!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_DoShinLee_2009_GaInN__MO_815057898706_001 Supported species : Ga In N random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTT (Configuration in file "config-Ga-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)) = 134.7545505738727 2^p V(r_1,...,r_N) = 134.75455057387356 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 5.75216111e+00 -1.11413004e+00 1.39550137e+01 | 5.75216111e+00 -1.11413004e+00 1.39550137e+01 1 4.64299960e+00 -9.75282464e-01 -1.88986023e+01 | 4.64299960e+00 -9.75282464e-01 -1.88986023e+01 2 -8.00828061e+00 -1.09586842e+00 7.46890464e+00 | -8.00828061e+00 -1.09586842e+00 7.46890464e+00 3 -2.38688011e+00 3.18528092e+00 -2.52531606e+00 | -2.38688011e+00 3.18528092e+00 -2.52531606e+00 4 5.75216111e+00 -1.11413004e+00 1.39550137e+01 | 5.75216111e+00 -1.11413004e+00 1.39550137e+01 5 4.64299960e+00 -9.75282464e-01 -1.88986023e+01 | 4.64299960e+00 -9.75282464e-01 -1.88986023e+01 6 -8.00828061e+00 -1.09586842e+00 7.46890464e+00 | -8.00828061e+00 -1.09586842e+00 7.46890464e+00 7 -2.38688011e+00 3.18528092e+00 -2.52531606e+00 | -2.38688011e+00 3.18528092e+00 -2.52531606e+00 8 5.75216111e+00 -1.11413004e+00 1.39550137e+01 | 5.75216111e+00 -1.11413004e+00 1.39550137e+01 9 4.64299960e+00 -9.75282464e-01 -1.88986023e+01 | 4.64299960e+00 -9.75282464e-01 -1.88986023e+01 10 -8.00828061e+00 -1.09586842e+00 7.46890464e+00 | -8.00828061e+00 -1.09586842e+00 7.46890464e+00 11 -2.38688011e+00 3.18528092e+00 -2.52531606e+00 | -2.38688011e+00 3.18528092e+00 -2.52531606e+00 12 5.75216111e+00 -1.11413004e+00 1.39550137e+01 | 5.75216111e+00 -1.11413004e+00 1.39550137e+01 13 4.64299960e+00 -9.75282464e-01 -1.88986023e+01 | 4.64299960e+00 -9.75282464e-01 -1.88986023e+01 14 -8.00828061e+00 -1.09586842e+00 7.46890464e+00 | -8.00828061e+00 -1.09586842e+00 7.46890464e+00 15 -2.38688011e+00 3.18528092e+00 -2.52531606e+00 | -2.38688011e+00 3.18528092e+00 -2.52531606e+00 16 5.75216111e+00 -1.11413004e+00 1.39550137e+01 | 5.75216111e+00 -1.11413004e+00 1.39550137e+01 17 4.64299960e+00 -9.75282464e-01 -1.88986023e+01 | 4.64299960e+00 -9.75282464e-01 -1.88986023e+01 18 -8.00828061e+00 -1.09586842e+00 7.46890464e+00 | -8.00828061e+00 -1.09586842e+00 7.46890464e+00 19 -2.38688011e+00 3.18528092e+00 -2.52531606e+00 | -2.38688011e+00 3.18528092e+00 -2.52531606e+00 20 5.75216111e+00 -1.11413004e+00 1.39550137e+01 | 5.75216111e+00 -1.11413004e+00 1.39550137e+01 21 4.64299960e+00 -9.75282464e-01 -1.88986023e+01 | 4.64299960e+00 -9.75282464e-01 -1.88986023e+01 22 -8.00828061e+00 -1.09586842e+00 7.46890464e+00 | -8.00828061e+00 -1.09586842e+00 7.46890464e+00 23 -2.38688011e+00 3.18528092e+00 -2.52531606e+00 | -2.38688011e+00 3.18528092e+00 -2.52531606e+00 24 5.75216111e+00 -1.11413004e+00 1.39550137e+01 | 5.75216111e+00 -1.11413004e+00 1.39550137e+01 25 4.64299960e+00 -9.75282464e-01 -1.88986023e+01 | 4.64299960e+00 -9.75282464e-01 -1.88986023e+01 26 -8.00828061e+00 -1.09586842e+00 7.46890464e+00 | -8.00828061e+00 -1.09586842e+00 7.46890464e+00 27 -2.38688011e+00 3.18528092e+00 -2.52531606e+00 | -2.38688011e+00 3.18528092e+00 -2.52531606e+00 28 5.75216111e+00 -1.11413004e+00 1.39550137e+01 | 5.75216111e+00 -1.11413004e+00 1.39550137e+01 29 4.64299960e+00 -9.75282464e-01 -1.88986023e+01 | 4.64299960e+00 -9.75282464e-01 -1.88986023e+01 30 -8.00828061e+00 -1.09586842e+00 7.46890464e+00 | -8.00828061e+00 -1.09586842e+00 7.46890464e+00 31 -2.38688011e+00 3.18528092e+00 -2.52531606e+00 | -2.38688011e+00 3.18528092e+00 -2.52531606e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTF (Configuration in file "config-Ga-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 67.13891609504903 2^p V(r_1,...,r_N) = 67.13891609504907 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 1.44817344e+01 2.07307421e+01 -1.19624711e+01 | 1.44817344e+01 2.07307421e+01 -1.19624711e+01 1 -2.65636429e+01 -1.26826845e+01 -2.29720845e+01 | -2.65636429e+01 -1.26826845e+01 -2.29720845e+01 2 -4.95570139e+00 -5.94987842e+00 9.60793445e+00 | -4.95570139e+00 -5.94987842e+00 9.60793445e+00 3 1.70376099e+01 -2.09817920e+00 2.53266212e+01 | 1.70376099e+01 -2.09817920e+00 2.53266212e+01 4 1.44817344e+01 2.07307421e+01 -1.19624711e+01 | 1.44817344e+01 2.07307421e+01 -1.19624711e+01 5 -2.65636429e+01 -1.26826845e+01 -2.29720845e+01 | -2.65636429e+01 -1.26826845e+01 -2.29720845e+01 6 -4.95570139e+00 -5.94987842e+00 9.60793445e+00 | -4.95570139e+00 -5.94987842e+00 9.60793445e+00 7 1.70376099e+01 -2.09817920e+00 2.53266212e+01 | 1.70376099e+01 -2.09817920e+00 2.53266212e+01 8 1.44817344e+01 2.07307421e+01 -1.19624711e+01 | 1.44817344e+01 2.07307421e+01 -1.19624711e+01 9 -2.65636429e+01 -1.26826845e+01 -2.29720845e+01 | -2.65636429e+01 -1.26826845e+01 -2.29720845e+01 10 -4.95570139e+00 -5.94987842e+00 9.60793445e+00 | -4.95570139e+00 -5.94987842e+00 9.60793445e+00 11 1.70376099e+01 -2.09817920e+00 2.53266212e+01 | 1.70376099e+01 -2.09817920e+00 2.53266212e+01 12 1.44817344e+01 2.07307421e+01 -1.19624711e+01 | 1.44817344e+01 2.07307421e+01 -1.19624711e+01 13 -2.65636429e+01 -1.26826845e+01 -2.29720845e+01 | -2.65636429e+01 -1.26826845e+01 -2.29720845e+01 14 -4.95570139e+00 -5.94987842e+00 9.60793445e+00 | -4.95570139e+00 -5.94987842e+00 9.60793445e+00 15 1.70376099e+01 -2.09817920e+00 2.53266212e+01 | 1.70376099e+01 -2.09817920e+00 2.53266212e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFT (Configuration in file "config-Ga-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)) = 58.35398332397936 2^p V(r_1,...,r_N) = 58.35398332397927 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 1.80755079e+01 -1.46407351e+01 -9.16535808e+00 | 1.80755079e+01 -1.46407351e+01 -9.16535808e+00 1 -8.73476125e+00 2.18637277e+01 -5.17749388e+00 | -8.73476125e+00 2.18637277e+01 -5.17749388e+00 2 -1.19540044e+01 -2.15333522e+01 9.02651433e+00 | -1.19540044e+01 -2.15333522e+01 9.02651433e+00 3 2.61325777e+00 1.43103597e+01 5.31633762e+00 | 2.61325777e+00 1.43103597e+01 5.31633762e+00 4 1.80755079e+01 -1.46407351e+01 -9.16535808e+00 | 1.80755079e+01 -1.46407351e+01 -9.16535808e+00 5 -8.73476125e+00 2.18637277e+01 -5.17749388e+00 | -8.73476125e+00 2.18637277e+01 -5.17749388e+00 6 -1.19540044e+01 -2.15333522e+01 9.02651433e+00 | -1.19540044e+01 -2.15333522e+01 9.02651433e+00 7 2.61325777e+00 1.43103597e+01 5.31633762e+00 | 2.61325777e+00 1.43103597e+01 5.31633762e+00 8 1.80755079e+01 -1.46407351e+01 -9.16535808e+00 | 1.80755079e+01 -1.46407351e+01 -9.16535808e+00 9 -8.73476125e+00 2.18637277e+01 -5.17749388e+00 | -8.73476125e+00 2.18637277e+01 -5.17749388e+00 10 -1.19540044e+01 -2.15333522e+01 9.02651433e+00 | -1.19540044e+01 -2.15333522e+01 9.02651433e+00 11 2.61325777e+00 1.43103597e+01 5.31633762e+00 | 2.61325777e+00 1.43103597e+01 5.31633762e+00 12 1.80755079e+01 -1.46407351e+01 -9.16535808e+00 | 1.80755079e+01 -1.46407351e+01 -9.16535808e+00 13 -8.73476125e+00 2.18637277e+01 -5.17749388e+00 | -8.73476125e+00 2.18637277e+01 -5.17749388e+00 14 -1.19540044e+01 -2.15333522e+01 9.02651433e+00 | -1.19540044e+01 -2.15333522e+01 9.02651433e+00 15 2.61325777e+00 1.43103597e+01 5.31633762e+00 | 2.61325777e+00 1.43103597e+01 5.31633762e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFF (Configuration in file "config-Ga-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)) = 21.329721347763194 2^p V(r_1,...,r_N) = 21.329721347763222 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 1.30837022e+01 -1.94405147e+01 -1.64384563e+01 | 1.30837022e+01 -1.94405147e+01 -1.64384563e+01 1 -1.32750142e+01 2.12084422e+01 -2.10752337e+01 | -1.32750142e+01 2.12084422e+01 -2.10752337e+01 2 -1.16662115e+01 -2.08215747e+01 2.17567709e+01 | -1.16662115e+01 -2.08215747e+01 2.17567709e+01 3 1.18575235e+01 1.90536471e+01 1.57569191e+01 | 1.18575235e+01 1.90536471e+01 1.57569191e+01 4 1.30837022e+01 -1.94405147e+01 -1.64384563e+01 | 1.30837022e+01 -1.94405147e+01 -1.64384563e+01 5 -1.32750142e+01 2.12084422e+01 -2.10752337e+01 | -1.32750142e+01 2.12084422e+01 -2.10752337e+01 6 -1.16662115e+01 -2.08215747e+01 2.17567709e+01 | -1.16662115e+01 -2.08215747e+01 2.17567709e+01 7 1.18575235e+01 1.90536471e+01 1.57569191e+01 | 1.18575235e+01 1.90536471e+01 1.57569191e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTT (Configuration in file "config-Ga-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)) = 60.96727119611061 2^p V(r_1,...,r_N) = 60.9672711961104 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 -1.71462341e+01 -6.71203098e+00 -2.76480145e+00 | -1.71462341e+01 -6.71203098e+00 -2.76480145e+00 1 1.55169349e+01 -1.60565588e+01 1.08359034e+01 | 1.55169349e+01 -1.60565588e+01 1.08359034e+01 2 1.63307615e+01 1.66528121e+01 -1.99213011e+01 | 1.63307615e+01 1.66528121e+01 -1.99213011e+01 3 -1.47014623e+01 6.11577765e+00 1.18501991e+01 | -1.47014623e+01 6.11577765e+00 1.18501991e+01 4 -1.71462341e+01 -6.71203098e+00 -2.76480145e+00 | -1.71462341e+01 -6.71203098e+00 -2.76480145e+00 5 1.55169349e+01 -1.60565588e+01 1.08359034e+01 | 1.55169349e+01 -1.60565588e+01 1.08359034e+01 6 1.63307615e+01 1.66528121e+01 -1.99213011e+01 | 1.63307615e+01 1.66528121e+01 -1.99213011e+01 7 -1.47014623e+01 6.11577765e+00 1.18501991e+01 | -1.47014623e+01 6.11577765e+00 1.18501991e+01 8 -1.71462341e+01 -6.71203098e+00 -2.76480145e+00 | -1.71462341e+01 -6.71203098e+00 -2.76480145e+00 9 1.55169349e+01 -1.60565588e+01 1.08359034e+01 | 1.55169349e+01 -1.60565588e+01 1.08359034e+01 10 1.63307615e+01 1.66528121e+01 -1.99213011e+01 | 1.63307615e+01 1.66528121e+01 -1.99213011e+01 11 -1.47014623e+01 6.11577765e+00 1.18501991e+01 | -1.47014623e+01 6.11577765e+00 1.18501991e+01 12 -1.71462341e+01 -6.71203098e+00 -2.76480145e+00 | -1.71462341e+01 -6.71203098e+00 -2.76480145e+00 13 1.55169349e+01 -1.60565588e+01 1.08359034e+01 | 1.55169349e+01 -1.60565588e+01 1.08359034e+01 14 1.63307615e+01 1.66528121e+01 -1.99213011e+01 | 1.63307615e+01 1.66528121e+01 -1.99213011e+01 15 -1.47014623e+01 6.11577765e+00 1.18501991e+01 | -1.47014623e+01 6.11577765e+00 1.18501991e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTF (Configuration in file "config-Ga-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)) = 25.94416881550137 2^p V(r_1,...,r_N) = 25.94416881550137 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 -1.96563259e+01 -1.13343747e+01 -2.22442067e+01 | -1.96563259e+01 -1.13343747e+01 -2.22442067e+01 1 1.88276482e+01 -4.02930212e-01 -1.59160207e+01 | 1.88276482e+01 -4.02930212e-01 -1.59160207e+01 2 1.94857573e+01 -9.35407966e-01 1.48431023e+01 | 1.94857573e+01 -9.35407966e-01 1.48431023e+01 3 -1.86570796e+01 1.26727129e+01 2.33171252e+01 | -1.86570796e+01 1.26727129e+01 2.33171252e+01 4 -1.96563259e+01 -1.13343747e+01 -2.22442067e+01 | -1.96563259e+01 -1.13343747e+01 -2.22442067e+01 5 1.88276482e+01 -4.02930212e-01 -1.59160207e+01 | 1.88276482e+01 -4.02930212e-01 -1.59160207e+01 6 1.94857573e+01 -9.35407966e-01 1.48431023e+01 | 1.94857573e+01 -9.35407966e-01 1.48431023e+01 7 -1.86570796e+01 1.26727129e+01 2.33171252e+01 | -1.86570796e+01 1.26727129e+01 2.33171252e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FFT (Configuration in file "config-Ga-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)) = 3.1395566221131523 2^p V(r_1,...,r_N) = 3.1395566221131697 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 -6.06857725e+00 -5.71538393e+00 -1.80289132e+00 | -6.06857725e+00 -5.71538393e+00 -1.80289132e+00 1 4.57276419e+00 1.68318527e+01 -1.27712182e+01 | 4.57276419e+00 1.68318527e+01 -1.27712182e+01 2 9.83382163e+00 -2.06499106e+01 1.32993454e+01 | 9.83382163e+00 -2.06499106e+01 1.32993454e+01 3 -8.33800857e+00 9.53344184e+00 1.27476419e+00 | -8.33800857e+00 9.53344184e+00 1.27476419e+00 4 -6.06857725e+00 -5.71538393e+00 -1.80289132e+00 | -6.06857725e+00 -5.71538393e+00 -1.80289132e+00 5 4.57276419e+00 1.68318527e+01 -1.27712182e+01 | 4.57276419e+00 1.68318527e+01 -1.27712182e+01 6 9.83382163e+00 -2.06499106e+01 1.32993454e+01 | 9.83382163e+00 -2.06499106e+01 1.32993454e+01 7 -8.33800857e+00 9.53344184e+00 1.27476419e+00 | -8.33800857e+00 9.53344184e+00 1.27476419e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = TTT (Configuration in file "config-In-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)) = 554.7908684846046 2^p V(r_1,...,r_N) = 554.7908684846045 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 1.42776278e+01 1.63745441e+01 -2.27416921e+00 | 1.42776278e+01 1.63745441e+01 -2.27416921e+00 1 -9.52352672e+00 -1.86602545e+01 2.37995476e+00 | -9.52352672e+00 -1.86602545e+01 2.37995476e+00 2 -1.39252406e+01 -4.47046163e+00 -2.92260854e+01 | -1.39252406e+01 -4.47046163e+00 -2.92260854e+01 3 9.17113946e+00 6.75617203e+00 2.91202999e+01 | 9.17113946e+00 6.75617203e+00 2.91202999e+01 4 1.42776278e+01 1.63745441e+01 -2.27416921e+00 | 1.42776278e+01 1.63745441e+01 -2.27416921e+00 5 -9.52352672e+00 -1.86602545e+01 2.37995476e+00 | -9.52352672e+00 -1.86602545e+01 2.37995476e+00 6 -1.39252406e+01 -4.47046163e+00 -2.92260854e+01 | -1.39252406e+01 -4.47046163e+00 -2.92260854e+01 7 9.17113946e+00 6.75617203e+00 2.91202999e+01 | 9.17113946e+00 6.75617203e+00 2.91202999e+01 8 1.42776278e+01 1.63745441e+01 -2.27416921e+00 | 1.42776278e+01 1.63745441e+01 -2.27416921e+00 9 -9.52352672e+00 -1.86602545e+01 2.37995476e+00 | -9.52352672e+00 -1.86602545e+01 2.37995476e+00 10 -1.39252406e+01 -4.47046163e+00 -2.92260854e+01 | -1.39252406e+01 -4.47046163e+00 -2.92260854e+01 11 9.17113946e+00 6.75617203e+00 2.91202999e+01 | 9.17113946e+00 6.75617203e+00 2.91202999e+01 12 1.42776278e+01 1.63745441e+01 -2.27416921e+00 | 1.42776278e+01 1.63745441e+01 -2.27416921e+00 13 -9.52352672e+00 -1.86602545e+01 2.37995476e+00 | -9.52352672e+00 -1.86602545e+01 2.37995476e+00 14 -1.39252406e+01 -4.47046163e+00 -2.92260854e+01 | -1.39252406e+01 -4.47046163e+00 -2.92260854e+01 15 9.17113946e+00 6.75617203e+00 2.91202999e+01 | 9.17113946e+00 6.75617203e+00 2.91202999e+01 16 1.42776278e+01 1.63745441e+01 -2.27416921e+00 | 1.42776278e+01 1.63745441e+01 -2.27416921e+00 17 -9.52352672e+00 -1.86602545e+01 2.37995476e+00 | -9.52352672e+00 -1.86602545e+01 2.37995476e+00 18 -1.39252406e+01 -4.47046163e+00 -2.92260854e+01 | -1.39252406e+01 -4.47046163e+00 -2.92260854e+01 19 9.17113946e+00 6.75617203e+00 2.91202999e+01 | 9.17113946e+00 6.75617203e+00 2.91202999e+01 20 1.42776278e+01 1.63745441e+01 -2.27416921e+00 | 1.42776278e+01 1.63745441e+01 -2.27416921e+00 21 -9.52352672e+00 -1.86602545e+01 2.37995476e+00 | -9.52352672e+00 -1.86602545e+01 2.37995476e+00 22 -1.39252406e+01 -4.47046163e+00 -2.92260854e+01 | -1.39252406e+01 -4.47046163e+00 -2.92260854e+01 23 9.17113946e+00 6.75617203e+00 2.91202999e+01 | 9.17113946e+00 6.75617203e+00 2.91202999e+01 24 1.42776278e+01 1.63745441e+01 -2.27416921e+00 | 1.42776278e+01 1.63745441e+01 -2.27416921e+00 25 -9.52352672e+00 -1.86602545e+01 2.37995476e+00 | -9.52352672e+00 -1.86602545e+01 2.37995476e+00 26 -1.39252406e+01 -4.47046163e+00 -2.92260854e+01 | -1.39252406e+01 -4.47046163e+00 -2.92260854e+01 27 9.17113946e+00 6.75617203e+00 2.91202999e+01 | 9.17113946e+00 6.75617203e+00 2.91202999e+01 28 1.42776278e+01 1.63745441e+01 -2.27416921e+00 | 1.42776278e+01 1.63745441e+01 -2.27416921e+00 29 -9.52352672e+00 -1.86602545e+01 2.37995476e+00 | -9.52352672e+00 -1.86602545e+01 2.37995476e+00 30 -1.39252406e+01 -4.47046163e+00 -2.92260854e+01 | -1.39252406e+01 -4.47046163e+00 -2.92260854e+01 31 9.17113946e+00 6.75617203e+00 2.91202999e+01 | 9.17113946e+00 6.75617203e+00 2.91202999e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = TTF (Configuration in file "config-In-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)) = 404.8082331400856 2^p V(r_1,...,r_N) = 404.80823314008535 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 5.15834728e+01 5.23227430e+01 -7.75906778e+01 | 5.15834728e+01 5.23227430e+01 -7.75906778e+01 1 -2.64233585e+01 -3.30505163e+01 -3.83606082e+01 | -2.64233585e+01 -3.30505163e+01 -3.83606082e+01 2 -4.13156759e+01 4.82257480e+01 5.40017747e+01 | -4.13156759e+01 4.82257480e+01 5.40017747e+01 3 1.61555616e+01 -6.74979747e+01 6.19495113e+01 | 1.61555616e+01 -6.74979747e+01 6.19495113e+01 4 5.15834728e+01 5.23227430e+01 -7.75906778e+01 | 5.15834728e+01 5.23227430e+01 -7.75906778e+01 5 -2.64233585e+01 -3.30505163e+01 -3.83606082e+01 | -2.64233585e+01 -3.30505163e+01 -3.83606082e+01 6 -4.13156759e+01 4.82257480e+01 5.40017747e+01 | -4.13156759e+01 4.82257480e+01 5.40017747e+01 7 1.61555616e+01 -6.74979747e+01 6.19495113e+01 | 1.61555616e+01 -6.74979747e+01 6.19495113e+01 8 5.15834728e+01 5.23227430e+01 -7.75906778e+01 | 5.15834728e+01 5.23227430e+01 -7.75906778e+01 9 -2.64233585e+01 -3.30505163e+01 -3.83606082e+01 | -2.64233585e+01 -3.30505163e+01 -3.83606082e+01 10 -4.13156759e+01 4.82257480e+01 5.40017747e+01 | -4.13156759e+01 4.82257480e+01 5.40017747e+01 11 1.61555616e+01 -6.74979747e+01 6.19495113e+01 | 1.61555616e+01 -6.74979747e+01 6.19495113e+01 12 5.15834728e+01 5.23227430e+01 -7.75906778e+01 | 5.15834728e+01 5.23227430e+01 -7.75906778e+01 13 -2.64233585e+01 -3.30505163e+01 -3.83606082e+01 | -2.64233585e+01 -3.30505163e+01 -3.83606082e+01 14 -4.13156759e+01 4.82257480e+01 5.40017747e+01 | -4.13156759e+01 4.82257480e+01 5.40017747e+01 15 1.61555616e+01 -6.74979747e+01 6.19495113e+01 | 1.61555616e+01 -6.74979747e+01 6.19495113e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = TFT (Configuration in file "config-In-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)) = 350.1724395384074 2^p V(r_1,...,r_N) = 350.1724395384072 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 -5.16530410e+01 -5.48732576e+01 9.53013854e+00 | -5.16530410e+01 -5.48732576e+01 9.53013854e+00 1 1.55810130e+01 5.42026543e+01 2.12563950e+01 | 1.55810130e+01 5.42026543e+01 2.12563950e+01 2 2.35698756e+01 -7.55652000e+01 -1.93638477e+01 | 2.35698756e+01 -7.55652000e+01 -1.93638477e+01 3 1.25021525e+01 7.62358033e+01 -1.14226859e+01 | 1.25021525e+01 7.62358033e+01 -1.14226859e+01 4 -5.16530410e+01 -5.48732576e+01 9.53013854e+00 | -5.16530410e+01 -5.48732576e+01 9.53013854e+00 5 1.55810130e+01 5.42026543e+01 2.12563950e+01 | 1.55810130e+01 5.42026543e+01 2.12563950e+01 6 2.35698756e+01 -7.55652000e+01 -1.93638477e+01 | 2.35698756e+01 -7.55652000e+01 -1.93638477e+01 7 1.25021525e+01 7.62358033e+01 -1.14226859e+01 | 1.25021525e+01 7.62358033e+01 -1.14226859e+01 8 -5.16530410e+01 -5.48732576e+01 9.53013854e+00 | -5.16530410e+01 -5.48732576e+01 9.53013854e+00 9 1.55810130e+01 5.42026543e+01 2.12563950e+01 | 1.55810130e+01 5.42026543e+01 2.12563950e+01 10 2.35698756e+01 -7.55652000e+01 -1.93638477e+01 | 2.35698756e+01 -7.55652000e+01 -1.93638477e+01 11 1.25021525e+01 7.62358033e+01 -1.14226859e+01 | 1.25021525e+01 7.62358033e+01 -1.14226859e+01 12 -5.16530410e+01 -5.48732576e+01 9.53013854e+00 | -5.16530410e+01 -5.48732576e+01 9.53013854e+00 13 1.55810130e+01 5.42026543e+01 2.12563950e+01 | 1.55810130e+01 5.42026543e+01 2.12563950e+01 14 2.35698756e+01 -7.55652000e+01 -1.93638477e+01 | 2.35698756e+01 -7.55652000e+01 -1.93638477e+01 15 1.25021525e+01 7.62358033e+01 -1.14226859e+01 | 1.25021525e+01 7.62358033e+01 -1.14226859e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = TFF (Configuration in file "config-In-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)) = 171.00630956762365 2^p V(r_1,...,r_N) = 171.00630956762362 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 -3.45141140e+01 -3.26194369e+01 -1.33590209e+01 | -3.45141140e+01 -3.26194369e+01 -1.33590209e+01 1 -1.09161623e+01 5.40808038e+01 -6.44928560e+01 | -1.09161623e+01 5.40808038e+01 -6.44928560e+01 2 -9.99572047e+00 -6.96809777e+01 4.84516668e+01 | -9.99572047e+00 -6.96809777e+01 4.84516668e+01 3 5.54259968e+01 4.82196108e+01 2.94002101e+01 | 5.54259968e+01 4.82196108e+01 2.94002101e+01 4 -3.45141140e+01 -3.26194369e+01 -1.33590209e+01 | -3.45141140e+01 -3.26194369e+01 -1.33590209e+01 5 -1.09161623e+01 5.40808038e+01 -6.44928560e+01 | -1.09161623e+01 5.40808038e+01 -6.44928560e+01 6 -9.99572047e+00 -6.96809777e+01 4.84516668e+01 | -9.99572047e+00 -6.96809777e+01 4.84516668e+01 7 5.54259968e+01 4.82196108e+01 2.94002101e+01 | 5.54259968e+01 4.82196108e+01 2.94002101e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = FTT (Configuration in file "config-In-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)) = 252.73411959413824 2^p V(r_1,...,r_N) = 252.73411959413846 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 -1.78498306e+01 -2.00570739e+01 9.05181416e+00 | -1.78498306e+01 -2.00570739e+01 9.05181416e+00 1 5.36169259e+01 -1.97305804e+00 -3.65274096e+01 | 5.36169259e+01 -1.97305804e+00 -3.65274096e+01 2 5.74980579e+01 5.00254683e+01 5.40759469e+00 | 5.74980579e+01 5.00254683e+01 5.40759469e+00 3 -9.32651531e+01 -2.79953365e+01 2.20680008e+01 | -9.32651531e+01 -2.79953365e+01 2.20680008e+01 4 -1.78498306e+01 -2.00570739e+01 9.05181416e+00 | -1.78498306e+01 -2.00570739e+01 9.05181416e+00 5 5.36169259e+01 -1.97305804e+00 -3.65274096e+01 | 5.36169259e+01 -1.97305804e+00 -3.65274096e+01 6 5.74980579e+01 5.00254683e+01 5.40759469e+00 | 5.74980579e+01 5.00254683e+01 5.40759469e+00 7 -9.32651531e+01 -2.79953365e+01 2.20680008e+01 | -9.32651531e+01 -2.79953365e+01 2.20680008e+01 8 -1.78498306e+01 -2.00570739e+01 9.05181416e+00 | -1.78498306e+01 -2.00570739e+01 9.05181416e+00 9 5.36169259e+01 -1.97305804e+00 -3.65274096e+01 | 5.36169259e+01 -1.97305804e+00 -3.65274096e+01 10 5.74980579e+01 5.00254683e+01 5.40759469e+00 | 5.74980579e+01 5.00254683e+01 5.40759469e+00 11 -9.32651531e+01 -2.79953365e+01 2.20680008e+01 | -9.32651531e+01 -2.79953365e+01 2.20680008e+01 12 -1.78498306e+01 -2.00570739e+01 9.05181416e+00 | -1.78498306e+01 -2.00570739e+01 9.05181416e+00 13 5.36169259e+01 -1.97305804e+00 -3.65274096e+01 | 5.36169259e+01 -1.97305804e+00 -3.65274096e+01 14 5.74980579e+01 5.00254683e+01 5.40759469e+00 | 5.74980579e+01 5.00254683e+01 5.40759469e+00 15 -9.32651531e+01 -2.79953365e+01 2.20680008e+01 | -9.32651531e+01 -2.79953365e+01 2.20680008e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = FTF (Configuration in file "config-In-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)) = 173.93602376601075 2^p V(r_1,...,r_N) = 173.93602376601075 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 -5.74665781e+01 3.50910078e+01 -2.05907463e+01 | -5.74665781e+01 3.50910078e+01 -2.05907463e+01 1 5.68397754e+01 -2.50276642e+01 -1.65808739e+01 | 5.68397754e+01 -2.50276642e+01 -1.65808739e+01 2 7.94497546e+01 -5.85537825e+01 1.95502451e+01 | 7.94497546e+01 -5.85537825e+01 1.95502451e+01 3 -7.88229518e+01 4.84904389e+01 1.76213750e+01 | -7.88229518e+01 4.84904389e+01 1.76213750e+01 4 -5.74665781e+01 3.50910078e+01 -2.05907463e+01 | -5.74665781e+01 3.50910078e+01 -2.05907463e+01 5 5.68397754e+01 -2.50276642e+01 -1.65808739e+01 | 5.68397754e+01 -2.50276642e+01 -1.65808739e+01 6 7.94497546e+01 -5.85537825e+01 1.95502451e+01 | 7.94497546e+01 -5.85537825e+01 1.95502451e+01 7 -7.88229518e+01 4.84904389e+01 1.76213750e+01 | -7.88229518e+01 4.84904389e+01 1.76213750e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = FFT (Configuration in file "config-In-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)) = 116.2149127694134 2^p V(r_1,...,r_N) = 116.21491276941336 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 -7.68135441e+01 -3.79132678e+01 -1.94990469e+01 | -7.68135441e+01 -3.79132678e+01 -1.94990469e+01 1 3.05948740e+01 6.46351300e+01 -6.99700660e+00 | 3.05948740e+01 6.46351300e+01 -6.99700660e+00 2 5.09204345e+01 -4.02926970e+01 3.62944839e+01 | 5.09204345e+01 -4.02926970e+01 3.62944839e+01 3 -4.70176443e+00 1.35708347e+01 -9.79843042e+00 | -4.70176443e+00 1.35708347e+01 -9.79843042e+00 4 -7.68135441e+01 -3.79132678e+01 -1.94990469e+01 | -7.68135441e+01 -3.79132678e+01 -1.94990469e+01 5 3.05948740e+01 6.46351300e+01 -6.99700660e+00 | 3.05948740e+01 6.46351300e+01 -6.99700660e+00 6 5.09204345e+01 -4.02926970e+01 3.62944839e+01 | 5.09204345e+01 -4.02926970e+01 3.62944839e+01 7 -4.70176443e+00 1.35708347e+01 -9.79843042e+00 | -4.70176443e+00 1.35708347e+01 -9.79843042e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-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)) = 467.92019367301435 2^p V(r_1,...,r_N) = 467.9201936730141 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 5.37090404e+00 5.07766123e+01 -5.44800157e+00 | 5.37090404e+00 5.07766123e+01 -5.44800157e+00 1 3.97962857e+00 -2.79581306e+01 -3.98960708e+01 | 3.97962857e+00 -2.79581306e+01 -3.98960708e+01 2 1.81356244e+01 -1.16949351e+01 4.89003778e+01 | 1.81356244e+01 -1.16949351e+01 4.89003778e+01 3 -2.74861570e+01 -1.11235466e+01 -3.55630538e+00 | -2.74861570e+01 -1.11235466e+01 -3.55630538e+00 4 5.37090404e+00 5.07766123e+01 -5.44800157e+00 | 5.37090404e+00 5.07766123e+01 -5.44800157e+00 5 3.97962857e+00 -2.79581306e+01 -3.98960708e+01 | 3.97962857e+00 -2.79581306e+01 -3.98960708e+01 6 1.81356244e+01 -1.16949351e+01 4.89003778e+01 | 1.81356244e+01 -1.16949351e+01 4.89003778e+01 7 -2.74861570e+01 -1.11235466e+01 -3.55630538e+00 | -2.74861570e+01 -1.11235466e+01 -3.55630538e+00 8 5.37090404e+00 5.07766123e+01 -5.44800157e+00 | 5.37090404e+00 5.07766123e+01 -5.44800157e+00 9 3.97962857e+00 -2.79581306e+01 -3.98960708e+01 | 3.97962857e+00 -2.79581306e+01 -3.98960708e+01 10 1.81356244e+01 -1.16949351e+01 4.89003778e+01 | 1.81356244e+01 -1.16949351e+01 4.89003778e+01 11 -2.74861570e+01 -1.11235466e+01 -3.55630538e+00 | -2.74861570e+01 -1.11235466e+01 -3.55630538e+00 12 5.37090404e+00 5.07766123e+01 -5.44800157e+00 | 5.37090404e+00 5.07766123e+01 -5.44800157e+00 13 3.97962857e+00 -2.79581306e+01 -3.98960708e+01 | 3.97962857e+00 -2.79581306e+01 -3.98960708e+01 14 1.81356244e+01 -1.16949351e+01 4.89003778e+01 | 1.81356244e+01 -1.16949351e+01 4.89003778e+01 15 -2.74861570e+01 -1.11235466e+01 -3.55630538e+00 | -2.74861570e+01 -1.11235466e+01 -3.55630538e+00 16 5.37090404e+00 5.07766123e+01 -5.44800157e+00 | 5.37090404e+00 5.07766123e+01 -5.44800157e+00 17 3.97962857e+00 -2.79581306e+01 -3.98960708e+01 | 3.97962857e+00 -2.79581306e+01 -3.98960708e+01 18 1.81356244e+01 -1.16949351e+01 4.89003778e+01 | 1.81356244e+01 -1.16949351e+01 4.89003778e+01 19 -2.74861570e+01 -1.11235466e+01 -3.55630538e+00 | -2.74861570e+01 -1.11235466e+01 -3.55630538e+00 20 5.37090404e+00 5.07766123e+01 -5.44800157e+00 | 5.37090404e+00 5.07766123e+01 -5.44800157e+00 21 3.97962857e+00 -2.79581306e+01 -3.98960708e+01 | 3.97962857e+00 -2.79581306e+01 -3.98960708e+01 22 1.81356244e+01 -1.16949351e+01 4.89003778e+01 | 1.81356244e+01 -1.16949351e+01 4.89003778e+01 23 -2.74861570e+01 -1.11235466e+01 -3.55630538e+00 | -2.74861570e+01 -1.11235466e+01 -3.55630538e+00 24 5.37090404e+00 5.07766123e+01 -5.44800157e+00 | 5.37090404e+00 5.07766123e+01 -5.44800157e+00 25 3.97962857e+00 -2.79581306e+01 -3.98960708e+01 | 3.97962857e+00 -2.79581306e+01 -3.98960708e+01 26 1.81356244e+01 -1.16949351e+01 4.89003778e+01 | 1.81356244e+01 -1.16949351e+01 4.89003778e+01 27 -2.74861570e+01 -1.11235466e+01 -3.55630538e+00 | -2.74861570e+01 -1.11235466e+01 -3.55630538e+00 28 5.37090404e+00 5.07766123e+01 -5.44800157e+00 | 5.37090404e+00 5.07766123e+01 -5.44800157e+00 29 3.97962857e+00 -2.79581306e+01 -3.98960708e+01 | 3.97962857e+00 -2.79581306e+01 -3.98960708e+01 30 1.81356244e+01 -1.16949351e+01 4.89003778e+01 | 1.81356244e+01 -1.16949351e+01 4.89003778e+01 31 -2.74861570e+01 -1.11235466e+01 -3.55630538e+00 | -2.74861570e+01 -1.11235466e+01 -3.55630538e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-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)) = 130.57766311385583 2^p V(r_1,...,r_N) = 130.5776631138557 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 1.10621951e+01 -1.09638988e+01 1.19336815e+01 | 1.10621951e+01 -1.09638988e+01 1.19336815e+01 1 -7.34089475e+01 1.00614274e+01 2.90582883e+01 | -7.34089475e+01 1.00614274e+01 2.90582883e+01 2 3.29571588e+01 1.49069396e+01 -5.17089899e+01 | 3.29571588e+01 1.49069396e+01 -5.17089899e+01 3 2.93895937e+01 -1.40044682e+01 1.07170201e+01 | 2.93895937e+01 -1.40044682e+01 1.07170201e+01 4 1.10621951e+01 -1.09638988e+01 1.19336815e+01 | 1.10621951e+01 -1.09638988e+01 1.19336815e+01 5 -7.34089475e+01 1.00614274e+01 2.90582883e+01 | -7.34089475e+01 1.00614274e+01 2.90582883e+01 6 3.29571588e+01 1.49069396e+01 -5.17089899e+01 | 3.29571588e+01 1.49069396e+01 -5.17089899e+01 7 2.93895937e+01 -1.40044682e+01 1.07170201e+01 | 2.93895937e+01 -1.40044682e+01 1.07170201e+01 8 1.10621951e+01 -1.09638988e+01 1.19336815e+01 | 1.10621951e+01 -1.09638988e+01 1.19336815e+01 9 -7.34089475e+01 1.00614274e+01 2.90582883e+01 | -7.34089475e+01 1.00614274e+01 2.90582883e+01 10 3.29571588e+01 1.49069396e+01 -5.17089899e+01 | 3.29571588e+01 1.49069396e+01 -5.17089899e+01 11 2.93895937e+01 -1.40044682e+01 1.07170201e+01 | 2.93895937e+01 -1.40044682e+01 1.07170201e+01 12 1.10621951e+01 -1.09638988e+01 1.19336815e+01 | 1.10621951e+01 -1.09638988e+01 1.19336815e+01 13 -7.34089475e+01 1.00614274e+01 2.90582883e+01 | -7.34089475e+01 1.00614274e+01 2.90582883e+01 14 3.29571588e+01 1.49069396e+01 -5.17089899e+01 | 3.29571588e+01 1.49069396e+01 -5.17089899e+01 15 2.93895937e+01 -1.40044682e+01 1.07170201e+01 | 2.93895937e+01 -1.40044682e+01 1.07170201e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-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)) = 173.13193561506222 2^p V(r_1,...,r_N) = 173.13193561506233 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 -2.49683784e+00 -4.50194819e+01 -2.34435757e+01 | -2.49683784e+00 -4.50194819e+01 -2.34435757e+01 1 -8.63224930e+01 -4.60009181e+01 -1.44715256e+01 | -8.63224930e+01 -4.60009181e+01 -1.44715256e+01 2 8.92729933e+01 5.77074950e+01 6.77272408e+01 | 8.92729933e+01 5.77074950e+01 6.77272408e+01 3 -4.53662502e-01 3.33129050e+01 -2.98121395e+01 | -4.53662502e-01 3.33129050e+01 -2.98121395e+01 4 -2.49683784e+00 -4.50194819e+01 -2.34435757e+01 | -2.49683784e+00 -4.50194819e+01 -2.34435757e+01 5 -8.63224930e+01 -4.60009181e+01 -1.44715256e+01 | -8.63224930e+01 -4.60009181e+01 -1.44715256e+01 6 8.92729933e+01 5.77074950e+01 6.77272408e+01 | 8.92729933e+01 5.77074950e+01 6.77272408e+01 7 -4.53662502e-01 3.33129050e+01 -2.98121395e+01 | -4.53662502e-01 3.33129050e+01 -2.98121395e+01 8 -2.49683784e+00 -4.50194819e+01 -2.34435757e+01 | -2.49683784e+00 -4.50194819e+01 -2.34435757e+01 9 -8.63224930e+01 -4.60009181e+01 -1.44715256e+01 | -8.63224930e+01 -4.60009181e+01 -1.44715256e+01 10 8.92729933e+01 5.77074950e+01 6.77272408e+01 | 8.92729933e+01 5.77074950e+01 6.77272408e+01 11 -4.53662502e-01 3.33129050e+01 -2.98121395e+01 | -4.53662502e-01 3.33129050e+01 -2.98121395e+01 12 -2.49683784e+00 -4.50194819e+01 -2.34435757e+01 | -2.49683784e+00 -4.50194819e+01 -2.34435757e+01 13 -8.63224930e+01 -4.60009181e+01 -1.44715256e+01 | -8.63224930e+01 -4.60009181e+01 -1.44715256e+01 14 8.92729933e+01 5.77074950e+01 6.77272408e+01 | 8.92729933e+01 5.77074950e+01 6.77272408e+01 15 -4.53662502e-01 3.33129050e+01 -2.98121395e+01 | -4.53662502e-01 3.33129050e+01 -2.98121395e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-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)) = 44.99827993887013 2^p V(r_1,...,r_N) = 44.99827993887013 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 1.89455228e+01 1.39253093e+01 -5.64188057e+00 | 1.89455228e+01 1.39253093e+01 -5.64188057e+00 1 7.33492617e+00 -7.49984204e+00 3.90450269e+00 | 7.33492617e+00 -7.49984204e+00 3.90450269e+00 2 -1.37795083e+01 4.50761969e+00 1.50942517e+01 | -1.37795083e+01 4.50761969e+00 1.50942517e+01 3 -1.25009406e+01 -1.09330869e+01 -1.33568738e+01 | -1.25009406e+01 -1.09330869e+01 -1.33568738e+01 4 1.89455228e+01 1.39253093e+01 -5.64188057e+00 | 1.89455228e+01 1.39253093e+01 -5.64188057e+00 5 7.33492617e+00 -7.49984204e+00 3.90450269e+00 | 7.33492617e+00 -7.49984204e+00 3.90450269e+00 6 -1.37795083e+01 4.50761969e+00 1.50942517e+01 | -1.37795083e+01 4.50761969e+00 1.50942517e+01 7 -1.25009406e+01 -1.09330869e+01 -1.33568738e+01 | -1.25009406e+01 -1.09330869e+01 -1.33568738e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-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)) = 59.28206900550414 2^p V(r_1,...,r_N) = 59.282069005504155 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 5.34939390e+01 -1.57307593e+00 3.18194872e+01 | 5.34939390e+01 -1.57307593e+00 3.18194872e+01 1 -4.79281087e+01 -3.88869758e+01 -7.73449522e+00 | -4.79281087e+01 -3.88869758e+01 -7.73449522e+00 2 1.85539464e+01 -6.33970989e+00 -6.04607730e+00 | 1.85539464e+01 -6.33970989e+00 -6.04607730e+00 3 -2.41197767e+01 4.67997616e+01 -1.80389147e+01 | -2.41197767e+01 4.67997616e+01 -1.80389147e+01 4 5.34939390e+01 -1.57307593e+00 3.18194872e+01 | 5.34939390e+01 -1.57307593e+00 3.18194872e+01 5 -4.79281087e+01 -3.88869758e+01 -7.73449522e+00 | -4.79281087e+01 -3.88869758e+01 -7.73449522e+00 6 1.85539464e+01 -6.33970989e+00 -6.04607730e+00 | 1.85539464e+01 -6.33970989e+00 -6.04607730e+00 7 -2.41197767e+01 4.67997616e+01 -1.80389147e+01 | -2.41197767e+01 4.67997616e+01 -1.80389147e+01 8 5.34939390e+01 -1.57307593e+00 3.18194872e+01 | 5.34939390e+01 -1.57307593e+00 3.18194872e+01 9 -4.79281087e+01 -3.88869758e+01 -7.73449522e+00 | -4.79281087e+01 -3.88869758e+01 -7.73449522e+00 10 1.85539464e+01 -6.33970989e+00 -6.04607730e+00 | 1.85539464e+01 -6.33970989e+00 -6.04607730e+00 11 -2.41197767e+01 4.67997616e+01 -1.80389147e+01 | -2.41197767e+01 4.67997616e+01 -1.80389147e+01 12 5.34939390e+01 -1.57307593e+00 3.18194872e+01 | 5.34939390e+01 -1.57307593e+00 3.18194872e+01 13 -4.79281087e+01 -3.88869758e+01 -7.73449522e+00 | -4.79281087e+01 -3.88869758e+01 -7.73449522e+00 14 1.85539464e+01 -6.33970989e+00 -6.04607730e+00 | 1.85539464e+01 -6.33970989e+00 -6.04607730e+00 15 -2.41197767e+01 4.67997616e+01 -1.80389147e+01 | -2.41197767e+01 4.67997616e+01 -1.80389147e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-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)) = 23.57346081068163 2^p V(r_1,...,r_N) = 23.57346081068163 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 2.56050787e+00 -3.26575284e+01 2.84339015e-01 | 2.56050787e+00 -3.26575284e+01 2.84339015e-01 1 2.12976850e+01 4.14813286e+00 1.13613975e+01 | 2.12976850e+01 4.14813286e+00 1.13613975e+01 2 -3.27920609e+01 2.53286460e+01 -2.95310764e+01 | -3.27920609e+01 2.53286460e+01 -2.95310764e+01 3 8.93386807e+00 3.18074962e+00 1.78853399e+01 | 8.93386807e+00 3.18074962e+00 1.78853399e+01 4 2.56050787e+00 -3.26575284e+01 2.84339015e-01 | 2.56050787e+00 -3.26575284e+01 2.84339015e-01 5 2.12976850e+01 4.14813286e+00 1.13613975e+01 | 2.12976850e+01 4.14813286e+00 1.13613975e+01 6 -3.27920609e+01 2.53286460e+01 -2.95310764e+01 | -3.27920609e+01 2.53286460e+01 -2.95310764e+01 7 8.93386807e+00 3.18074962e+00 1.78853399e+01 | 8.93386807e+00 3.18074962e+00 1.78853399e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-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)) = 20.510859312071084 2^p V(r_1,...,r_N) = 20.51085931207105 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 -1.84803158e+01 4.99220148e+01 1.59202849e+01 | -1.84803158e+01 4.99220148e+01 1.59202849e+01 1 1.97214418e+01 -5.69340127e+01 -1.51290706e+01 | 1.97214418e+01 -5.69340127e+01 -1.51290706e+01 2 9.12499352e+00 7.67256800e+01 5.45194780e+01 | 9.12499352e+00 7.67256800e+01 5.45194780e+01 3 -1.03661195e+01 -6.97136821e+01 -5.53106922e+01 | -1.03661195e+01 -6.97136821e+01 -5.53106922e+01 4 -1.84803158e+01 4.99220148e+01 1.59202849e+01 | -1.84803158e+01 4.99220148e+01 1.59202849e+01 5 1.97214418e+01 -5.69340127e+01 -1.51290706e+01 | 1.97214418e+01 -5.69340127e+01 -1.51290706e+01 6 9.12499352e+00 7.67256800e+01 5.45194780e+01 | 9.12499352e+00 7.67256800e+01 5.45194780e+01 7 -1.03661195e+01 -6.97136821e+01 -5.53106922e+01 | -1.03661195e+01 -6.97136821e+01 -5.53106922e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga In N, PBC = TTT (Configuration in file "config-GaInN-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)) = 204.22808568502413 2^p V(r_1,...,r_N) = 204.22808568502396 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 -2.37714294e+00 7.94961413e+00 1.14863711e+01 | -2.37714294e+00 7.94961413e+00 1.14863711e+01 1 3.06900648e+01 5.39981188e+00 2.57687631e+01 | 3.06900648e+01 5.39981188e+00 2.57687631e+01 2 4.25140850e+00 -1.66745487e+01 -1.76619813e+01 | 4.25140850e+00 -1.66745487e+01 -1.76619813e+01 3 -3.25643303e+01 3.32512269e+00 -1.95931528e+01 | -3.25643303e+01 3.32512269e+00 -1.95931528e+01 4 -2.37714294e+00 7.94961413e+00 1.14863711e+01 | -2.37714294e+00 7.94961413e+00 1.14863711e+01 5 3.06900648e+01 5.39981188e+00 2.57687631e+01 | 3.06900648e+01 5.39981188e+00 2.57687631e+01 6 4.25140850e+00 -1.66745487e+01 -1.76619813e+01 | 4.25140850e+00 -1.66745487e+01 -1.76619813e+01 7 -3.25643303e+01 3.32512269e+00 -1.95931528e+01 | -3.25643303e+01 3.32512269e+00 -1.95931528e+01 8 -2.37714294e+00 7.94961413e+00 1.14863711e+01 | -2.37714294e+00 7.94961413e+00 1.14863711e+01 9 3.06900648e+01 5.39981188e+00 2.57687631e+01 | 3.06900648e+01 5.39981188e+00 2.57687631e+01 10 4.25140850e+00 -1.66745487e+01 -1.76619813e+01 | 4.25140850e+00 -1.66745487e+01 -1.76619813e+01 11 -3.25643303e+01 3.32512269e+00 -1.95931528e+01 | -3.25643303e+01 3.32512269e+00 -1.95931528e+01 12 -2.37714294e+00 7.94961413e+00 1.14863711e+01 | -2.37714294e+00 7.94961413e+00 1.14863711e+01 13 3.06900648e+01 5.39981188e+00 2.57687631e+01 | 3.06900648e+01 5.39981188e+00 2.57687631e+01 14 4.25140850e+00 -1.66745487e+01 -1.76619813e+01 | 4.25140850e+00 -1.66745487e+01 -1.76619813e+01 15 -3.25643303e+01 3.32512269e+00 -1.95931528e+01 | -3.25643303e+01 3.32512269e+00 -1.95931528e+01 16 -2.37714294e+00 7.94961413e+00 1.14863711e+01 | -2.37714294e+00 7.94961413e+00 1.14863711e+01 17 3.06900648e+01 5.39981188e+00 2.57687631e+01 | 3.06900648e+01 5.39981188e+00 2.57687631e+01 18 4.25140850e+00 -1.66745487e+01 -1.76619813e+01 | 4.25140850e+00 -1.66745487e+01 -1.76619813e+01 19 -3.25643303e+01 3.32512269e+00 -1.95931528e+01 | -3.25643303e+01 3.32512269e+00 -1.95931528e+01 20 -2.37714294e+00 7.94961413e+00 1.14863711e+01 | -2.37714294e+00 7.94961413e+00 1.14863711e+01 21 3.06900648e+01 5.39981188e+00 2.57687631e+01 | 3.06900648e+01 5.39981188e+00 2.57687631e+01 22 4.25140850e+00 -1.66745487e+01 -1.76619813e+01 | 4.25140850e+00 -1.66745487e+01 -1.76619813e+01 23 -3.25643303e+01 3.32512269e+00 -1.95931528e+01 | -3.25643303e+01 3.32512269e+00 -1.95931528e+01 24 -2.37714294e+00 7.94961413e+00 1.14863711e+01 | -2.37714294e+00 7.94961413e+00 1.14863711e+01 25 3.06900648e+01 5.39981188e+00 2.57687631e+01 | 3.06900648e+01 5.39981188e+00 2.57687631e+01 26 4.25140850e+00 -1.66745487e+01 -1.76619813e+01 | 4.25140850e+00 -1.66745487e+01 -1.76619813e+01 27 -3.25643303e+01 3.32512269e+00 -1.95931528e+01 | -3.25643303e+01 3.32512269e+00 -1.95931528e+01 28 -2.37714294e+00 7.94961413e+00 1.14863711e+01 | -2.37714294e+00 7.94961413e+00 1.14863711e+01 29 3.06900648e+01 5.39981188e+00 2.57687631e+01 | 3.06900648e+01 5.39981188e+00 2.57687631e+01 30 4.25140850e+00 -1.66745487e+01 -1.76619813e+01 | 4.25140850e+00 -1.66745487e+01 -1.76619813e+01 31 -3.25643303e+01 3.32512269e+00 -1.95931528e+01 | -3.25643303e+01 3.32512269e+00 -1.95931528e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga In N, PBC = TTF (Configuration in file "config-GaInN-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)) = 118.20117019585051 2^p V(r_1,...,r_N) = 118.20117019585051 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 1.31030754e+01 2.11076782e+01 -5.36625847e+01 | 1.31030754e+01 2.11076782e+01 -5.36625847e+01 1 -4.33124123e+00 -6.97813845e+00 -6.81382421e+00 | -4.33124123e+00 -6.97813845e+00 -6.81382421e+00 2 -3.90245455e+01 3.01967463e+01 2.43167247e+01 | -3.90245455e+01 3.01967463e+01 2.43167247e+01 3 3.02527113e+01 -4.43262861e+01 3.61596842e+01 | 3.02527113e+01 -4.43262861e+01 3.61596842e+01 4 1.31030754e+01 2.11076782e+01 -5.36625847e+01 | 1.31030754e+01 2.11076782e+01 -5.36625847e+01 5 -4.33124123e+00 -6.97813845e+00 -6.81382421e+00 | -4.33124123e+00 -6.97813845e+00 -6.81382421e+00 6 -3.90245455e+01 3.01967463e+01 2.43167247e+01 | -3.90245455e+01 3.01967463e+01 2.43167247e+01 7 3.02527113e+01 -4.43262861e+01 3.61596842e+01 | 3.02527113e+01 -4.43262861e+01 3.61596842e+01 8 1.31030754e+01 2.11076782e+01 -5.36625847e+01 | 1.31030754e+01 2.11076782e+01 -5.36625847e+01 9 -4.33124123e+00 -6.97813845e+00 -6.81382421e+00 | -4.33124123e+00 -6.97813845e+00 -6.81382421e+00 10 -3.90245455e+01 3.01967463e+01 2.43167247e+01 | -3.90245455e+01 3.01967463e+01 2.43167247e+01 11 3.02527113e+01 -4.43262861e+01 3.61596842e+01 | 3.02527113e+01 -4.43262861e+01 3.61596842e+01 12 1.31030754e+01 2.11076782e+01 -5.36625847e+01 | 1.31030754e+01 2.11076782e+01 -5.36625847e+01 13 -4.33124123e+00 -6.97813845e+00 -6.81382421e+00 | -4.33124123e+00 -6.97813845e+00 -6.81382421e+00 14 -3.90245455e+01 3.01967463e+01 2.43167247e+01 | -3.90245455e+01 3.01967463e+01 2.43167247e+01 15 3.02527113e+01 -4.43262861e+01 3.61596842e+01 | 3.02527113e+01 -4.43262861e+01 3.61596842e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga In N, PBC = TFT (Configuration in file "config-GaInN-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)) = 120.49686202558509 2^p V(r_1,...,r_N) = 120.49686202558514 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 -6.68559000e+00 -1.92964717e+01 2.54578860e+01 | -6.68559000e+00 -1.92964717e+01 2.54578860e+01 1 7.68678029e+00 1.29204952e+01 3.57018377e+00 | 7.68678029e+00 1.29204952e+01 3.57018377e+00 2 -2.52757633e+01 -2.80432025e+01 -1.94882071e+01 | -2.52757633e+01 -2.80432025e+01 -1.94882071e+01 3 2.42745730e+01 3.44191790e+01 -9.53986266e+00 | 2.42745730e+01 3.44191790e+01 -9.53986266e+00 4 -6.68559000e+00 -1.92964717e+01 2.54578860e+01 | -6.68559000e+00 -1.92964717e+01 2.54578860e+01 5 7.68678029e+00 1.29204952e+01 3.57018377e+00 | 7.68678029e+00 1.29204952e+01 3.57018377e+00 6 -2.52757633e+01 -2.80432025e+01 -1.94882071e+01 | -2.52757633e+01 -2.80432025e+01 -1.94882071e+01 7 2.42745730e+01 3.44191790e+01 -9.53986266e+00 | 2.42745730e+01 3.44191790e+01 -9.53986266e+00 8 -6.68559000e+00 -1.92964717e+01 2.54578860e+01 | -6.68559000e+00 -1.92964717e+01 2.54578860e+01 9 7.68678029e+00 1.29204952e+01 3.57018377e+00 | 7.68678029e+00 1.29204952e+01 3.57018377e+00 10 -2.52757633e+01 -2.80432025e+01 -1.94882071e+01 | -2.52757633e+01 -2.80432025e+01 -1.94882071e+01 11 2.42745730e+01 3.44191790e+01 -9.53986266e+00 | 2.42745730e+01 3.44191790e+01 -9.53986266e+00 12 -6.68559000e+00 -1.92964717e+01 2.54578860e+01 | -6.68559000e+00 -1.92964717e+01 2.54578860e+01 13 7.68678029e+00 1.29204952e+01 3.57018377e+00 | 7.68678029e+00 1.29204952e+01 3.57018377e+00 14 -2.52757633e+01 -2.80432025e+01 -1.94882071e+01 | -2.52757633e+01 -2.80432025e+01 -1.94882071e+01 15 2.42745730e+01 3.44191790e+01 -9.53986266e+00 | 2.42745730e+01 3.44191790e+01 -9.53986266e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga In N, PBC = TFF (Configuration in file "config-GaInN-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)) = 66.93871721659288 2^p V(r_1,...,r_N) = 66.93871721659285 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 1.60218680e+01 -2.34557243e+01 -2.07819009e+01 | 1.60218680e+01 -2.34557243e+01 -2.07819009e+01 1 2.29092161e+01 1.94016081e+01 -4.25541065e+01 | 2.29092161e+01 1.94016081e+01 -4.25541065e+01 2 1.29157978e+01 -6.83377002e+01 9.78889067e+00 | 1.29157978e+01 -6.83377002e+01 9.78889067e+00 3 -5.18468819e+01 7.23918163e+01 5.35471167e+01 | -5.18468819e+01 7.23918163e+01 5.35471167e+01 4 1.60218680e+01 -2.34557243e+01 -2.07819009e+01 | 1.60218680e+01 -2.34557243e+01 -2.07819009e+01 5 2.29092161e+01 1.94016081e+01 -4.25541065e+01 | 2.29092161e+01 1.94016081e+01 -4.25541065e+01 6 1.29157978e+01 -6.83377002e+01 9.78889067e+00 | 1.29157978e+01 -6.83377002e+01 9.78889067e+00 7 -5.18468819e+01 7.23918163e+01 5.35471167e+01 | -5.18468819e+01 7.23918163e+01 5.35471167e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga In N, PBC = FTT (Configuration in file "config-GaInN-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)) = 121.0809700271267 2^p V(r_1,...,r_N) = 121.08097002712685 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 -2.20120151e+01 -2.29800592e+01 -7.03979890e+00 | -2.20120151e+01 -2.29800592e+01 -7.03979890e+00 1 4.29917989e+01 8.65688531e+00 -1.61285633e+01 | 4.29917989e+01 8.65688531e+00 -1.61285633e+01 2 1.90175402e+01 4.02250003e+00 -1.30058654e+01 | 1.90175402e+01 4.02250003e+00 -1.30058654e+01 3 -3.99973240e+01 1.03006739e+01 3.61742276e+01 | -3.99973240e+01 1.03006739e+01 3.61742276e+01 4 -2.20120151e+01 -2.29800592e+01 -7.03979890e+00 | -2.20120151e+01 -2.29800592e+01 -7.03979890e+00 5 4.29917989e+01 8.65688531e+00 -1.61285633e+01 | 4.29917989e+01 8.65688531e+00 -1.61285633e+01 6 1.90175402e+01 4.02250003e+00 -1.30058654e+01 | 1.90175402e+01 4.02250003e+00 -1.30058654e+01 7 -3.99973240e+01 1.03006739e+01 3.61742276e+01 | -3.99973240e+01 1.03006739e+01 3.61742276e+01 8 -2.20120151e+01 -2.29800592e+01 -7.03979890e+00 | -2.20120151e+01 -2.29800592e+01 -7.03979890e+00 9 4.29917989e+01 8.65688531e+00 -1.61285633e+01 | 4.29917989e+01 8.65688531e+00 -1.61285633e+01 10 1.90175402e+01 4.02250003e+00 -1.30058654e+01 | 1.90175402e+01 4.02250003e+00 -1.30058654e+01 11 -3.99973240e+01 1.03006739e+01 3.61742276e+01 | -3.99973240e+01 1.03006739e+01 3.61742276e+01 12 -2.20120151e+01 -2.29800592e+01 -7.03979890e+00 | -2.20120151e+01 -2.29800592e+01 -7.03979890e+00 13 4.29917989e+01 8.65688531e+00 -1.61285633e+01 | 4.29917989e+01 8.65688531e+00 -1.61285633e+01 14 1.90175402e+01 4.02250003e+00 -1.30058654e+01 | 1.90175402e+01 4.02250003e+00 -1.30058654e+01 15 -3.99973240e+01 1.03006739e+01 3.61742276e+01 | -3.99973240e+01 1.03006739e+01 3.61742276e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga In N, PBC = FTF (Configuration in file "config-GaInN-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)) = 53.09526997932624 2^p V(r_1,...,r_N) = 53.095269979326254 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 -3.55755101e+01 1.96459054e+01 -3.76364096e+01 | -3.55755101e+01 1.96459054e+01 -3.76364096e+01 1 1.30429425e+01 -2.36178529e+01 -1.88488624e+01 | 1.30429425e+01 -2.36178529e+01 -1.88488624e+01 2 5.30721999e+01 3.76511928e+01 4.40723007e+01 | 5.30721999e+01 3.76511928e+01 4.40723007e+01 3 -3.05396323e+01 -3.36792454e+01 1.24129713e+01 | -3.05396323e+01 -3.36792454e+01 1.24129713e+01 4 -3.55755101e+01 1.96459054e+01 -3.76364096e+01 | -3.55755101e+01 1.96459054e+01 -3.76364096e+01 5 1.30429425e+01 -2.36178529e+01 -1.88488624e+01 | 1.30429425e+01 -2.36178529e+01 -1.88488624e+01 6 5.30721999e+01 3.76511928e+01 4.40723007e+01 | 5.30721999e+01 3.76511928e+01 4.40723007e+01 7 -3.05396323e+01 -3.36792454e+01 1.24129713e+01 | -3.05396323e+01 -3.36792454e+01 1.24129713e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga In N, PBC = FFT (Configuration in file "config-GaInN-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)) = 23.382621993237674 2^p V(r_1,...,r_N) = 23.382621993237688 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 -1.29250737e+01 -1.84469096e+01 -1.81325503e+01 | -1.29250737e+01 -1.84469096e+01 -1.81325503e+01 1 1.47398795e+01 1.05140297e+01 4.82666021e+00 | 1.47398795e+01 1.05140297e+01 4.82666021e+00 2 1.56819789e+01 -1.37440144e+01 4.21087310e+00 | 1.56819789e+01 -1.37440144e+01 4.21087310e+00 3 -1.74967847e+01 2.16768943e+01 9.09501703e+00 | -1.74967847e+01 2.16768943e+01 9.09501703e+00 4 -1.29250737e+01 -1.84469096e+01 -1.81325503e+01 | -1.29250737e+01 -1.84469096e+01 -1.81325503e+01 5 1.47398795e+01 1.05140297e+01 4.82666021e+00 | 1.47398795e+01 1.05140297e+01 4.82666021e+00 6 1.56819789e+01 -1.37440144e+01 4.21087310e+00 | 1.56819789e+01 -1.37440144e+01 4.21087310e+00 7 -1.74967847e+01 2.16768943e+01 9.09501703e+00 | -1.74967847e+01 2.16768943e+01 9.09501703e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.