!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_001 Supported species : Pd V Y random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = 450.35689195759824 2^p V(r_1,...,r_N) = 450.3568919575986 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 4.19397608e+01 -5.30525663e+01 -1.38743999e+01 | 4.19397608e+01 -5.30525663e+01 -1.38743999e+01 1 -5.07073962e+01 1.01721821e+01 -1.78421255e+01 | -5.07073962e+01 1.01721821e+01 -1.78421255e+01 2 -9.92815474e+00 -7.79444341e-01 -9.05037381e+00 | -9.92815474e+00 -7.79444341e-01 -9.05037381e+00 3 1.86957902e+01 4.36598286e+01 4.07668992e+01 | 1.86957902e+01 4.36598286e+01 4.07668992e+01 4 4.19397608e+01 -5.30525663e+01 -1.38743999e+01 | 4.19397608e+01 -5.30525663e+01 -1.38743999e+01 5 -5.07073962e+01 1.01721821e+01 -1.78421255e+01 | -5.07073962e+01 1.01721821e+01 -1.78421255e+01 6 -9.92815474e+00 -7.79444341e-01 -9.05037381e+00 | -9.92815474e+00 -7.79444341e-01 -9.05037381e+00 7 1.86957902e+01 4.36598286e+01 4.07668992e+01 | 1.86957902e+01 4.36598286e+01 4.07668992e+01 8 4.19397608e+01 -5.30525663e+01 -1.38743999e+01 | 4.19397608e+01 -5.30525663e+01 -1.38743999e+01 9 -5.07073962e+01 1.01721821e+01 -1.78421255e+01 | -5.07073962e+01 1.01721821e+01 -1.78421255e+01 10 -9.92815474e+00 -7.79444341e-01 -9.05037381e+00 | -9.92815474e+00 -7.79444341e-01 -9.05037381e+00 11 1.86957902e+01 4.36598286e+01 4.07668992e+01 | 1.86957902e+01 4.36598286e+01 4.07668992e+01 12 4.19397608e+01 -5.30525663e+01 -1.38743999e+01 | 4.19397608e+01 -5.30525663e+01 -1.38743999e+01 13 -5.07073962e+01 1.01721821e+01 -1.78421255e+01 | -5.07073962e+01 1.01721821e+01 -1.78421255e+01 14 -9.92815474e+00 -7.79444341e-01 -9.05037381e+00 | -9.92815474e+00 -7.79444341e-01 -9.05037381e+00 15 1.86957902e+01 4.36598286e+01 4.07668992e+01 | 1.86957902e+01 4.36598286e+01 4.07668992e+01 16 4.19397608e+01 -5.30525663e+01 -1.38743999e+01 | 4.19397608e+01 -5.30525663e+01 -1.38743999e+01 17 -5.07073962e+01 1.01721821e+01 -1.78421255e+01 | -5.07073962e+01 1.01721821e+01 -1.78421255e+01 18 -9.92815474e+00 -7.79444341e-01 -9.05037381e+00 | -9.92815474e+00 -7.79444341e-01 -9.05037381e+00 19 1.86957902e+01 4.36598286e+01 4.07668992e+01 | 1.86957902e+01 4.36598286e+01 4.07668992e+01 20 4.19397608e+01 -5.30525663e+01 -1.38743999e+01 | 4.19397608e+01 -5.30525663e+01 -1.38743999e+01 21 -5.07073962e+01 1.01721821e+01 -1.78421255e+01 | -5.07073962e+01 1.01721821e+01 -1.78421255e+01 22 -9.92815474e+00 -7.79444341e-01 -9.05037381e+00 | -9.92815474e+00 -7.79444341e-01 -9.05037381e+00 23 1.86957902e+01 4.36598286e+01 4.07668992e+01 | 1.86957902e+01 4.36598286e+01 4.07668992e+01 24 4.19397608e+01 -5.30525663e+01 -1.38743999e+01 | 4.19397608e+01 -5.30525663e+01 -1.38743999e+01 25 -5.07073962e+01 1.01721821e+01 -1.78421255e+01 | -5.07073962e+01 1.01721821e+01 -1.78421255e+01 26 -9.92815474e+00 -7.79444341e-01 -9.05037381e+00 | -9.92815474e+00 -7.79444341e-01 -9.05037381e+00 27 1.86957902e+01 4.36598286e+01 4.07668992e+01 | 1.86957902e+01 4.36598286e+01 4.07668992e+01 28 4.19397608e+01 -5.30525663e+01 -1.38743999e+01 | 4.19397608e+01 -5.30525663e+01 -1.38743999e+01 29 -5.07073962e+01 1.01721821e+01 -1.78421255e+01 | -5.07073962e+01 1.01721821e+01 -1.78421255e+01 30 -9.92815474e+00 -7.79444341e-01 -9.05037381e+00 | -9.92815474e+00 -7.79444341e-01 -9.05037381e+00 31 1.86957902e+01 4.36598286e+01 4.07668992e+01 | 1.86957902e+01 4.36598286e+01 4.07668992e+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)) = 219.52940607367253 2^p V(r_1,...,r_N) = 219.52940607367282 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 5.01395696e+01 8.94644296e+01 -8.19048227e+01 | 5.01395696e+01 8.94644296e+01 -8.19048227e+01 1 -5.79564521e+01 -4.68037336e+01 -6.79408790e+01 | -5.79564521e+01 -4.68037336e+01 -6.79408790e+01 2 -1.58658123e+01 -1.49772791e+01 5.07684404e+01 | -1.58658123e+01 -1.49772791e+01 5.07684404e+01 3 2.36826948e+01 -2.76834169e+01 9.90772613e+01 | 2.36826948e+01 -2.76834169e+01 9.90772613e+01 4 5.01395696e+01 8.94644296e+01 -8.19048227e+01 | 5.01395696e+01 8.94644296e+01 -8.19048227e+01 5 -5.79564521e+01 -4.68037336e+01 -6.79408790e+01 | -5.79564521e+01 -4.68037336e+01 -6.79408790e+01 6 -1.58658123e+01 -1.49772791e+01 5.07684404e+01 | -1.58658123e+01 -1.49772791e+01 5.07684404e+01 7 2.36826948e+01 -2.76834169e+01 9.90772613e+01 | 2.36826948e+01 -2.76834169e+01 9.90772613e+01 8 5.01395696e+01 8.94644296e+01 -8.19048227e+01 | 5.01395696e+01 8.94644296e+01 -8.19048227e+01 9 -5.79564521e+01 -4.68037336e+01 -6.79408790e+01 | -5.79564521e+01 -4.68037336e+01 -6.79408790e+01 10 -1.58658123e+01 -1.49772791e+01 5.07684404e+01 | -1.58658123e+01 -1.49772791e+01 5.07684404e+01 11 2.36826948e+01 -2.76834169e+01 9.90772613e+01 | 2.36826948e+01 -2.76834169e+01 9.90772613e+01 12 5.01395696e+01 8.94644296e+01 -8.19048227e+01 | 5.01395696e+01 8.94644296e+01 -8.19048227e+01 13 -5.79564521e+01 -4.68037336e+01 -6.79408790e+01 | -5.79564521e+01 -4.68037336e+01 -6.79408790e+01 14 -1.58658123e+01 -1.49772791e+01 5.07684404e+01 | -1.58658123e+01 -1.49772791e+01 5.07684404e+01 15 2.36826948e+01 -2.76834169e+01 9.90772613e+01 | 2.36826948e+01 -2.76834169e+01 9.90772613e+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)) = 204.9664625944735 2^p V(r_1,...,r_N) = 204.96646259447323 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 -5.95725936e+01 -4.73835834e+01 3.21701547e+01 | -5.95725936e+01 -4.73835834e+01 3.21701547e+01 1 6.24627878e+01 6.78127158e+01 4.69467872e+01 | 6.24627878e+01 6.78127158e+01 4.69467872e+01 2 5.42032241e+01 -7.78784099e+01 -5.01041769e+01 | 5.42032241e+01 -7.78784099e+01 -5.01041769e+01 3 -5.70934183e+01 5.74492775e+01 -2.90127650e+01 | -5.70934183e+01 5.74492775e+01 -2.90127650e+01 4 -5.95725936e+01 -4.73835834e+01 3.21701547e+01 | -5.95725936e+01 -4.73835834e+01 3.21701547e+01 5 6.24627878e+01 6.78127158e+01 4.69467872e+01 | 6.24627878e+01 6.78127158e+01 4.69467872e+01 6 5.42032241e+01 -7.78784099e+01 -5.01041769e+01 | 5.42032241e+01 -7.78784099e+01 -5.01041769e+01 7 -5.70934183e+01 5.74492775e+01 -2.90127650e+01 | -5.70934183e+01 5.74492775e+01 -2.90127650e+01 8 -5.95725936e+01 -4.73835834e+01 3.21701547e+01 | -5.95725936e+01 -4.73835834e+01 3.21701547e+01 9 6.24627878e+01 6.78127158e+01 4.69467872e+01 | 6.24627878e+01 6.78127158e+01 4.69467872e+01 10 5.42032241e+01 -7.78784099e+01 -5.01041769e+01 | 5.42032241e+01 -7.78784099e+01 -5.01041769e+01 11 -5.70934183e+01 5.74492775e+01 -2.90127650e+01 | -5.70934183e+01 5.74492775e+01 -2.90127650e+01 12 -5.95725936e+01 -4.73835834e+01 3.21701547e+01 | -5.95725936e+01 -4.73835834e+01 3.21701547e+01 13 6.24627878e+01 6.78127158e+01 4.69467872e+01 | 6.24627878e+01 6.78127158e+01 4.69467872e+01 14 5.42032241e+01 -7.78784099e+01 -5.01041769e+01 | 5.42032241e+01 -7.78784099e+01 -5.01041769e+01 15 -5.70934183e+01 5.74492775e+01 -2.90127650e+01 | -5.70934183e+01 5.74492775e+01 -2.90127650e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 18.396847739389194 2^p V(r_1,...,r_N) = 18.39684773938921 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 -2.24555566e+01 -3.10128966e+01 -9.85558802e+00 | -2.24555566e+01 -3.10128966e+01 -9.85558802e+00 1 2.36849646e+01 3.87719192e+01 -1.95800396e+01 | 2.36849646e+01 3.87719192e+01 -1.95800396e+01 2 1.81864555e+01 -3.66084821e+01 1.95746338e+01 | 1.81864555e+01 -3.66084821e+01 1.95746338e+01 3 -1.94158636e+01 2.88494595e+01 9.86099377e+00 | -1.94158636e+01 2.88494595e+01 9.86099377e+00 4 -2.24555566e+01 -3.10128966e+01 -9.85558802e+00 | -2.24555566e+01 -3.10128966e+01 -9.85558802e+00 5 2.36849646e+01 3.87719192e+01 -1.95800396e+01 | 2.36849646e+01 3.87719192e+01 -1.95800396e+01 6 1.81864555e+01 -3.66084821e+01 1.95746338e+01 | 1.81864555e+01 -3.66084821e+01 1.95746338e+01 7 -1.94158636e+01 2.88494595e+01 9.86099377e+00 | -1.94158636e+01 2.88494595e+01 9.86099377e+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)) = 205.77376731705326 2^p V(r_1,...,r_N) = 205.77376731705326 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 -5.21818179e+01 -6.94539712e+01 7.86545969e+01 | -5.21818179e+01 -6.94539712e+01 7.86545969e+01 1 3.05395094e+01 -3.64741591e+01 -3.96030634e+00 | 3.05395094e+01 -3.64741591e+01 -3.96030634e+00 2 5.06410754e+01 4.60968452e+01 -6.12119468e+00 | 5.06410754e+01 4.60968452e+01 -6.12119468e+00 3 -2.89987668e+01 5.98312850e+01 -6.85730959e+01 | -2.89987668e+01 5.98312850e+01 -6.85730959e+01 4 -5.21818179e+01 -6.94539712e+01 7.86545969e+01 | -5.21818179e+01 -6.94539712e+01 7.86545969e+01 5 3.05395094e+01 -3.64741591e+01 -3.96030634e+00 | 3.05395094e+01 -3.64741591e+01 -3.96030634e+00 6 5.06410754e+01 4.60968452e+01 -6.12119468e+00 | 5.06410754e+01 4.60968452e+01 -6.12119468e+00 7 -2.89987668e+01 5.98312850e+01 -6.85730959e+01 | -2.89987668e+01 5.98312850e+01 -6.85730959e+01 8 -5.21818179e+01 -6.94539712e+01 7.86545969e+01 | -5.21818179e+01 -6.94539712e+01 7.86545969e+01 9 3.05395094e+01 -3.64741591e+01 -3.96030634e+00 | 3.05395094e+01 -3.64741591e+01 -3.96030634e+00 10 5.06410754e+01 4.60968452e+01 -6.12119468e+00 | 5.06410754e+01 4.60968452e+01 -6.12119468e+00 11 -2.89987668e+01 5.98312850e+01 -6.85730959e+01 | -2.89987668e+01 5.98312850e+01 -6.85730959e+01 12 -5.21818179e+01 -6.94539712e+01 7.86545969e+01 | -5.21818179e+01 -6.94539712e+01 7.86545969e+01 13 3.05395094e+01 -3.64741591e+01 -3.96030634e+00 | 3.05395094e+01 -3.64741591e+01 -3.96030634e+00 14 5.06410754e+01 4.60968452e+01 -6.12119468e+00 | 5.06410754e+01 4.60968452e+01 -6.12119468e+00 15 -2.89987668e+01 5.98312850e+01 -6.85730959e+01 | -2.89987668e+01 5.98312850e+01 -6.85730959e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 99.92855974738193 2^p V(r_1,...,r_N) = 99.92855974738197 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 -5.93949043e+01 -1.44033364e+01 -8.23092361e+01 | -5.93949043e+01 -1.44033364e+01 -8.23092361e+01 1 3.73898430e+01 -3.24102372e+01 -4.82061181e+01 | 3.73898430e+01 -3.24102372e+01 -4.82061181e+01 2 7.57709281e+01 -1.93658350e+01 7.63093295e+01 | 7.57709281e+01 -1.93658350e+01 7.63093295e+01 3 -5.37658668e+01 6.61794086e+01 5.42060246e+01 | -5.37658668e+01 6.61794086e+01 5.42060246e+01 4 -5.93949043e+01 -1.44033364e+01 -8.23092361e+01 | -5.93949043e+01 -1.44033364e+01 -8.23092361e+01 5 3.73898430e+01 -3.24102372e+01 -4.82061181e+01 | 3.73898430e+01 -3.24102372e+01 -4.82061181e+01 6 7.57709281e+01 -1.93658350e+01 7.63093295e+01 | 7.57709281e+01 -1.93658350e+01 7.63093295e+01 7 -5.37658668e+01 6.61794086e+01 5.42060246e+01 | -5.37658668e+01 6.61794086e+01 5.42060246e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 132.92174675579818 2^p V(r_1,...,r_N) = 132.92174675579827 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 -4.96814670e+01 -8.50110894e+01 -4.10496779e+01 | -4.96814670e+01 -8.50110894e+01 -4.10496779e+01 1 5.62555487e+01 6.97571587e+01 -1.34441490e+01 | 5.62555487e+01 6.97571587e+01 -1.34441490e+01 2 8.62566136e+01 -7.36467472e+01 -1.77885683e+01 | 8.62566136e+01 -7.36467472e+01 -1.77885683e+01 3 -9.28306953e+01 8.89006779e+01 7.22823952e+01 | -9.28306953e+01 8.89006779e+01 7.22823952e+01 4 -4.96814670e+01 -8.50110894e+01 -4.10496779e+01 | -4.96814670e+01 -8.50110894e+01 -4.10496779e+01 5 5.62555487e+01 6.97571587e+01 -1.34441490e+01 | 5.62555487e+01 6.97571587e+01 -1.34441490e+01 6 8.62566136e+01 -7.36467472e+01 -1.77885683e+01 | 8.62566136e+01 -7.36467472e+01 -1.77885683e+01 7 -9.28306953e+01 8.89006779e+01 7.22823952e+01 | -9.28306953e+01 8.89006779e+01 7.22823952e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTT (Configuration in file "config-V-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)) = 39.24567893457644 2^p V(r_1,...,r_N) = 39.24567893457672 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 2.26596139e+00 -3.65180067e+00 6.13548395e+00 | 2.26596139e+00 -3.65180067e+00 6.13548395e+00 1 -1.69475665e+00 3.78452604e+00 -4.80914777e+00 | -1.69475665e+00 3.78452604e+00 -4.80914777e+00 2 -2.33333830e+00 -6.06817117e+00 1.55889994e+00 | -2.33333830e+00 -6.06817117e+00 1.55889994e+00 3 1.76213356e+00 5.93544580e+00 -2.88523612e+00 | 1.76213356e+00 5.93544580e+00 -2.88523612e+00 4 2.26596139e+00 -3.65180067e+00 6.13548395e+00 | 2.26596139e+00 -3.65180067e+00 6.13548395e+00 5 -1.69475665e+00 3.78452604e+00 -4.80914777e+00 | -1.69475665e+00 3.78452604e+00 -4.80914777e+00 6 -2.33333830e+00 -6.06817117e+00 1.55889994e+00 | -2.33333830e+00 -6.06817117e+00 1.55889994e+00 7 1.76213356e+00 5.93544580e+00 -2.88523612e+00 | 1.76213356e+00 5.93544580e+00 -2.88523612e+00 8 2.26596139e+00 -3.65180067e+00 6.13548395e+00 | 2.26596139e+00 -3.65180067e+00 6.13548395e+00 9 -1.69475665e+00 3.78452604e+00 -4.80914777e+00 | -1.69475665e+00 3.78452604e+00 -4.80914777e+00 10 -2.33333830e+00 -6.06817117e+00 1.55889994e+00 | -2.33333830e+00 -6.06817117e+00 1.55889994e+00 11 1.76213356e+00 5.93544580e+00 -2.88523612e+00 | 1.76213356e+00 5.93544580e+00 -2.88523612e+00 12 2.26596139e+00 -3.65180067e+00 6.13548395e+00 | 2.26596139e+00 -3.65180067e+00 6.13548395e+00 13 -1.69475665e+00 3.78452604e+00 -4.80914777e+00 | -1.69475665e+00 3.78452604e+00 -4.80914777e+00 14 -2.33333830e+00 -6.06817117e+00 1.55889994e+00 | -2.33333830e+00 -6.06817117e+00 1.55889994e+00 15 1.76213356e+00 5.93544580e+00 -2.88523612e+00 | 1.76213356e+00 5.93544580e+00 -2.88523612e+00 16 2.26596139e+00 -3.65180067e+00 6.13548395e+00 | 2.26596139e+00 -3.65180067e+00 6.13548395e+00 17 -1.69475665e+00 3.78452604e+00 -4.80914777e+00 | -1.69475665e+00 3.78452604e+00 -4.80914777e+00 18 -2.33333830e+00 -6.06817117e+00 1.55889994e+00 | -2.33333830e+00 -6.06817117e+00 1.55889994e+00 19 1.76213356e+00 5.93544580e+00 -2.88523612e+00 | 1.76213356e+00 5.93544580e+00 -2.88523612e+00 20 2.26596139e+00 -3.65180067e+00 6.13548395e+00 | 2.26596139e+00 -3.65180067e+00 6.13548395e+00 21 -1.69475665e+00 3.78452604e+00 -4.80914777e+00 | -1.69475665e+00 3.78452604e+00 -4.80914777e+00 22 -2.33333830e+00 -6.06817117e+00 1.55889994e+00 | -2.33333830e+00 -6.06817117e+00 1.55889994e+00 23 1.76213356e+00 5.93544580e+00 -2.88523612e+00 | 1.76213356e+00 5.93544580e+00 -2.88523612e+00 24 2.26596139e+00 -3.65180067e+00 6.13548395e+00 | 2.26596139e+00 -3.65180067e+00 6.13548395e+00 25 -1.69475665e+00 3.78452604e+00 -4.80914777e+00 | -1.69475665e+00 3.78452604e+00 -4.80914777e+00 26 -2.33333830e+00 -6.06817117e+00 1.55889994e+00 | -2.33333830e+00 -6.06817117e+00 1.55889994e+00 27 1.76213356e+00 5.93544580e+00 -2.88523612e+00 | 1.76213356e+00 5.93544580e+00 -2.88523612e+00 28 2.26596139e+00 -3.65180067e+00 6.13548395e+00 | 2.26596139e+00 -3.65180067e+00 6.13548395e+00 29 -1.69475665e+00 3.78452604e+00 -4.80914777e+00 | -1.69475665e+00 3.78452604e+00 -4.80914777e+00 30 -2.33333830e+00 -6.06817117e+00 1.55889994e+00 | -2.33333830e+00 -6.06817117e+00 1.55889994e+00 31 1.76213356e+00 5.93544580e+00 -2.88523612e+00 | 1.76213356e+00 5.93544580e+00 -2.88523612e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TTF (Configuration in file "config-V-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)) = 1.024877885164279 2^p V(r_1,...,r_N) = 1.0248778851642693 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 4.59750602e+00 -5.89294425e+00 -1.20544253e+01 | 4.59750602e+00 -5.89294425e+00 -1.20544253e+01 1 -4.02214234e+00 3.92776597e+00 -1.60455706e+01 | -4.02214234e+00 3.92776597e+00 -1.60455706e+01 2 -3.41705665e+00 -4.53198569e+00 1.43684452e+01 | -3.41705665e+00 -4.53198569e+00 1.43684452e+01 3 2.84169296e+00 6.49716397e+00 1.37315508e+01 | 2.84169296e+00 6.49716397e+00 1.37315508e+01 4 4.59750602e+00 -5.89294425e+00 -1.20544253e+01 | 4.59750602e+00 -5.89294425e+00 -1.20544253e+01 5 -4.02214234e+00 3.92776597e+00 -1.60455706e+01 | -4.02214234e+00 3.92776597e+00 -1.60455706e+01 6 -3.41705665e+00 -4.53198569e+00 1.43684452e+01 | -3.41705665e+00 -4.53198569e+00 1.43684452e+01 7 2.84169296e+00 6.49716397e+00 1.37315508e+01 | 2.84169296e+00 6.49716397e+00 1.37315508e+01 8 4.59750602e+00 -5.89294425e+00 -1.20544253e+01 | 4.59750602e+00 -5.89294425e+00 -1.20544253e+01 9 -4.02214234e+00 3.92776597e+00 -1.60455706e+01 | -4.02214234e+00 3.92776597e+00 -1.60455706e+01 10 -3.41705665e+00 -4.53198569e+00 1.43684452e+01 | -3.41705665e+00 -4.53198569e+00 1.43684452e+01 11 2.84169296e+00 6.49716397e+00 1.37315508e+01 | 2.84169296e+00 6.49716397e+00 1.37315508e+01 12 4.59750602e+00 -5.89294425e+00 -1.20544253e+01 | 4.59750602e+00 -5.89294425e+00 -1.20544253e+01 13 -4.02214234e+00 3.92776597e+00 -1.60455706e+01 | -4.02214234e+00 3.92776597e+00 -1.60455706e+01 14 -3.41705665e+00 -4.53198569e+00 1.43684452e+01 | -3.41705665e+00 -4.53198569e+00 1.43684452e+01 15 2.84169296e+00 6.49716397e+00 1.37315508e+01 | 2.84169296e+00 6.49716397e+00 1.37315508e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFT (Configuration in file "config-V-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)) = 9.880749219669895 2^p V(r_1,...,r_N) = 9.880749219669873 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 7.18310404e+00 -1.60984083e+01 4.97441720e+00 | 7.18310404e+00 -1.60984083e+01 4.97441720e+00 1 -4.46185945e+00 1.69081437e+01 8.05323632e+00 | -4.46185945e+00 1.69081437e+01 8.05323632e+00 2 -7.49350625e+00 -1.50843518e+01 -7.68099648e+00 | -7.49350625e+00 -1.50843518e+01 -7.68099648e+00 3 4.77226167e+00 1.42746164e+01 -5.34665704e+00 | 4.77226167e+00 1.42746164e+01 -5.34665704e+00 4 7.18310404e+00 -1.60984083e+01 4.97441720e+00 | 7.18310404e+00 -1.60984083e+01 4.97441720e+00 5 -4.46185945e+00 1.69081437e+01 8.05323632e+00 | -4.46185945e+00 1.69081437e+01 8.05323632e+00 6 -7.49350625e+00 -1.50843518e+01 -7.68099648e+00 | -7.49350625e+00 -1.50843518e+01 -7.68099648e+00 7 4.77226167e+00 1.42746164e+01 -5.34665704e+00 | 4.77226167e+00 1.42746164e+01 -5.34665704e+00 8 7.18310404e+00 -1.60984083e+01 4.97441720e+00 | 7.18310404e+00 -1.60984083e+01 4.97441720e+00 9 -4.46185945e+00 1.69081437e+01 8.05323632e+00 | -4.46185945e+00 1.69081437e+01 8.05323632e+00 10 -7.49350625e+00 -1.50843518e+01 -7.68099648e+00 | -7.49350625e+00 -1.50843518e+01 -7.68099648e+00 11 4.77226167e+00 1.42746164e+01 -5.34665704e+00 | 4.77226167e+00 1.42746164e+01 -5.34665704e+00 12 7.18310404e+00 -1.60984083e+01 4.97441720e+00 | 7.18310404e+00 -1.60984083e+01 4.97441720e+00 13 -4.46185945e+00 1.69081437e+01 8.05323632e+00 | -4.46185945e+00 1.69081437e+01 8.05323632e+00 14 -7.49350625e+00 -1.50843518e+01 -7.68099648e+00 | -7.49350625e+00 -1.50843518e+01 -7.68099648e+00 15 4.77226167e+00 1.42746164e+01 -5.34665704e+00 | 4.77226167e+00 1.42746164e+01 -5.34665704e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = TFF (Configuration in file "config-V-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)) = -11.248795677035652 2^p V(r_1,...,r_N) = -11.248795677035647 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 -2.54771109e+00 -7.51939337e+00 -1.01872278e+01 | -2.54771109e+00 -7.51939337e+00 -1.01872278e+01 1 1.76624731e+00 1.17484461e+01 -9.96678298e+00 | 1.76624731e+00 1.17484461e+01 -9.96678298e+00 2 2.14963284e+00 -9.73110439e+00 1.31792384e+01 | 2.14963284e+00 -9.73110439e+00 1.31792384e+01 3 -1.36816906e+00 5.50205165e+00 6.97477237e+00 | -1.36816906e+00 5.50205165e+00 6.97477237e+00 4 -2.54771109e+00 -7.51939337e+00 -1.01872278e+01 | -2.54771109e+00 -7.51939337e+00 -1.01872278e+01 5 1.76624731e+00 1.17484461e+01 -9.96678298e+00 | 1.76624731e+00 1.17484461e+01 -9.96678298e+00 6 2.14963284e+00 -9.73110439e+00 1.31792384e+01 | 2.14963284e+00 -9.73110439e+00 1.31792384e+01 7 -1.36816906e+00 5.50205165e+00 6.97477237e+00 | -1.36816906e+00 5.50205165e+00 6.97477237e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTT (Configuration in file "config-V-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)) = -28.45167416790596 2^p V(r_1,...,r_N) = -28.45167416790602 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.27307317e+00 -1.77048757e-01 -3.99814188e+00 | -8.27307317e+00 -1.77048757e-01 -3.99814188e+00 1 8.00906983e+00 -4.16431262e+00 -5.24230353e+00 | 8.00906983e+00 -4.16431262e+00 -5.24230353e+00 2 8.92177236e+00 4.21822965e+00 4.63724418e+00 | 8.92177236e+00 4.21822965e+00 4.63724418e+00 3 -8.65776903e+00 1.23131732e-01 4.60320123e+00 | -8.65776903e+00 1.23131732e-01 4.60320123e+00 4 -8.27307317e+00 -1.77048757e-01 -3.99814188e+00 | -8.27307317e+00 -1.77048757e-01 -3.99814188e+00 5 8.00906983e+00 -4.16431262e+00 -5.24230353e+00 | 8.00906983e+00 -4.16431262e+00 -5.24230353e+00 6 8.92177236e+00 4.21822965e+00 4.63724418e+00 | 8.92177236e+00 4.21822965e+00 4.63724418e+00 7 -8.65776903e+00 1.23131732e-01 4.60320123e+00 | -8.65776903e+00 1.23131732e-01 4.60320123e+00 8 -8.27307317e+00 -1.77048757e-01 -3.99814188e+00 | -8.27307317e+00 -1.77048757e-01 -3.99814188e+00 9 8.00906983e+00 -4.16431262e+00 -5.24230353e+00 | 8.00906983e+00 -4.16431262e+00 -5.24230353e+00 10 8.92177236e+00 4.21822965e+00 4.63724418e+00 | 8.92177236e+00 4.21822965e+00 4.63724418e+00 11 -8.65776903e+00 1.23131732e-01 4.60320123e+00 | -8.65776903e+00 1.23131732e-01 4.60320123e+00 12 -8.27307317e+00 -1.77048757e-01 -3.99814188e+00 | -8.27307317e+00 -1.77048757e-01 -3.99814188e+00 13 8.00906983e+00 -4.16431262e+00 -5.24230353e+00 | 8.00906983e+00 -4.16431262e+00 -5.24230353e+00 14 8.92177236e+00 4.21822965e+00 4.63724418e+00 | 8.92177236e+00 4.21822965e+00 4.63724418e+00 15 -8.65776903e+00 1.23131732e-01 4.60320123e+00 | -8.65776903e+00 1.23131732e-01 4.60320123e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FTF (Configuration in file "config-V-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)) = -22.15148015270484 2^p V(r_1,...,r_N) = -22.151480152704845 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 -4.58262614e+00 9.30164235e-01 -4.47558407e+00 | -4.58262614e+00 9.30164235e-01 -4.47558407e+00 1 4.60639096e+00 -1.63798430e+00 -4.19515224e+00 | 4.60639096e+00 -1.63798430e+00 -4.19515224e+00 2 4.47123900e+00 7.30408491e-01 5.36743390e+00 | 4.47123900e+00 7.30408491e-01 5.36743390e+00 3 -4.49500383e+00 -2.25884308e-02 3.30330240e+00 | -4.49500383e+00 -2.25884308e-02 3.30330240e+00 4 -4.58262614e+00 9.30164235e-01 -4.47558407e+00 | -4.58262614e+00 9.30164235e-01 -4.47558407e+00 5 4.60639096e+00 -1.63798430e+00 -4.19515224e+00 | 4.60639096e+00 -1.63798430e+00 -4.19515224e+00 6 4.47123900e+00 7.30408491e-01 5.36743390e+00 | 4.47123900e+00 7.30408491e-01 5.36743390e+00 7 -4.49500383e+00 -2.25884308e-02 3.30330240e+00 | -4.49500383e+00 -2.25884308e-02 3.30330240e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = V, PBC = FFT (Configuration in file "config-V-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.12398604303186259 2^p V(r_1,...,r_N) = 0.12398604303189385 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 -1.48919104e+01 -1.37715332e+01 -2.47566064e+00 | -1.48919104e+01 -1.37715332e+01 -2.47566064e+00 1 1.09140419e+01 1.47763892e+01 -8.38869647e+00 | 1.09140419e+01 1.47763892e+01 -8.38869647e+00 2 1.32709416e+01 -1.27314639e+01 7.56852332e+00 | 1.32709416e+01 -1.27314639e+01 7.56852332e+00 3 -9.29307304e+00 1.17266079e+01 3.29583379e+00 | -9.29307304e+00 1.17266079e+01 3.29583379e+00 4 -1.48919104e+01 -1.37715332e+01 -2.47566064e+00 | -1.48919104e+01 -1.37715332e+01 -2.47566064e+00 5 1.09140419e+01 1.47763892e+01 -8.38869647e+00 | 1.09140419e+01 1.47763892e+01 -8.38869647e+00 6 1.32709416e+01 -1.27314639e+01 7.56852332e+00 | 1.32709416e+01 -1.27314639e+01 7.56852332e+00 7 -9.29307304e+00 1.17266079e+01 3.29583379e+00 | -9.29307304e+00 1.17266079e+01 3.29583379e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = TTT (Configuration in file "config-Y-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)) = 669.3719119844282 2^p V(r_1,...,r_N) = 669.3719119844292 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 -9.29559966e+00 3.85009058e+00 -2.00941965e+00 | -9.29559966e+00 3.85009058e+00 -2.00941965e+00 1 4.30858551e+00 3.77272625e+00 -3.29727789e+00 | 4.30858551e+00 3.77272625e+00 -3.29727789e+00 2 6.89849878e-01 -1.11154834e+01 -2.55622326e+00 | 6.89849878e-01 -1.11154834e+01 -2.55622326e+00 3 4.29716428e+00 3.49266653e+00 7.86292080e+00 | 4.29716428e+00 3.49266653e+00 7.86292080e+00 4 -9.29559966e+00 3.85009058e+00 -2.00941965e+00 | -9.29559966e+00 3.85009058e+00 -2.00941965e+00 5 4.30858551e+00 3.77272625e+00 -3.29727789e+00 | 4.30858551e+00 3.77272625e+00 -3.29727789e+00 6 6.89849878e-01 -1.11154834e+01 -2.55622326e+00 | 6.89849878e-01 -1.11154834e+01 -2.55622326e+00 7 4.29716428e+00 3.49266653e+00 7.86292080e+00 | 4.29716428e+00 3.49266653e+00 7.86292080e+00 8 -9.29559966e+00 3.85009058e+00 -2.00941965e+00 | -9.29559966e+00 3.85009058e+00 -2.00941965e+00 9 4.30858551e+00 3.77272625e+00 -3.29727789e+00 | 4.30858551e+00 3.77272625e+00 -3.29727789e+00 10 6.89849878e-01 -1.11154834e+01 -2.55622326e+00 | 6.89849878e-01 -1.11154834e+01 -2.55622326e+00 11 4.29716428e+00 3.49266653e+00 7.86292080e+00 | 4.29716428e+00 3.49266653e+00 7.86292080e+00 12 -9.29559966e+00 3.85009058e+00 -2.00941965e+00 | -9.29559966e+00 3.85009058e+00 -2.00941965e+00 13 4.30858551e+00 3.77272625e+00 -3.29727789e+00 | 4.30858551e+00 3.77272625e+00 -3.29727789e+00 14 6.89849878e-01 -1.11154834e+01 -2.55622326e+00 | 6.89849878e-01 -1.11154834e+01 -2.55622326e+00 15 4.29716428e+00 3.49266653e+00 7.86292080e+00 | 4.29716428e+00 3.49266653e+00 7.86292080e+00 16 -9.29559966e+00 3.85009058e+00 -2.00941965e+00 | -9.29559966e+00 3.85009058e+00 -2.00941965e+00 17 4.30858551e+00 3.77272625e+00 -3.29727789e+00 | 4.30858551e+00 3.77272625e+00 -3.29727789e+00 18 6.89849878e-01 -1.11154834e+01 -2.55622326e+00 | 6.89849878e-01 -1.11154834e+01 -2.55622326e+00 19 4.29716428e+00 3.49266653e+00 7.86292080e+00 | 4.29716428e+00 3.49266653e+00 7.86292080e+00 20 -9.29559966e+00 3.85009058e+00 -2.00941965e+00 | -9.29559966e+00 3.85009058e+00 -2.00941965e+00 21 4.30858551e+00 3.77272625e+00 -3.29727789e+00 | 4.30858551e+00 3.77272625e+00 -3.29727789e+00 22 6.89849878e-01 -1.11154834e+01 -2.55622326e+00 | 6.89849878e-01 -1.11154834e+01 -2.55622326e+00 23 4.29716428e+00 3.49266653e+00 7.86292080e+00 | 4.29716428e+00 3.49266653e+00 7.86292080e+00 24 -9.29559966e+00 3.85009058e+00 -2.00941965e+00 | -9.29559966e+00 3.85009058e+00 -2.00941965e+00 25 4.30858551e+00 3.77272625e+00 -3.29727789e+00 | 4.30858551e+00 3.77272625e+00 -3.29727789e+00 26 6.89849878e-01 -1.11154834e+01 -2.55622326e+00 | 6.89849878e-01 -1.11154834e+01 -2.55622326e+00 27 4.29716428e+00 3.49266653e+00 7.86292080e+00 | 4.29716428e+00 3.49266653e+00 7.86292080e+00 28 -9.29559966e+00 3.85009058e+00 -2.00941965e+00 | -9.29559966e+00 3.85009058e+00 -2.00941965e+00 29 4.30858551e+00 3.77272625e+00 -3.29727789e+00 | 4.30858551e+00 3.77272625e+00 -3.29727789e+00 30 6.89849878e-01 -1.11154834e+01 -2.55622326e+00 | 6.89849878e-01 -1.11154834e+01 -2.55622326e+00 31 4.29716428e+00 3.49266653e+00 7.86292080e+00 | 4.29716428e+00 3.49266653e+00 7.86292080e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = TTF (Configuration in file "config-Y-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)) = 199.5544900101376 2^p V(r_1,...,r_N) = 199.55449001013776 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 4.80949729e+00 2.06281473e+00 -2.14525026e+01 | 4.80949729e+00 2.06281473e+00 -2.14525026e+01 1 3.70440276e+00 -1.10121120e+01 -1.83797045e+01 | 3.70440276e+00 -1.10121120e+01 -1.83797045e+01 2 3.36546985e+00 -4.40745737e+00 2.82412261e+01 | 3.36546985e+00 -4.40745737e+00 2.82412261e+01 3 -1.18793699e+01 1.33567547e+01 1.15909811e+01 | -1.18793699e+01 1.33567547e+01 1.15909811e+01 4 4.80949729e+00 2.06281473e+00 -2.14525026e+01 | 4.80949729e+00 2.06281473e+00 -2.14525026e+01 5 3.70440276e+00 -1.10121120e+01 -1.83797045e+01 | 3.70440276e+00 -1.10121120e+01 -1.83797045e+01 6 3.36546985e+00 -4.40745737e+00 2.82412261e+01 | 3.36546985e+00 -4.40745737e+00 2.82412261e+01 7 -1.18793699e+01 1.33567547e+01 1.15909811e+01 | -1.18793699e+01 1.33567547e+01 1.15909811e+01 8 4.80949729e+00 2.06281473e+00 -2.14525026e+01 | 4.80949729e+00 2.06281473e+00 -2.14525026e+01 9 3.70440276e+00 -1.10121120e+01 -1.83797045e+01 | 3.70440276e+00 -1.10121120e+01 -1.83797045e+01 10 3.36546985e+00 -4.40745737e+00 2.82412261e+01 | 3.36546985e+00 -4.40745737e+00 2.82412261e+01 11 -1.18793699e+01 1.33567547e+01 1.15909811e+01 | -1.18793699e+01 1.33567547e+01 1.15909811e+01 12 4.80949729e+00 2.06281473e+00 -2.14525026e+01 | 4.80949729e+00 2.06281473e+00 -2.14525026e+01 13 3.70440276e+00 -1.10121120e+01 -1.83797045e+01 | 3.70440276e+00 -1.10121120e+01 -1.83797045e+01 14 3.36546985e+00 -4.40745737e+00 2.82412261e+01 | 3.36546985e+00 -4.40745737e+00 2.82412261e+01 15 -1.18793699e+01 1.33567547e+01 1.15909811e+01 | -1.18793699e+01 1.33567547e+01 1.15909811e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = TFT (Configuration in file "config-Y-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)) = 202.12367592983557 2^p V(r_1,...,r_N) = 202.12367592983554 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 -5.51036426e+00 -2.67681569e+01 -6.48852330e-01 | -5.51036426e+00 -2.67681569e+01 -6.48852330e-01 1 2.16690729e+00 1.93387723e+01 3.15664597e+00 | 2.16690729e+00 1.93387723e+01 3.15664597e+00 2 -1.09345692e-01 -2.04471821e+01 -1.33005100e+00 | -1.09345692e-01 -2.04471821e+01 -1.33005100e+00 3 3.45280266e+00 2.78765667e+01 -1.17774264e+00 | 3.45280266e+00 2.78765667e+01 -1.17774264e+00 4 -5.51036426e+00 -2.67681569e+01 -6.48852330e-01 | -5.51036426e+00 -2.67681569e+01 -6.48852330e-01 5 2.16690729e+00 1.93387723e+01 3.15664597e+00 | 2.16690729e+00 1.93387723e+01 3.15664597e+00 6 -1.09345692e-01 -2.04471821e+01 -1.33005100e+00 | -1.09345692e-01 -2.04471821e+01 -1.33005100e+00 7 3.45280266e+00 2.78765667e+01 -1.17774264e+00 | 3.45280266e+00 2.78765667e+01 -1.17774264e+00 8 -5.51036426e+00 -2.67681569e+01 -6.48852330e-01 | -5.51036426e+00 -2.67681569e+01 -6.48852330e-01 9 2.16690729e+00 1.93387723e+01 3.15664597e+00 | 2.16690729e+00 1.93387723e+01 3.15664597e+00 10 -1.09345692e-01 -2.04471821e+01 -1.33005100e+00 | -1.09345692e-01 -2.04471821e+01 -1.33005100e+00 11 3.45280266e+00 2.78765667e+01 -1.17774264e+00 | 3.45280266e+00 2.78765667e+01 -1.17774264e+00 12 -5.51036426e+00 -2.67681569e+01 -6.48852330e-01 | -5.51036426e+00 -2.67681569e+01 -6.48852330e-01 13 2.16690729e+00 1.93387723e+01 3.15664597e+00 | 2.16690729e+00 1.93387723e+01 3.15664597e+00 14 -1.09345692e-01 -2.04471821e+01 -1.33005100e+00 | -1.09345692e-01 -2.04471821e+01 -1.33005100e+00 15 3.45280266e+00 2.78765667e+01 -1.17774264e+00 | 3.45280266e+00 2.78765667e+01 -1.17774264e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = TFF (Configuration in file "config-Y-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)) = 71.01109892672085 2^p V(r_1,...,r_N) = 71.0110989267209 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 -2.76135967e-01 -1.44477230e+01 -1.59796227e+01 | -2.76135967e-01 -1.44477230e+01 -1.59796227e+01 1 1.16420672e+00 1.84353827e+01 -1.42654056e+01 | 1.16420672e+00 1.84353827e+01 -1.42654056e+01 2 1.86270437e+00 -2.08424114e+01 1.55919992e+01 | 1.86270437e+00 -2.08424114e+01 1.55919992e+01 3 -2.75077512e+00 1.68547518e+01 1.46530291e+01 | -2.75077512e+00 1.68547518e+01 1.46530291e+01 4 -2.76135967e-01 -1.44477230e+01 -1.59796227e+01 | -2.76135967e-01 -1.44477230e+01 -1.59796227e+01 5 1.16420672e+00 1.84353827e+01 -1.42654056e+01 | 1.16420672e+00 1.84353827e+01 -1.42654056e+01 6 1.86270437e+00 -2.08424114e+01 1.55919992e+01 | 1.86270437e+00 -2.08424114e+01 1.55919992e+01 7 -2.75077512e+00 1.68547518e+01 1.46530291e+01 | -2.75077512e+00 1.68547518e+01 1.46530291e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = FTT (Configuration in file "config-Y-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)) = 220.74662193979262 2^p V(r_1,...,r_N) = 220.74662193979282 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 -2.83888539e+01 3.84595017e+00 3.00492763e+00 | -2.83888539e+01 3.84595017e+00 3.00492763e+00 1 2.86104170e+01 -3.19489169e+00 2.38489754e+00 | 2.86104170e+01 -3.19489169e+00 2.38489754e+00 2 1.57306220e+01 2.36346871e+00 -7.05560623e+00 | 1.57306220e+01 2.36346871e+00 -7.05560623e+00 3 -1.59521851e+01 -3.01452718e+00 1.66578106e+00 | -1.59521851e+01 -3.01452718e+00 1.66578106e+00 4 -2.83888539e+01 3.84595017e+00 3.00492763e+00 | -2.83888539e+01 3.84595017e+00 3.00492763e+00 5 2.86104170e+01 -3.19489169e+00 2.38489754e+00 | 2.86104170e+01 -3.19489169e+00 2.38489754e+00 6 1.57306220e+01 2.36346871e+00 -7.05560623e+00 | 1.57306220e+01 2.36346871e+00 -7.05560623e+00 7 -1.59521851e+01 -3.01452718e+00 1.66578106e+00 | -1.59521851e+01 -3.01452718e+00 1.66578106e+00 8 -2.83888539e+01 3.84595017e+00 3.00492763e+00 | -2.83888539e+01 3.84595017e+00 3.00492763e+00 9 2.86104170e+01 -3.19489169e+00 2.38489754e+00 | 2.86104170e+01 -3.19489169e+00 2.38489754e+00 10 1.57306220e+01 2.36346871e+00 -7.05560623e+00 | 1.57306220e+01 2.36346871e+00 -7.05560623e+00 11 -1.59521851e+01 -3.01452718e+00 1.66578106e+00 | -1.59521851e+01 -3.01452718e+00 1.66578106e+00 12 -2.83888539e+01 3.84595017e+00 3.00492763e+00 | -2.83888539e+01 3.84595017e+00 3.00492763e+00 13 2.86104170e+01 -3.19489169e+00 2.38489754e+00 | 2.86104170e+01 -3.19489169e+00 2.38489754e+00 14 1.57306220e+01 2.36346871e+00 -7.05560623e+00 | 1.57306220e+01 2.36346871e+00 -7.05560623e+00 15 -1.59521851e+01 -3.01452718e+00 1.66578106e+00 | -1.59521851e+01 -3.01452718e+00 1.66578106e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = FTF (Configuration in file "config-Y-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)) = 72.79856834937101 2^p V(r_1,...,r_N) = 72.79856834937102 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 -1.54764559e+01 4.58817776e+00 -1.17157182e+01 | -1.54764559e+01 4.58817776e+00 -1.17157182e+01 1 1.46052021e+01 4.65709652e+00 -2.62234922e+01 | 1.46052021e+01 4.65709652e+00 -2.62234922e+01 2 1.77471386e+01 -1.16816247e+01 1.46083982e+01 | 1.77471386e+01 -1.16816247e+01 1.46083982e+01 3 -1.68758848e+01 2.43635042e+00 2.33308122e+01 | -1.68758848e+01 2.43635042e+00 2.33308122e+01 4 -1.54764559e+01 4.58817776e+00 -1.17157182e+01 | -1.54764559e+01 4.58817776e+00 -1.17157182e+01 5 1.46052021e+01 4.65709652e+00 -2.62234922e+01 | 1.46052021e+01 4.65709652e+00 -2.62234922e+01 6 1.77471386e+01 -1.16816247e+01 1.46083982e+01 | 1.77471386e+01 -1.16816247e+01 1.46083982e+01 7 -1.68758848e+01 2.43635042e+00 2.33308122e+01 | -1.68758848e+01 2.43635042e+00 2.33308122e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Y, PBC = FFT (Configuration in file "config-Y-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)) = 68.84728063993964 2^p V(r_1,...,r_N) = 68.84728063993964 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.99279598e+00 -1.65503240e+01 -4.14040189e+00 | -8.99279598e+00 -1.65503240e+01 -4.14040189e+00 1 1.02915223e+01 1.34071969e+01 6.25656694e+00 | 1.02915223e+01 1.34071969e+01 6.25656694e+00 2 1.72313390e+01 -2.01709979e+01 -5.28793274e+00 | 1.72313390e+01 -2.01709979e+01 -5.28793274e+00 3 -1.85300653e+01 2.33141251e+01 3.17176769e+00 | -1.85300653e+01 2.33141251e+01 3.17176769e+00 4 -8.99279598e+00 -1.65503240e+01 -4.14040189e+00 | -8.99279598e+00 -1.65503240e+01 -4.14040189e+00 5 1.02915223e+01 1.34071969e+01 6.25656694e+00 | 1.02915223e+01 1.34071969e+01 6.25656694e+00 6 1.72313390e+01 -2.01709979e+01 -5.28793274e+00 | 1.72313390e+01 -2.01709979e+01 -5.28793274e+00 7 -1.85300653e+01 2.33141251e+01 3.17176769e+00 | -1.85300653e+01 2.33141251e+01 3.17176769e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pd V Y, PBC = TTT (Configuration in file "config-PdVY-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)) = 403.5953238488454 2^p V(r_1,...,r_N) = 403.5953238488462 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 5.57309915e+00 -5.68243091e+01 5.56721828e+01 | 5.57309915e+00 -5.68243091e+01 5.56721828e+01 1 -1.27851844e+01 4.34024397e+00 1.03869240e+01 | -1.27851844e+01 4.34024397e+00 1.03869240e+01 2 3.76692765e+00 -9.63886997e+00 -1.55343498e+01 | 3.76692765e+00 -9.63886997e+00 -1.55343498e+01 3 3.44515764e+00 6.21229351e+01 -5.05247570e+01 | 3.44515764e+00 6.21229351e+01 -5.05247570e+01 4 5.57309915e+00 -5.68243091e+01 5.56721828e+01 | 5.57309915e+00 -5.68243091e+01 5.56721828e+01 5 -1.27851844e+01 4.34024397e+00 1.03869240e+01 | -1.27851844e+01 4.34024397e+00 1.03869240e+01 6 3.76692765e+00 -9.63886997e+00 -1.55343498e+01 | 3.76692765e+00 -9.63886997e+00 -1.55343498e+01 7 3.44515764e+00 6.21229351e+01 -5.05247570e+01 | 3.44515764e+00 6.21229351e+01 -5.05247570e+01 8 5.57309915e+00 -5.68243091e+01 5.56721828e+01 | 5.57309915e+00 -5.68243091e+01 5.56721828e+01 9 -1.27851844e+01 4.34024397e+00 1.03869240e+01 | -1.27851844e+01 4.34024397e+00 1.03869240e+01 10 3.76692765e+00 -9.63886997e+00 -1.55343498e+01 | 3.76692765e+00 -9.63886997e+00 -1.55343498e+01 11 3.44515764e+00 6.21229351e+01 -5.05247570e+01 | 3.44515764e+00 6.21229351e+01 -5.05247570e+01 12 5.57309915e+00 -5.68243091e+01 5.56721828e+01 | 5.57309915e+00 -5.68243091e+01 5.56721828e+01 13 -1.27851844e+01 4.34024397e+00 1.03869240e+01 | -1.27851844e+01 4.34024397e+00 1.03869240e+01 14 3.76692765e+00 -9.63886997e+00 -1.55343498e+01 | 3.76692765e+00 -9.63886997e+00 -1.55343498e+01 15 3.44515764e+00 6.21229351e+01 -5.05247570e+01 | 3.44515764e+00 6.21229351e+01 -5.05247570e+01 16 5.57309915e+00 -5.68243091e+01 5.56721828e+01 | 5.57309915e+00 -5.68243091e+01 5.56721828e+01 17 -1.27851844e+01 4.34024397e+00 1.03869240e+01 | -1.27851844e+01 4.34024397e+00 1.03869240e+01 18 3.76692765e+00 -9.63886997e+00 -1.55343498e+01 | 3.76692765e+00 -9.63886997e+00 -1.55343498e+01 19 3.44515764e+00 6.21229351e+01 -5.05247570e+01 | 3.44515764e+00 6.21229351e+01 -5.05247570e+01 20 5.57309915e+00 -5.68243091e+01 5.56721828e+01 | 5.57309915e+00 -5.68243091e+01 5.56721828e+01 21 -1.27851844e+01 4.34024397e+00 1.03869240e+01 | -1.27851844e+01 4.34024397e+00 1.03869240e+01 22 3.76692765e+00 -9.63886997e+00 -1.55343498e+01 | 3.76692765e+00 -9.63886997e+00 -1.55343498e+01 23 3.44515764e+00 6.21229351e+01 -5.05247570e+01 | 3.44515764e+00 6.21229351e+01 -5.05247570e+01 24 5.57309915e+00 -5.68243091e+01 5.56721828e+01 | 5.57309915e+00 -5.68243091e+01 5.56721828e+01 25 -1.27851844e+01 4.34024397e+00 1.03869240e+01 | -1.27851844e+01 4.34024397e+00 1.03869240e+01 26 3.76692765e+00 -9.63886997e+00 -1.55343498e+01 | 3.76692765e+00 -9.63886997e+00 -1.55343498e+01 27 3.44515764e+00 6.21229351e+01 -5.05247570e+01 | 3.44515764e+00 6.21229351e+01 -5.05247570e+01 28 5.57309915e+00 -5.68243091e+01 5.56721828e+01 | 5.57309915e+00 -5.68243091e+01 5.56721828e+01 29 -1.27851844e+01 4.34024397e+00 1.03869240e+01 | -1.27851844e+01 4.34024397e+00 1.03869240e+01 30 3.76692765e+00 -9.63886997e+00 -1.55343498e+01 | 3.76692765e+00 -9.63886997e+00 -1.55343498e+01 31 3.44515764e+00 6.21229351e+01 -5.05247570e+01 | 3.44515764e+00 6.21229351e+01 -5.05247570e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pd V Y, PBC = TTF (Configuration in file "config-PdVY-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)) = 155.7817742709051 2^p V(r_1,...,r_N) = 155.7817742709059 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 -3.42067583e+01 -8.17804598e+00 -6.14542977e+01 | -3.42067583e+01 -8.17804598e+00 -6.14542977e+01 1 2.14989882e+01 1.71025414e+01 -3.95145421e+01 | 2.14989882e+01 1.71025414e+01 -3.95145421e+01 2 2.49372046e+01 -1.58204026e+01 7.57098731e+01 | 2.49372046e+01 -1.58204026e+01 7.57098731e+01 3 -1.22294345e+01 6.89590717e+00 2.52589667e+01 | -1.22294345e+01 6.89590717e+00 2.52589667e+01 4 -3.42067583e+01 -8.17804598e+00 -6.14542977e+01 | -3.42067583e+01 -8.17804598e+00 -6.14542977e+01 5 2.14989882e+01 1.71025414e+01 -3.95145421e+01 | 2.14989882e+01 1.71025414e+01 -3.95145421e+01 6 2.49372046e+01 -1.58204026e+01 7.57098731e+01 | 2.49372046e+01 -1.58204026e+01 7.57098731e+01 7 -1.22294345e+01 6.89590717e+00 2.52589667e+01 | -1.22294345e+01 6.89590717e+00 2.52589667e+01 8 -3.42067583e+01 -8.17804598e+00 -6.14542977e+01 | -3.42067583e+01 -8.17804598e+00 -6.14542977e+01 9 2.14989882e+01 1.71025414e+01 -3.95145421e+01 | 2.14989882e+01 1.71025414e+01 -3.95145421e+01 10 2.49372046e+01 -1.58204026e+01 7.57098731e+01 | 2.49372046e+01 -1.58204026e+01 7.57098731e+01 11 -1.22294345e+01 6.89590717e+00 2.52589667e+01 | -1.22294345e+01 6.89590717e+00 2.52589667e+01 12 -3.42067583e+01 -8.17804598e+00 -6.14542977e+01 | -3.42067583e+01 -8.17804598e+00 -6.14542977e+01 13 2.14989882e+01 1.71025414e+01 -3.95145421e+01 | 2.14989882e+01 1.71025414e+01 -3.95145421e+01 14 2.49372046e+01 -1.58204026e+01 7.57098731e+01 | 2.49372046e+01 -1.58204026e+01 7.57098731e+01 15 -1.22294345e+01 6.89590717e+00 2.52589667e+01 | -1.22294345e+01 6.89590717e+00 2.52589667e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pd V Y, PBC = TFT (Configuration in file "config-PdVY-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)) = 117.67211993422954 2^p V(r_1,...,r_N) = 117.67211993422943 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 2.06286792e+01 -1.90533955e+01 6.42212766e+00 | 2.06286792e+01 -1.90533955e+01 6.42212766e+00 1 -5.46876815e+00 3.13724995e+01 1.30919290e+00 | -5.46876815e+00 3.13724995e+01 1.30919290e+00 2 -2.13564483e+01 -3.26022005e+01 -8.76771717e+00 | -2.13564483e+01 -3.26022005e+01 -8.76771717e+00 3 6.19653720e+00 2.02830965e+01 1.03639661e+00 | 6.19653720e+00 2.02830965e+01 1.03639661e+00 4 2.06286792e+01 -1.90533955e+01 6.42212766e+00 | 2.06286792e+01 -1.90533955e+01 6.42212766e+00 5 -5.46876815e+00 3.13724995e+01 1.30919290e+00 | -5.46876815e+00 3.13724995e+01 1.30919290e+00 6 -2.13564483e+01 -3.26022005e+01 -8.76771717e+00 | -2.13564483e+01 -3.26022005e+01 -8.76771717e+00 7 6.19653720e+00 2.02830965e+01 1.03639661e+00 | 6.19653720e+00 2.02830965e+01 1.03639661e+00 8 2.06286792e+01 -1.90533955e+01 6.42212766e+00 | 2.06286792e+01 -1.90533955e+01 6.42212766e+00 9 -5.46876815e+00 3.13724995e+01 1.30919290e+00 | -5.46876815e+00 3.13724995e+01 1.30919290e+00 10 -2.13564483e+01 -3.26022005e+01 -8.76771717e+00 | -2.13564483e+01 -3.26022005e+01 -8.76771717e+00 11 6.19653720e+00 2.02830965e+01 1.03639661e+00 | 6.19653720e+00 2.02830965e+01 1.03639661e+00 12 2.06286792e+01 -1.90533955e+01 6.42212766e+00 | 2.06286792e+01 -1.90533955e+01 6.42212766e+00 13 -5.46876815e+00 3.13724995e+01 1.30919290e+00 | -5.46876815e+00 3.13724995e+01 1.30919290e+00 14 -2.13564483e+01 -3.26022005e+01 -8.76771717e+00 | -2.13564483e+01 -3.26022005e+01 -8.76771717e+00 15 6.19653720e+00 2.02830965e+01 1.03639661e+00 | 6.19653720e+00 2.02830965e+01 1.03639661e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pd V Y, PBC = TFF (Configuration in file "config-PdVY-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)) = 13.4659105886532 2^p V(r_1,...,r_N) = 13.465910588653198 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 6.15582097e+00 -1.80742824e+01 -1.27128926e+01 | 6.15582097e+00 -1.80742824e+01 -1.27128926e+01 1 -2.72326072e+00 2.03612814e+01 -2.06074539e+01 | -2.72326072e+00 2.03612814e+01 -2.06074539e+01 2 -7.43350833e-01 -1.65328145e+01 1.57193385e+01 | -7.43350833e-01 -1.65328145e+01 1.57193385e+01 3 -2.68920942e+00 1.42458154e+01 1.76010079e+01 | -2.68920942e+00 1.42458154e+01 1.76010079e+01 4 6.15582097e+00 -1.80742824e+01 -1.27128926e+01 | 6.15582097e+00 -1.80742824e+01 -1.27128926e+01 5 -2.72326072e+00 2.03612814e+01 -2.06074539e+01 | -2.72326072e+00 2.03612814e+01 -2.06074539e+01 6 -7.43350833e-01 -1.65328145e+01 1.57193385e+01 | -7.43350833e-01 -1.65328145e+01 1.57193385e+01 7 -2.68920942e+00 1.42458154e+01 1.76010079e+01 | -2.68920942e+00 1.42458154e+01 1.76010079e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pd V Y, PBC = FTT (Configuration in file "config-PdVY-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)) = 155.66919791752443 2^p V(r_1,...,r_N) = 155.66919791752443 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 -3.46662185e+01 1.43817125e+01 4.10468139e+00 | -3.46662185e+01 1.43817125e+01 4.10468139e+00 1 5.96349237e+01 -1.08144767e+01 3.05949715e+01 | 5.96349237e+01 -1.08144767e+01 3.05949715e+01 2 2.94402667e+01 1.78423324e+01 -5.44116016e+00 | 2.94402667e+01 1.78423324e+01 -5.44116016e+00 3 -5.44089719e+01 -2.14095681e+01 -2.92584928e+01 | -5.44089719e+01 -2.14095681e+01 -2.92584928e+01 4 -3.46662185e+01 1.43817125e+01 4.10468139e+00 | -3.46662185e+01 1.43817125e+01 4.10468139e+00 5 5.96349237e+01 -1.08144767e+01 3.05949715e+01 | 5.96349237e+01 -1.08144767e+01 3.05949715e+01 6 2.94402667e+01 1.78423324e+01 -5.44116016e+00 | 2.94402667e+01 1.78423324e+01 -5.44116016e+00 7 -5.44089719e+01 -2.14095681e+01 -2.92584928e+01 | -5.44089719e+01 -2.14095681e+01 -2.92584928e+01 8 -3.46662185e+01 1.43817125e+01 4.10468139e+00 | -3.46662185e+01 1.43817125e+01 4.10468139e+00 9 5.96349237e+01 -1.08144767e+01 3.05949715e+01 | 5.96349237e+01 -1.08144767e+01 3.05949715e+01 10 2.94402667e+01 1.78423324e+01 -5.44116016e+00 | 2.94402667e+01 1.78423324e+01 -5.44116016e+00 11 -5.44089719e+01 -2.14095681e+01 -2.92584928e+01 | -5.44089719e+01 -2.14095681e+01 -2.92584928e+01 12 -3.46662185e+01 1.43817125e+01 4.10468139e+00 | -3.46662185e+01 1.43817125e+01 4.10468139e+00 13 5.96349237e+01 -1.08144767e+01 3.05949715e+01 | 5.96349237e+01 -1.08144767e+01 3.05949715e+01 14 2.94402667e+01 1.78423324e+01 -5.44116016e+00 | 2.94402667e+01 1.78423324e+01 -5.44116016e+00 15 -5.44089719e+01 -2.14095681e+01 -2.92584928e+01 | -5.44089719e+01 -2.14095681e+01 -2.92584928e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pd V Y, PBC = FTF (Configuration in file "config-PdVY-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)) = 96.32706538392445 2^p V(r_1,...,r_N) = 96.32706538392442 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 -3.19516702e+01 1.82698322e+01 -2.39402933e+01 | -3.19516702e+01 1.82698322e+01 -2.39402933e+01 1 5.43940074e+01 -2.51086932e+01 -6.93281977e+01 | 5.43940074e+01 -2.51086932e+01 -6.93281977e+01 2 4.78817015e+01 3.05705213e+01 3.39858633e+01 | 4.78817015e+01 3.05705213e+01 3.39858633e+01 3 -7.03240387e+01 -2.37316603e+01 5.92826277e+01 | -7.03240387e+01 -2.37316603e+01 5.92826277e+01 4 -3.19516702e+01 1.82698322e+01 -2.39402933e+01 | -3.19516702e+01 1.82698322e+01 -2.39402933e+01 5 5.43940074e+01 -2.51086932e+01 -6.93281977e+01 | 5.43940074e+01 -2.51086932e+01 -6.93281977e+01 6 4.78817015e+01 3.05705213e+01 3.39858633e+01 | 4.78817015e+01 3.05705213e+01 3.39858633e+01 7 -7.03240387e+01 -2.37316603e+01 5.92826277e+01 | -7.03240387e+01 -2.37316603e+01 5.92826277e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pd V Y, PBC = FFT (Configuration in file "config-PdVY-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 101.26744135400041 2^p V(r_1,...,r_N) = 101.26744135400043 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 -2.71467046e+01 -8.17505205e+01 5.23782715e+01 | -2.71467046e+01 -8.17505205e+01 5.23782715e+01 1 4.08848321e+01 1.79351279e+01 -1.04602935e+01 | 4.08848321e+01 1.79351279e+01 -1.04602935e+01 2 7.19783140e+01 -2.79679886e+01 -3.14978457e+01 | 7.19783140e+01 -2.79679886e+01 -3.14978457e+01 3 -8.57164416e+01 9.17833812e+01 -1.04201323e+01 | -8.57164416e+01 9.17833812e+01 -1.04201323e+01 4 -2.71467046e+01 -8.17505205e+01 5.23782715e+01 | -2.71467046e+01 -8.17505205e+01 5.23782715e+01 5 4.08848321e+01 1.79351279e+01 -1.04602935e+01 | 4.08848321e+01 1.79351279e+01 -1.04602935e+01 6 7.19783140e+01 -2.79679886e+01 -3.14978457e+01 | 7.19783140e+01 -2.79679886e+01 -3.14978457e+01 7 -8.57164416e+01 9.17833812e+01 -1.04201323e+01 | -8.57164416e+01 9.17833812e+01 -1.04201323e+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.