!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ZhouZimmermanWong_2008_PdH__MO_114797992931_000 Supported species : H Pd random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = -16.15542751247231 2^p V(r_1,...,r_N) = -16.155427512472237 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 5.31357171e+00 -7.88036295e+00 -2.73340230e+00 | 5.31357171e+00 -7.88036295e+00 -2.73340230e+00 1 -9.07375564e+00 6.47129643e+00 -3.52940504e+00 | -9.07375564e+00 6.47129643e+00 -3.52940504e+00 2 -1.62405971e+00 -3.57707766e+00 -5.35030304e-01 | -1.62405971e+00 -3.57707766e+00 -5.35030304e-01 3 5.38424364e+00 4.98614418e+00 6.79783765e+00 | 5.38424364e+00 4.98614418e+00 6.79783765e+00 4 5.31357171e+00 -7.88036295e+00 -2.73340230e+00 | 5.31357171e+00 -7.88036295e+00 -2.73340230e+00 5 -9.07375564e+00 6.47129643e+00 -3.52940504e+00 | -9.07375564e+00 6.47129643e+00 -3.52940504e+00 6 -1.62405971e+00 -3.57707766e+00 -5.35030304e-01 | -1.62405971e+00 -3.57707766e+00 -5.35030304e-01 7 5.38424364e+00 4.98614418e+00 6.79783765e+00 | 5.38424364e+00 4.98614418e+00 6.79783765e+00 8 5.31357171e+00 -7.88036295e+00 -2.73340230e+00 | 5.31357171e+00 -7.88036295e+00 -2.73340230e+00 9 -9.07375564e+00 6.47129643e+00 -3.52940504e+00 | -9.07375564e+00 6.47129643e+00 -3.52940504e+00 10 -1.62405971e+00 -3.57707766e+00 -5.35030304e-01 | -1.62405971e+00 -3.57707766e+00 -5.35030304e-01 11 5.38424364e+00 4.98614418e+00 6.79783765e+00 | 5.38424364e+00 4.98614418e+00 6.79783765e+00 12 5.31357171e+00 -7.88036295e+00 -2.73340230e+00 | 5.31357171e+00 -7.88036295e+00 -2.73340230e+00 13 -9.07375564e+00 6.47129643e+00 -3.52940504e+00 | -9.07375564e+00 6.47129643e+00 -3.52940504e+00 14 -1.62405971e+00 -3.57707766e+00 -5.35030304e-01 | -1.62405971e+00 -3.57707766e+00 -5.35030304e-01 15 5.38424364e+00 4.98614418e+00 6.79783765e+00 | 5.38424364e+00 4.98614418e+00 6.79783765e+00 16 5.31357171e+00 -7.88036295e+00 -2.73340230e+00 | 5.31357171e+00 -7.88036295e+00 -2.73340230e+00 17 -9.07375564e+00 6.47129643e+00 -3.52940504e+00 | -9.07375564e+00 6.47129643e+00 -3.52940504e+00 18 -1.62405971e+00 -3.57707766e+00 -5.35030304e-01 | -1.62405971e+00 -3.57707766e+00 -5.35030304e-01 19 5.38424364e+00 4.98614418e+00 6.79783765e+00 | 5.38424364e+00 4.98614418e+00 6.79783765e+00 20 5.31357171e+00 -7.88036295e+00 -2.73340230e+00 | 5.31357171e+00 -7.88036295e+00 -2.73340230e+00 21 -9.07375564e+00 6.47129643e+00 -3.52940504e+00 | -9.07375564e+00 6.47129643e+00 -3.52940504e+00 22 -1.62405971e+00 -3.57707766e+00 -5.35030304e-01 | -1.62405971e+00 -3.57707766e+00 -5.35030304e-01 23 5.38424364e+00 4.98614418e+00 6.79783765e+00 | 5.38424364e+00 4.98614418e+00 6.79783765e+00 24 5.31357171e+00 -7.88036295e+00 -2.73340230e+00 | 5.31357171e+00 -7.88036295e+00 -2.73340230e+00 25 -9.07375564e+00 6.47129643e+00 -3.52940504e+00 | -9.07375564e+00 6.47129643e+00 -3.52940504e+00 26 -1.62405971e+00 -3.57707766e+00 -5.35030304e-01 | -1.62405971e+00 -3.57707766e+00 -5.35030304e-01 27 5.38424364e+00 4.98614418e+00 6.79783765e+00 | 5.38424364e+00 4.98614418e+00 6.79783765e+00 28 5.31357171e+00 -7.88036295e+00 -2.73340230e+00 | 5.31357171e+00 -7.88036295e+00 -2.73340230e+00 29 -9.07375564e+00 6.47129643e+00 -3.52940504e+00 | -9.07375564e+00 6.47129643e+00 -3.52940504e+00 30 -1.62405971e+00 -3.57707766e+00 -5.35030304e-01 | -1.62405971e+00 -3.57707766e+00 -5.35030304e-01 31 5.38424364e+00 4.98614418e+00 6.79783765e+00 | 5.38424364e+00 4.98614418e+00 6.79783765e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.021977781600039 2^p V(r_1,...,r_N) = -5.021977781600017 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 -1.00416235e+00 1.11650167e+00 -4.83699698e+00 | -1.00416235e+00 1.11650167e+00 -4.83699698e+00 1 1.08395783e+00 1.64587092e+00 -6.06490217e+00 | 1.08395783e+00 1.64587092e+00 -6.06490217e+00 2 -8.62384686e-01 -3.03835295e+00 4.42745784e+00 | -8.62384686e-01 -3.03835295e+00 4.42745784e+00 3 7.82589212e-01 2.75980360e-01 6.47444131e+00 | 7.82589212e-01 2.75980360e-01 6.47444131e+00 4 -1.00416235e+00 1.11650167e+00 -4.83699698e+00 | -1.00416235e+00 1.11650167e+00 -4.83699698e+00 5 1.08395783e+00 1.64587092e+00 -6.06490217e+00 | 1.08395783e+00 1.64587092e+00 -6.06490217e+00 6 -8.62384686e-01 -3.03835295e+00 4.42745784e+00 | -8.62384686e-01 -3.03835295e+00 4.42745784e+00 7 7.82589212e-01 2.75980360e-01 6.47444131e+00 | 7.82589212e-01 2.75980360e-01 6.47444131e+00 8 -1.00416235e+00 1.11650167e+00 -4.83699698e+00 | -1.00416235e+00 1.11650167e+00 -4.83699698e+00 9 1.08395783e+00 1.64587092e+00 -6.06490217e+00 | 1.08395783e+00 1.64587092e+00 -6.06490217e+00 10 -8.62384686e-01 -3.03835295e+00 4.42745784e+00 | -8.62384686e-01 -3.03835295e+00 4.42745784e+00 11 7.82589212e-01 2.75980360e-01 6.47444131e+00 | 7.82589212e-01 2.75980360e-01 6.47444131e+00 12 -1.00416235e+00 1.11650167e+00 -4.83699698e+00 | -1.00416235e+00 1.11650167e+00 -4.83699698e+00 13 1.08395783e+00 1.64587092e+00 -6.06490217e+00 | 1.08395783e+00 1.64587092e+00 -6.06490217e+00 14 -8.62384686e-01 -3.03835295e+00 4.42745784e+00 | -8.62384686e-01 -3.03835295e+00 4.42745784e+00 15 7.82589212e-01 2.75980360e-01 6.47444131e+00 | 7.82589212e-01 2.75980360e-01 6.47444131e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-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)) = -5.5199389027169445 2^p V(r_1,...,r_N) = -5.519938902716931 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 -4.16359968e+00 -2.81753262e+00 5.78397816e+00 | -4.16359968e+00 -2.81753262e+00 5.78397816e+00 1 2.67896496e+00 2.84261051e+00 4.83639962e+00 | 2.67896496e+00 2.84261051e+00 4.83639962e+00 2 4.92133677e+00 -3.63448470e+00 -6.25075062e+00 | 4.92133677e+00 -3.63448470e+00 -6.25075062e+00 3 -3.43670205e+00 3.60940681e+00 -4.36962716e+00 | -3.43670205e+00 3.60940681e+00 -4.36962716e+00 4 -4.16359968e+00 -2.81753262e+00 5.78397816e+00 | -4.16359968e+00 -2.81753262e+00 5.78397816e+00 5 2.67896496e+00 2.84261051e+00 4.83639962e+00 | 2.67896496e+00 2.84261051e+00 4.83639962e+00 6 4.92133677e+00 -3.63448470e+00 -6.25075062e+00 | 4.92133677e+00 -3.63448470e+00 -6.25075062e+00 7 -3.43670205e+00 3.60940681e+00 -4.36962716e+00 | -3.43670205e+00 3.60940681e+00 -4.36962716e+00 8 -4.16359968e+00 -2.81753262e+00 5.78397816e+00 | -4.16359968e+00 -2.81753262e+00 5.78397816e+00 9 2.67896496e+00 2.84261051e+00 4.83639962e+00 | 2.67896496e+00 2.84261051e+00 4.83639962e+00 10 4.92133677e+00 -3.63448470e+00 -6.25075062e+00 | 4.92133677e+00 -3.63448470e+00 -6.25075062e+00 11 -3.43670205e+00 3.60940681e+00 -4.36962716e+00 | -3.43670205e+00 3.60940681e+00 -4.36962716e+00 12 -4.16359968e+00 -2.81753262e+00 5.78397816e+00 | -4.16359968e+00 -2.81753262e+00 5.78397816e+00 13 2.67896496e+00 2.84261051e+00 4.83639962e+00 | 2.67896496e+00 2.84261051e+00 4.83639962e+00 14 4.92133677e+00 -3.63448470e+00 -6.25075062e+00 | 4.92133677e+00 -3.63448470e+00 -6.25075062e+00 15 -3.43670205e+00 3.60940681e+00 -4.36962716e+00 | -3.43670205e+00 3.60940681e+00 -4.36962716e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.781120362552975 2^p V(r_1,...,r_N) = 5.781120362552972 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 -4.43406375e+00 -4.58091788e+00 -5.86278811e+00 | -4.43406375e+00 -4.58091788e+00 -5.86278811e+00 1 3.12990184e+00 9.83810209e+00 -8.01958564e+00 | 3.12990184e+00 9.83810209e+00 -8.01958564e+00 2 4.21611071e+00 -9.21448842e+00 9.85462265e+00 | 4.21611071e+00 -9.21448842e+00 9.85462265e+00 3 -2.91194880e+00 3.95730421e+00 4.02775110e+00 | -2.91194880e+00 3.95730421e+00 4.02775110e+00 4 -4.43406375e+00 -4.58091788e+00 -5.86278811e+00 | -4.43406375e+00 -4.58091788e+00 -5.86278811e+00 5 3.12990184e+00 9.83810209e+00 -8.01958564e+00 | 3.12990184e+00 9.83810209e+00 -8.01958564e+00 6 4.21611071e+00 -9.21448842e+00 9.85462265e+00 | 4.21611071e+00 -9.21448842e+00 9.85462265e+00 7 -2.91194880e+00 3.95730421e+00 4.02775110e+00 | -2.91194880e+00 3.95730421e+00 4.02775110e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = -5.702263844636929 2^p V(r_1,...,r_N) = -5.702263844636928 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 -4.14602931e+00 9.86501301e-01 9.81779247e-01 | -4.14602931e+00 9.86501301e-01 9.81779247e-01 1 4.36138915e+00 -4.20288687e+00 3.81490093e+00 | 4.36138915e+00 -4.20288687e+00 3.81490093e+00 2 5.04405969e+00 5.39426915e+00 -3.56778977e+00 | 5.04405969e+00 5.39426915e+00 -3.56778977e+00 3 -5.25941953e+00 -2.17788358e+00 -1.22889041e+00 | -5.25941953e+00 -2.17788358e+00 -1.22889041e+00 4 -4.14602931e+00 9.86501301e-01 9.81779247e-01 | -4.14602931e+00 9.86501301e-01 9.81779247e-01 5 4.36138915e+00 -4.20288687e+00 3.81490093e+00 | 4.36138915e+00 -4.20288687e+00 3.81490093e+00 6 5.04405969e+00 5.39426915e+00 -3.56778977e+00 | 5.04405969e+00 5.39426915e+00 -3.56778977e+00 7 -5.25941953e+00 -2.17788358e+00 -1.22889041e+00 | -5.25941953e+00 -2.17788358e+00 -1.22889041e+00 8 -4.14602931e+00 9.86501301e-01 9.81779247e-01 | -4.14602931e+00 9.86501301e-01 9.81779247e-01 9 4.36138915e+00 -4.20288687e+00 3.81490093e+00 | 4.36138915e+00 -4.20288687e+00 3.81490093e+00 10 5.04405969e+00 5.39426915e+00 -3.56778977e+00 | 5.04405969e+00 5.39426915e+00 -3.56778977e+00 11 -5.25941953e+00 -2.17788358e+00 -1.22889041e+00 | -5.25941953e+00 -2.17788358e+00 -1.22889041e+00 12 -4.14602931e+00 9.86501301e-01 9.81779247e-01 | -4.14602931e+00 9.86501301e-01 9.81779247e-01 13 4.36138915e+00 -4.20288687e+00 3.81490093e+00 | 4.36138915e+00 -4.20288687e+00 3.81490093e+00 14 5.04405969e+00 5.39426915e+00 -3.56778977e+00 | 5.04405969e+00 5.39426915e+00 -3.56778977e+00 15 -5.25941953e+00 -2.17788358e+00 -1.22889041e+00 | -5.25941953e+00 -2.17788358e+00 -1.22889041e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = 10.677460154311722 2^p V(r_1,...,r_N) = 10.677460154311722 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 -9.10358914e+00 6.19329084e+00 -7.86197300e+00 | -9.10358914e+00 6.19329084e+00 -7.86197300e+00 1 1.13775612e+01 -6.18402595e+00 -8.37970822e+00 | 1.13775612e+01 -6.18402595e+00 -8.37970822e+00 2 8.27872169e+00 4.14876367e+00 7.27359213e+00 | 8.27872169e+00 4.14876367e+00 7.27359213e+00 3 -1.05526937e+01 -4.15802856e+00 8.96808909e+00 | -1.05526937e+01 -4.15802856e+00 8.96808909e+00 4 -9.10358914e+00 6.19329084e+00 -7.86197300e+00 | -9.10358914e+00 6.19329084e+00 -7.86197300e+00 5 1.13775612e+01 -6.18402595e+00 -8.37970822e+00 | 1.13775612e+01 -6.18402595e+00 -8.37970822e+00 6 8.27872169e+00 4.14876367e+00 7.27359213e+00 | 8.27872169e+00 4.14876367e+00 7.27359213e+00 7 -1.05526937e+01 -4.15802856e+00 8.96808909e+00 | -1.05526937e+01 -4.15802856e+00 8.96808909e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.1902535393891065 2^p V(r_1,...,r_N) = -1.1902535393891047 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 -2.21428700e+00 -3.56375933e+00 -2.68723799e+00 | -2.21428700e+00 -3.56375933e+00 -2.68723799e+00 1 3.07325431e+00 3.06837011e+00 -3.51730858e+00 | 3.07325431e+00 3.06837011e+00 -3.51730858e+00 2 1.81114458e+00 -2.99934216e+00 2.70297368e+00 | 1.81114458e+00 -2.99934216e+00 2.70297368e+00 3 -2.67011188e+00 3.49473139e+00 3.50157289e+00 | -2.67011188e+00 3.49473139e+00 3.50157289e+00 4 -2.21428700e+00 -3.56375933e+00 -2.68723799e+00 | -2.21428700e+00 -3.56375933e+00 -2.68723799e+00 5 3.07325431e+00 3.06837011e+00 -3.51730858e+00 | 3.07325431e+00 3.06837011e+00 -3.51730858e+00 6 1.81114458e+00 -2.99934216e+00 2.70297368e+00 | 1.81114458e+00 -2.99934216e+00 2.70297368e+00 7 -2.67011188e+00 3.49473139e+00 3.50157289e+00 | -2.67011188e+00 3.49473139e+00 3.50157289e+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)) = 292.7882972122828 2^p V(r_1,...,r_N) = 292.788297212288 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 -4.27435383e+00 9.01047758e+00 1.74881426e+00 | -4.27435383e+00 9.01047758e+00 1.74881426e+00 1 -3.51580416e-02 -7.76623092e+00 3.13569602e+00 | -3.51580416e-02 -7.76623092e+00 3.13569602e+00 2 2.26036633e+00 9.24466394e+00 -5.64853226e+00 | 2.26036633e+00 9.24466394e+00 -5.64853226e+00 3 2.04914554e+00 -1.04889106e+01 7.64021976e-01 | 2.04914554e+00 -1.04889106e+01 7.64021976e-01 4 -4.27435383e+00 9.01047758e+00 1.74881426e+00 | -4.27435383e+00 9.01047758e+00 1.74881426e+00 5 -3.51580416e-02 -7.76623092e+00 3.13569602e+00 | -3.51580416e-02 -7.76623092e+00 3.13569602e+00 6 2.26036633e+00 9.24466394e+00 -5.64853226e+00 | 2.26036633e+00 9.24466394e+00 -5.64853226e+00 7 2.04914554e+00 -1.04889106e+01 7.64021976e-01 | 2.04914554e+00 -1.04889106e+01 7.64021976e-01 8 -4.27435383e+00 9.01047758e+00 1.74881426e+00 | -4.27435383e+00 9.01047758e+00 1.74881426e+00 9 -3.51580416e-02 -7.76623092e+00 3.13569602e+00 | -3.51580416e-02 -7.76623092e+00 3.13569602e+00 10 2.26036633e+00 9.24466394e+00 -5.64853226e+00 | 2.26036633e+00 9.24466394e+00 -5.64853226e+00 11 2.04914554e+00 -1.04889106e+01 7.64021976e-01 | 2.04914554e+00 -1.04889106e+01 7.64021976e-01 12 -4.27435383e+00 9.01047758e+00 1.74881426e+00 | -4.27435383e+00 9.01047758e+00 1.74881426e+00 13 -3.51580416e-02 -7.76623092e+00 3.13569602e+00 | -3.51580416e-02 -7.76623092e+00 3.13569602e+00 14 2.26036633e+00 9.24466394e+00 -5.64853226e+00 | 2.26036633e+00 9.24466394e+00 -5.64853226e+00 15 2.04914554e+00 -1.04889106e+01 7.64021976e-01 | 2.04914554e+00 -1.04889106e+01 7.64021976e-01 16 -4.27435383e+00 9.01047758e+00 1.74881426e+00 | -4.27435383e+00 9.01047758e+00 1.74881426e+00 17 -3.51580416e-02 -7.76623092e+00 3.13569602e+00 | -3.51580416e-02 -7.76623092e+00 3.13569602e+00 18 2.26036633e+00 9.24466394e+00 -5.64853226e+00 | 2.26036633e+00 9.24466394e+00 -5.64853226e+00 19 2.04914554e+00 -1.04889106e+01 7.64021976e-01 | 2.04914554e+00 -1.04889106e+01 7.64021976e-01 20 -4.27435383e+00 9.01047758e+00 1.74881426e+00 | -4.27435383e+00 9.01047758e+00 1.74881426e+00 21 -3.51580416e-02 -7.76623092e+00 3.13569602e+00 | -3.51580416e-02 -7.76623092e+00 3.13569602e+00 22 2.26036633e+00 9.24466394e+00 -5.64853226e+00 | 2.26036633e+00 9.24466394e+00 -5.64853226e+00 23 2.04914554e+00 -1.04889106e+01 7.64021976e-01 | 2.04914554e+00 -1.04889106e+01 7.64021976e-01 24 -4.27435383e+00 9.01047758e+00 1.74881426e+00 | -4.27435383e+00 9.01047758e+00 1.74881426e+00 25 -3.51580416e-02 -7.76623092e+00 3.13569602e+00 | -3.51580416e-02 -7.76623092e+00 3.13569602e+00 26 2.26036633e+00 9.24466394e+00 -5.64853226e+00 | 2.26036633e+00 9.24466394e+00 -5.64853226e+00 27 2.04914554e+00 -1.04889106e+01 7.64021976e-01 | 2.04914554e+00 -1.04889106e+01 7.64021976e-01 28 -4.27435383e+00 9.01047758e+00 1.74881426e+00 | -4.27435383e+00 9.01047758e+00 1.74881426e+00 29 -3.51580416e-02 -7.76623092e+00 3.13569602e+00 | -3.51580416e-02 -7.76623092e+00 3.13569602e+00 30 2.26036633e+00 9.24466394e+00 -5.64853226e+00 | 2.26036633e+00 9.24466394e+00 -5.64853226e+00 31 2.04914554e+00 -1.04889106e+01 7.64021976e-01 | 2.04914554e+00 -1.04889106e+01 7.64021976e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 77.21338339369089 2^p V(r_1,...,r_N) = 77.21338339369096 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 -5.87221888e-02 -4.23287382e+00 -1.87757829e+01 | -5.87221888e-02 -4.23287382e+00 -1.87757829e+01 1 -1.23065364e+00 3.27163320e+00 -2.09065216e+01 | -1.23065364e+00 3.27163320e+00 -2.09065216e+01 2 2.50867915e+00 -5.27654989e+00 2.16301101e+01 | 2.50867915e+00 -5.27654989e+00 2.16301101e+01 3 -1.21930332e+00 6.23779051e+00 1.80521943e+01 | -1.21930332e+00 6.23779051e+00 1.80521943e+01 4 -5.87221888e-02 -4.23287382e+00 -1.87757829e+01 | -5.87221888e-02 -4.23287382e+00 -1.87757829e+01 5 -1.23065364e+00 3.27163320e+00 -2.09065216e+01 | -1.23065364e+00 3.27163320e+00 -2.09065216e+01 6 2.50867915e+00 -5.27654989e+00 2.16301101e+01 | 2.50867915e+00 -5.27654989e+00 2.16301101e+01 7 -1.21930332e+00 6.23779051e+00 1.80521943e+01 | -1.21930332e+00 6.23779051e+00 1.80521943e+01 8 -5.87221888e-02 -4.23287382e+00 -1.87757829e+01 | -5.87221888e-02 -4.23287382e+00 -1.87757829e+01 9 -1.23065364e+00 3.27163320e+00 -2.09065216e+01 | -1.23065364e+00 3.27163320e+00 -2.09065216e+01 10 2.50867915e+00 -5.27654989e+00 2.16301101e+01 | 2.50867915e+00 -5.27654989e+00 2.16301101e+01 11 -1.21930332e+00 6.23779051e+00 1.80521943e+01 | -1.21930332e+00 6.23779051e+00 1.80521943e+01 12 -5.87221888e-02 -4.23287382e+00 -1.87757829e+01 | -5.87221888e-02 -4.23287382e+00 -1.87757829e+01 13 -1.23065364e+00 3.27163320e+00 -2.09065216e+01 | -1.23065364e+00 3.27163320e+00 -2.09065216e+01 14 2.50867915e+00 -5.27654989e+00 2.16301101e+01 | 2.50867915e+00 -5.27654989e+00 2.16301101e+01 15 -1.21930332e+00 6.23779051e+00 1.80521943e+01 | -1.21930332e+00 6.23779051e+00 1.80521943e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 48.2733329775703 2^p V(r_1,...,r_N) = 48.2733329775703 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 2.88193175e+00 -1.66388817e+01 -2.83052613e+00 | 2.88193175e+00 -1.66388817e+01 -2.83052613e+00 1 -2.07512277e+00 1.67253890e+01 -7.68762605e+00 | -2.07512277e+00 1.67253890e+01 -7.68762605e+00 2 -2.22277828e+00 -1.79620524e+01 3.52137073e+00 | -2.22277828e+00 -1.79620524e+01 3.52137073e+00 3 1.41596930e+00 1.78755451e+01 6.99678145e+00 | 1.41596930e+00 1.78755451e+01 6.99678145e+00 4 2.88193175e+00 -1.66388817e+01 -2.83052613e+00 | 2.88193175e+00 -1.66388817e+01 -2.83052613e+00 5 -2.07512277e+00 1.67253890e+01 -7.68762605e+00 | -2.07512277e+00 1.67253890e+01 -7.68762605e+00 6 -2.22277828e+00 -1.79620524e+01 3.52137073e+00 | -2.22277828e+00 -1.79620524e+01 3.52137073e+00 7 1.41596930e+00 1.78755451e+01 6.99678145e+00 | 1.41596930e+00 1.78755451e+01 6.99678145e+00 8 2.88193175e+00 -1.66388817e+01 -2.83052613e+00 | 2.88193175e+00 -1.66388817e+01 -2.83052613e+00 9 -2.07512277e+00 1.67253890e+01 -7.68762605e+00 | -2.07512277e+00 1.67253890e+01 -7.68762605e+00 10 -2.22277828e+00 -1.79620524e+01 3.52137073e+00 | -2.22277828e+00 -1.79620524e+01 3.52137073e+00 11 1.41596930e+00 1.78755451e+01 6.99678145e+00 | 1.41596930e+00 1.78755451e+01 6.99678145e+00 12 2.88193175e+00 -1.66388817e+01 -2.83052613e+00 | 2.88193175e+00 -1.66388817e+01 -2.83052613e+00 13 -2.07512277e+00 1.67253890e+01 -7.68762605e+00 | -2.07512277e+00 1.67253890e+01 -7.68762605e+00 14 -2.22277828e+00 -1.79620524e+01 3.52137073e+00 | -2.22277828e+00 -1.79620524e+01 3.52137073e+00 15 1.41596930e+00 1.78755451e+01 6.99678145e+00 | 1.41596930e+00 1.78755451e+01 6.99678145e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -5.302570577974365 2^p V(r_1,...,r_N) = -5.302570577974369 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 -2.09500977e+00 -6.30344126e+00 -5.81886212e+00 | -2.09500977e+00 -6.30344126e+00 -5.81886212e+00 1 3.27906407e+00 5.72654426e+00 -7.25095117e+00 | 3.27906407e+00 5.72654426e+00 -7.25095117e+00 2 2.99981061e+00 -6.48389882e+00 5.32184580e+00 | 2.99981061e+00 -6.48389882e+00 5.32184580e+00 3 -4.18386491e+00 7.06079582e+00 7.74796749e+00 | -4.18386491e+00 7.06079582e+00 7.74796749e+00 4 -2.09500977e+00 -6.30344126e+00 -5.81886212e+00 | -2.09500977e+00 -6.30344126e+00 -5.81886212e+00 5 3.27906407e+00 5.72654426e+00 -7.25095117e+00 | 3.27906407e+00 5.72654426e+00 -7.25095117e+00 6 2.99981061e+00 -6.48389882e+00 5.32184580e+00 | 2.99981061e+00 -6.48389882e+00 5.32184580e+00 7 -4.18386491e+00 7.06079582e+00 7.74796749e+00 | -4.18386491e+00 7.06079582e+00 7.74796749e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 66.54333542730664 2^p V(r_1,...,r_N) = 66.54333542730673 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 -2.09767230e+01 -4.09184575e+00 -8.14707391e+00 | -2.09767230e+01 -4.09184575e+00 -8.14707391e+00 1 1.99965274e+01 4.32177910e+00 -7.13238181e+00 | 1.99965274e+01 4.32177910e+00 -7.13238181e+00 2 2.03625146e+01 -4.81987667e+00 7.27314231e+00 | 2.03625146e+01 -4.81987667e+00 7.27314231e+00 3 -1.93823191e+01 4.58994333e+00 8.00631341e+00 | -1.93823191e+01 4.58994333e+00 8.00631341e+00 4 -2.09767230e+01 -4.09184575e+00 -8.14707391e+00 | -2.09767230e+01 -4.09184575e+00 -8.14707391e+00 5 1.99965274e+01 4.32177910e+00 -7.13238181e+00 | 1.99965274e+01 4.32177910e+00 -7.13238181e+00 6 2.03625146e+01 -4.81987667e+00 7.27314231e+00 | 2.03625146e+01 -4.81987667e+00 7.27314231e+00 7 -1.93823191e+01 4.58994333e+00 8.00631341e+00 | -1.93823191e+01 4.58994333e+00 8.00631341e+00 8 -2.09767230e+01 -4.09184575e+00 -8.14707391e+00 | -2.09767230e+01 -4.09184575e+00 -8.14707391e+00 9 1.99965274e+01 4.32177910e+00 -7.13238181e+00 | 1.99965274e+01 4.32177910e+00 -7.13238181e+00 10 2.03625146e+01 -4.81987667e+00 7.27314231e+00 | 2.03625146e+01 -4.81987667e+00 7.27314231e+00 11 -1.93823191e+01 4.58994333e+00 8.00631341e+00 | -1.93823191e+01 4.58994333e+00 8.00631341e+00 12 -2.09767230e+01 -4.09184575e+00 -8.14707391e+00 | -2.09767230e+01 -4.09184575e+00 -8.14707391e+00 13 1.99965274e+01 4.32177910e+00 -7.13238181e+00 | 1.99965274e+01 4.32177910e+00 -7.13238181e+00 14 2.03625146e+01 -4.81987667e+00 7.27314231e+00 | 2.03625146e+01 -4.81987667e+00 7.27314231e+00 15 -1.93823191e+01 4.58994333e+00 8.00631341e+00 | -1.93823191e+01 4.58994333e+00 8.00631341e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4.894835074430785 2^p V(r_1,...,r_N) = 4.89483507443078 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 -1.09627165e+01 -3.92854924e+00 -1.07652447e+01 | -1.09627165e+01 -3.92854924e+00 -1.07652447e+01 1 9.58542453e+00 3.18388782e+00 -9.51041300e+00 | 9.58542453e+00 3.18388782e+00 -9.51041300e+00 2 9.83075422e+00 -2.82199138e+00 1.07588681e+01 | 9.83075422e+00 -2.82199138e+00 1.07588681e+01 3 -8.45346226e+00 3.56665280e+00 9.51678958e+00 | -8.45346226e+00 3.56665280e+00 9.51678958e+00 4 -1.09627165e+01 -3.92854924e+00 -1.07652447e+01 | -1.09627165e+01 -3.92854924e+00 -1.07652447e+01 5 9.58542453e+00 3.18388782e+00 -9.51041300e+00 | 9.58542453e+00 3.18388782e+00 -9.51041300e+00 6 9.83075422e+00 -2.82199138e+00 1.07588681e+01 | 9.83075422e+00 -2.82199138e+00 1.07588681e+01 7 -8.45346226e+00 3.56665280e+00 9.51678958e+00 | -8.45346226e+00 3.56665280e+00 9.51678958e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 15.15130434834288 2^p V(r_1,...,r_N) = 15.151304348342883 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 -1.01677876e+01 -1.35743543e+01 -4.34787011e+00 | -1.01677876e+01 -1.35743543e+01 -4.34787011e+00 1 9.78455573e+00 1.40247320e+01 -3.66734902e+00 | 9.78455573e+00 1.40247320e+01 -3.66734902e+00 2 1.41115923e+01 -1.06295231e+01 4.25708339e+00 | 1.41115923e+01 -1.06295231e+01 4.25708339e+00 3 -1.37283605e+01 1.01791454e+01 3.75813574e+00 | -1.37283605e+01 1.01791454e+01 3.75813574e+00 4 -1.01677876e+01 -1.35743543e+01 -4.34787011e+00 | -1.01677876e+01 -1.35743543e+01 -4.34787011e+00 5 9.78455573e+00 1.40247320e+01 -3.66734902e+00 | 9.78455573e+00 1.40247320e+01 -3.66734902e+00 6 1.41115923e+01 -1.06295231e+01 4.25708339e+00 | 1.41115923e+01 -1.06295231e+01 4.25708339e+00 7 -1.37283605e+01 1.01791454e+01 3.75813574e+00 | -1.37283605e+01 1.01791454e+01 3.75813574e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Pd, PBC = TTT (Configuration in file "config-HPd-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)) = -16.695276567981868 2^p V(r_1,...,r_N) = -16.695276567981818 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 4.36670766e+00 -2.43963982e+00 4.75740065e+00 | 4.36670766e+00 -2.43963982e+00 4.75740065e+00 1 2.64066790e+00 1.48572119e+00 4.47378847e+00 | 2.64066790e+00 1.48572119e+00 4.47378847e+00 2 -4.62409041e+00 1.55893713e+00 -4.62326650e+00 | -4.62409041e+00 1.55893713e+00 -4.62326650e+00 3 -2.38328516e+00 -6.05018495e-01 -4.60792262e+00 | -2.38328516e+00 -6.05018495e-01 -4.60792262e+00 4 4.36670766e+00 -2.43963982e+00 4.75740065e+00 | 4.36670766e+00 -2.43963982e+00 4.75740065e+00 5 2.64066790e+00 1.48572119e+00 4.47378847e+00 | 2.64066790e+00 1.48572119e+00 4.47378847e+00 6 -4.62409041e+00 1.55893713e+00 -4.62326650e+00 | -4.62409041e+00 1.55893713e+00 -4.62326650e+00 7 -2.38328516e+00 -6.05018495e-01 -4.60792262e+00 | -2.38328516e+00 -6.05018495e-01 -4.60792262e+00 8 4.36670766e+00 -2.43963982e+00 4.75740065e+00 | 4.36670766e+00 -2.43963982e+00 4.75740065e+00 9 2.64066790e+00 1.48572119e+00 4.47378847e+00 | 2.64066790e+00 1.48572119e+00 4.47378847e+00 10 -4.62409041e+00 1.55893713e+00 -4.62326650e+00 | -4.62409041e+00 1.55893713e+00 -4.62326650e+00 11 -2.38328516e+00 -6.05018495e-01 -4.60792262e+00 | -2.38328516e+00 -6.05018495e-01 -4.60792262e+00 12 4.36670766e+00 -2.43963982e+00 4.75740065e+00 | 4.36670766e+00 -2.43963982e+00 4.75740065e+00 13 2.64066790e+00 1.48572119e+00 4.47378847e+00 | 2.64066790e+00 1.48572119e+00 4.47378847e+00 14 -4.62409041e+00 1.55893713e+00 -4.62326650e+00 | -4.62409041e+00 1.55893713e+00 -4.62326650e+00 15 -2.38328516e+00 -6.05018495e-01 -4.60792262e+00 | -2.38328516e+00 -6.05018495e-01 -4.60792262e+00 16 4.36670766e+00 -2.43963982e+00 4.75740065e+00 | 4.36670766e+00 -2.43963982e+00 4.75740065e+00 17 2.64066790e+00 1.48572119e+00 4.47378847e+00 | 2.64066790e+00 1.48572119e+00 4.47378847e+00 18 -4.62409041e+00 1.55893713e+00 -4.62326650e+00 | -4.62409041e+00 1.55893713e+00 -4.62326650e+00 19 -2.38328516e+00 -6.05018495e-01 -4.60792262e+00 | -2.38328516e+00 -6.05018495e-01 -4.60792262e+00 20 4.36670766e+00 -2.43963982e+00 4.75740065e+00 | 4.36670766e+00 -2.43963982e+00 4.75740065e+00 21 2.64066790e+00 1.48572119e+00 4.47378847e+00 | 2.64066790e+00 1.48572119e+00 4.47378847e+00 22 -4.62409041e+00 1.55893713e+00 -4.62326650e+00 | -4.62409041e+00 1.55893713e+00 -4.62326650e+00 23 -2.38328516e+00 -6.05018495e-01 -4.60792262e+00 | -2.38328516e+00 -6.05018495e-01 -4.60792262e+00 24 4.36670766e+00 -2.43963982e+00 4.75740065e+00 | 4.36670766e+00 -2.43963982e+00 4.75740065e+00 25 2.64066790e+00 1.48572119e+00 4.47378847e+00 | 2.64066790e+00 1.48572119e+00 4.47378847e+00 26 -4.62409041e+00 1.55893713e+00 -4.62326650e+00 | -4.62409041e+00 1.55893713e+00 -4.62326650e+00 27 -2.38328516e+00 -6.05018495e-01 -4.60792262e+00 | -2.38328516e+00 -6.05018495e-01 -4.60792262e+00 28 4.36670766e+00 -2.43963982e+00 4.75740065e+00 | 4.36670766e+00 -2.43963982e+00 4.75740065e+00 29 2.64066790e+00 1.48572119e+00 4.47378847e+00 | 2.64066790e+00 1.48572119e+00 4.47378847e+00 30 -4.62409041e+00 1.55893713e+00 -4.62326650e+00 | -4.62409041e+00 1.55893713e+00 -4.62326650e+00 31 -2.38328516e+00 -6.05018495e-01 -4.60792262e+00 | -2.38328516e+00 -6.05018495e-01 -4.60792262e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Pd, PBC = TTF (Configuration in file "config-HPd-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)) = -21.216238369777173 2^p V(r_1,...,r_N) = -21.216238369777344 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 -1.35549291e+00 -7.98359388e-01 5.01181838e-01 | -1.35549291e+00 -7.98359388e-01 5.01181838e-01 1 1.34027518e+00 7.81110921e-01 5.34241325e-01 | 1.34027518e+00 7.81110921e-01 5.34241325e-01 2 3.49124060e+00 3.54717788e+00 -7.72821326e-01 | 3.49124060e+00 3.54717788e+00 -7.72821326e-01 3 -3.47602287e+00 -3.52992942e+00 -2.62601837e-01 | -3.47602287e+00 -3.52992942e+00 -2.62601837e-01 4 -1.35549291e+00 -7.98359388e-01 5.01181838e-01 | -1.35549291e+00 -7.98359388e-01 5.01181838e-01 5 1.34027518e+00 7.81110921e-01 5.34241325e-01 | 1.34027518e+00 7.81110921e-01 5.34241325e-01 6 3.49124060e+00 3.54717788e+00 -7.72821326e-01 | 3.49124060e+00 3.54717788e+00 -7.72821326e-01 7 -3.47602287e+00 -3.52992942e+00 -2.62601837e-01 | -3.47602287e+00 -3.52992942e+00 -2.62601837e-01 8 -1.35549291e+00 -7.98359388e-01 5.01181838e-01 | -1.35549291e+00 -7.98359388e-01 5.01181838e-01 9 1.34027518e+00 7.81110921e-01 5.34241325e-01 | 1.34027518e+00 7.81110921e-01 5.34241325e-01 10 3.49124060e+00 3.54717788e+00 -7.72821326e-01 | 3.49124060e+00 3.54717788e+00 -7.72821326e-01 11 -3.47602287e+00 -3.52992942e+00 -2.62601837e-01 | -3.47602287e+00 -3.52992942e+00 -2.62601837e-01 12 -1.35549291e+00 -7.98359388e-01 5.01181838e-01 | -1.35549291e+00 -7.98359388e-01 5.01181838e-01 13 1.34027518e+00 7.81110921e-01 5.34241325e-01 | 1.34027518e+00 7.81110921e-01 5.34241325e-01 14 3.49124060e+00 3.54717788e+00 -7.72821326e-01 | 3.49124060e+00 3.54717788e+00 -7.72821326e-01 15 -3.47602287e+00 -3.52992942e+00 -2.62601837e-01 | -3.47602287e+00 -3.52992942e+00 -2.62601837e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Pd, PBC = TFT (Configuration in file "config-HPd-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)) = -19.393474001945254 2^p V(r_1,...,r_N) = -19.39347400194529 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 -4.02155035e+00 7.60894228e-01 3.16487688e+00 | -4.02155035e+00 7.60894228e-01 3.16487688e+00 1 1.99450887e+00 -2.39264592e-02 -1.77407542e+00 | 1.99450887e+00 -2.39264592e-02 -1.77407542e+00 2 4.09768858e+00 -7.36121819e-01 -3.14662143e+00 | 4.09768858e+00 -7.36121819e-01 -3.14662143e+00 3 -2.07064709e+00 -8.45950025e-04 1.75581997e+00 | -2.07064709e+00 -8.45950025e-04 1.75581997e+00 4 -4.02155035e+00 7.60894228e-01 3.16487688e+00 | -4.02155035e+00 7.60894228e-01 3.16487688e+00 5 1.99450887e+00 -2.39264592e-02 -1.77407542e+00 | 1.99450887e+00 -2.39264592e-02 -1.77407542e+00 6 4.09768858e+00 -7.36121819e-01 -3.14662143e+00 | 4.09768858e+00 -7.36121819e-01 -3.14662143e+00 7 -2.07064709e+00 -8.45950025e-04 1.75581997e+00 | -2.07064709e+00 -8.45950025e-04 1.75581997e+00 8 -4.02155035e+00 7.60894228e-01 3.16487688e+00 | -4.02155035e+00 7.60894228e-01 3.16487688e+00 9 1.99450887e+00 -2.39264592e-02 -1.77407542e+00 | 1.99450887e+00 -2.39264592e-02 -1.77407542e+00 10 4.09768858e+00 -7.36121819e-01 -3.14662143e+00 | 4.09768858e+00 -7.36121819e-01 -3.14662143e+00 11 -2.07064709e+00 -8.45950025e-04 1.75581997e+00 | -2.07064709e+00 -8.45950025e-04 1.75581997e+00 12 -4.02155035e+00 7.60894228e-01 3.16487688e+00 | -4.02155035e+00 7.60894228e-01 3.16487688e+00 13 1.99450887e+00 -2.39264592e-02 -1.77407542e+00 | 1.99450887e+00 -2.39264592e-02 -1.77407542e+00 14 4.09768858e+00 -7.36121819e-01 -3.14662143e+00 | 4.09768858e+00 -7.36121819e-01 -3.14662143e+00 15 -2.07064709e+00 -8.45950025e-04 1.75581997e+00 | -2.07064709e+00 -8.45950025e-04 1.75581997e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Pd, PBC = TFF (Configuration in file "config-HPd-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)) = -13.208933518131063 2^p V(r_1,...,r_N) = -13.208933518131053 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 2.38581995e-01 -2.98468374e+00 -2.22672739e+00 | 2.38581995e-01 -2.98468374e+00 -2.22672739e+00 1 -4.53521183e-01 -8.38094079e-02 1.81546630e-01 | -4.53521183e-01 -8.38094079e-02 1.81546630e-01 2 1.17458097e-01 1.81270728e-01 -2.53623567e-01 | 1.17458097e-01 1.81270728e-01 -2.53623567e-01 3 9.74810911e-02 2.88722242e+00 2.29880433e+00 | 9.74810911e-02 2.88722242e+00 2.29880433e+00 4 2.38581995e-01 -2.98468374e+00 -2.22672739e+00 | 2.38581995e-01 -2.98468374e+00 -2.22672739e+00 5 -4.53521183e-01 -8.38094079e-02 1.81546630e-01 | -4.53521183e-01 -8.38094079e-02 1.81546630e-01 6 1.17458097e-01 1.81270728e-01 -2.53623567e-01 | 1.17458097e-01 1.81270728e-01 -2.53623567e-01 7 9.74810911e-02 2.88722242e+00 2.29880433e+00 | 9.74810911e-02 2.88722242e+00 2.29880433e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Pd, PBC = FTT (Configuration in file "config-HPd-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.204956853426445 2^p V(r_1,...,r_N) = -18.204956853426477 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 1.15065777e-01 4.16238637e+00 -3.22780446e+00 | 1.15065777e-01 4.16238637e+00 -3.22780446e+00 1 9.12415313e-02 3.20110348e+00 -1.20622184e+00 | 9.12415313e-02 3.20110348e+00 -1.20622184e+00 2 8.79092700e-01 -2.86255143e+00 1.76857665e+00 | 8.79092700e-01 -2.86255143e+00 1.76857665e+00 3 -1.08540001e+00 -4.50093843e+00 2.66544965e+00 | -1.08540001e+00 -4.50093843e+00 2.66544965e+00 4 1.15065777e-01 4.16238637e+00 -3.22780446e+00 | 1.15065777e-01 4.16238637e+00 -3.22780446e+00 5 9.12415313e-02 3.20110348e+00 -1.20622184e+00 | 9.12415313e-02 3.20110348e+00 -1.20622184e+00 6 8.79092700e-01 -2.86255143e+00 1.76857665e+00 | 8.79092700e-01 -2.86255143e+00 1.76857665e+00 7 -1.08540001e+00 -4.50093843e+00 2.66544965e+00 | -1.08540001e+00 -4.50093843e+00 2.66544965e+00 8 1.15065777e-01 4.16238637e+00 -3.22780446e+00 | 1.15065777e-01 4.16238637e+00 -3.22780446e+00 9 9.12415313e-02 3.20110348e+00 -1.20622184e+00 | 9.12415313e-02 3.20110348e+00 -1.20622184e+00 10 8.79092700e-01 -2.86255143e+00 1.76857665e+00 | 8.79092700e-01 -2.86255143e+00 1.76857665e+00 11 -1.08540001e+00 -4.50093843e+00 2.66544965e+00 | -1.08540001e+00 -4.50093843e+00 2.66544965e+00 12 1.15065777e-01 4.16238637e+00 -3.22780446e+00 | 1.15065777e-01 4.16238637e+00 -3.22780446e+00 13 9.12415313e-02 3.20110348e+00 -1.20622184e+00 | 9.12415313e-02 3.20110348e+00 -1.20622184e+00 14 8.79092700e-01 -2.86255143e+00 1.76857665e+00 | 8.79092700e-01 -2.86255143e+00 1.76857665e+00 15 -1.08540001e+00 -4.50093843e+00 2.66544965e+00 | -1.08540001e+00 -4.50093843e+00 2.66544965e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Pd, PBC = FTF (Configuration in file "config-HPd-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)) = -11.364692542593222 2^p V(r_1,...,r_N) = -11.364692542593211 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 -2.21742496e+00 -1.08283548e-01 -3.28004191e+00 | -2.21742496e+00 -1.08283548e-01 -3.28004191e+00 1 3.09787512e+00 1.80958625e-01 -3.53858413e+00 | 3.09787512e+00 1.80958625e-01 -3.53858413e+00 2 2.21204068e+00 8.45562368e-02 2.92717198e+00 | 2.21204068e+00 8.45562368e-02 2.92717198e+00 3 -3.09249084e+00 -1.57231314e-01 3.89145406e+00 | -3.09249084e+00 -1.57231314e-01 3.89145406e+00 4 -2.21742496e+00 -1.08283548e-01 -3.28004191e+00 | -2.21742496e+00 -1.08283548e-01 -3.28004191e+00 5 3.09787512e+00 1.80958625e-01 -3.53858413e+00 | 3.09787512e+00 1.80958625e-01 -3.53858413e+00 6 2.21204068e+00 8.45562368e-02 2.92717198e+00 | 2.21204068e+00 8.45562368e-02 2.92717198e+00 7 -3.09249084e+00 -1.57231314e-01 3.89145406e+00 | -3.09249084e+00 -1.57231314e-01 3.89145406e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H Pd, PBC = FFT (Configuration in file "config-HPd-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)) = -9.366593555222908 2^p V(r_1,...,r_N) = -9.366593555222908 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 -3.90707447e+00 1.92145653e+00 1.59674689e+00 | -3.90707447e+00 1.92145653e+00 1.59674689e+00 1 1.38741441e+00 -1.73939961e+00 -2.59524363e-01 | 1.38741441e+00 -1.73939961e+00 -2.59524363e-01 2 4.13241245e+00 1.30481020e+00 -1.76759433e+00 | 4.13241245e+00 1.30481020e+00 -1.76759433e+00 3 -1.61275240e+00 -1.48686712e+00 4.30371803e-01 | -1.61275240e+00 -1.48686712e+00 4.30371803e-01 4 -3.90707447e+00 1.92145653e+00 1.59674689e+00 | -3.90707447e+00 1.92145653e+00 1.59674689e+00 5 1.38741441e+00 -1.73939961e+00 -2.59524363e-01 | 1.38741441e+00 -1.73939961e+00 -2.59524363e-01 6 4.13241245e+00 1.30481020e+00 -1.76759433e+00 | 4.13241245e+00 1.30481020e+00 -1.76759433e+00 7 -1.61275240e+00 -1.48686712e+00 4.30371803e-01 | -1.61275240e+00 -1.48686712e+00 4.30371803e-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.