+01 2 1.12866189e+01 -4.22458970e+01 1.73139356e+01 | 1.12866189e+01 -4.22458970e+01 1.73139356e+01 3 -1.31788067e+01 1.10145356e+01 7.03586571e-01 | -1.31788067e+01 1.10145356e+01 7.03586571e-01 4 -1.79454905e+01 -8.82393320e+00 -5.13023912e+00 | -1.79454905e+01 -8.82393320e+00 -5.13023912e+00 5 1.98376782e+01 4.00552946e+01 -1.28872830e+01 | 1.98376782e+01 4.00552946e+01 -1.28872830e+01 6 1.12866189e+01 -4.22458970e+01 1.73139356e+01 | 1.12866189e+01 -4.22458970e+01 1.73139356e+01 7 -1.31788067e+01 1.10145356e+01 7.03586571e-01 | -1.31788067e+01 1.10145356e+01 7.03586571e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-11-29 18:16:25) ===