!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_000 Supported species : Mo Se random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTT (Configuration in file "config-Mo-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)) = 531.5019534507826 2^p V(r_1,...,r_N) = 531.5019534507848 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 6.55216871e+01 -9.58203189e+01 -3.23888374e+01 | 6.55216871e+01 -9.58203189e+01 -3.23888374e+01 1 -1.11492090e+02 7.77825468e+01 -4.48131340e+01 | -1.11492090e+02 7.77825468e+01 -4.48131340e+01 2 -1.91263161e+01 -4.04245366e+01 -5.46006281e+00 | -1.91263161e+01 -4.04245366e+01 -5.46006281e+00 3 6.50967192e+01 5.84623087e+01 8.26620342e+01 | 6.50967192e+01 5.84623087e+01 8.26620342e+01 4 6.55216871e+01 -9.58203189e+01 -3.23888374e+01 | 6.55216871e+01 -9.58203189e+01 -3.23888374e+01 5 -1.11492090e+02 7.77825468e+01 -4.48131340e+01 | -1.11492090e+02 7.77825468e+01 -4.48131340e+01 6 -1.91263161e+01 -4.04245366e+01 -5.46006281e+00 | -1.91263161e+01 -4.04245366e+01 -5.46006281e+00 7 6.50967192e+01 5.84623087e+01 8.26620342e+01 | 6.50967192e+01 5.84623087e+01 8.26620342e+01 8 6.55216871e+01 -9.58203189e+01 -3.23888374e+01 | 6.55216871e+01 -9.58203189e+01 -3.23888374e+01 9 -1.11492090e+02 7.77825468e+01 -4.48131340e+01 | -1.11492090e+02 7.77825468e+01 -4.48131340e+01 10 -1.91263161e+01 -4.04245366e+01 -5.46006281e+00 | -1.91263161e+01 -4.04245366e+01 -5.46006281e+00 11 6.50967192e+01 5.84623087e+01 8.26620342e+01 | 6.50967192e+01 5.84623087e+01 8.26620342e+01 12 6.55216871e+01 -9.58203189e+01 -3.23888374e+01 | 6.55216871e+01 -9.58203189e+01 -3.23888374e+01 13 -1.11492090e+02 7.77825468e+01 -4.48131340e+01 | -1.11492090e+02 7.77825468e+01 -4.48131340e+01 14 -1.91263161e+01 -4.04245366e+01 -5.46006281e+00 | -1.91263161e+01 -4.04245366e+01 -5.46006281e+00 15 6.50967192e+01 5.84623087e+01 8.26620342e+01 | 6.50967192e+01 5.84623087e+01 8.26620342e+01 16 6.55216871e+01 -9.58203189e+01 -3.23888374e+01 | 6.55216871e+01 -9.58203189e+01 -3.23888374e+01 17 -1.11492090e+02 7.77825468e+01 -4.48131340e+01 | -1.11492090e+02 7.77825468e+01 -4.48131340e+01 18 -1.91263161e+01 -4.04245366e+01 -5.46006281e+00 | -1.91263161e+01 -4.04245366e+01 -5.46006281e+00 19 6.50967192e+01 5.84623087e+01 8.26620342e+01 | 6.50967192e+01 5.84623087e+01 8.26620342e+01 20 6.55216871e+01 -9.58203189e+01 -3.23888374e+01 | 6.55216871e+01 -9.58203189e+01 -3.23888374e+01 21 -1.11492090e+02 7.77825468e+01 -4.48131340e+01 | -1.11492090e+02 7.77825468e+01 -4.48131340e+01 22 -1.91263161e+01 -4.04245366e+01 -5.46006281e+00 | -1.91263161e+01 -4.04245366e+01 -5.46006281e+00 23 6.50967192e+01 5.84623087e+01 8.26620342e+01 | 6.50967192e+01 5.84623087e+01 8.26620342e+01 24 6.55216871e+01 -9.58203189e+01 -3.23888374e+01 | 6.55216871e+01 -9.58203189e+01 -3.23888374e+01 25 -1.11492090e+02 7.77825468e+01 -4.48131340e+01 | -1.11492090e+02 7.77825468e+01 -4.48131340e+01 26 -1.91263161e+01 -4.04245366e+01 -5.46006281e+00 | -1.91263161e+01 -4.04245366e+01 -5.46006281e+00 27 6.50967192e+01 5.84623087e+01 8.26620342e+01 | 6.50967192e+01 5.84623087e+01 8.26620342e+01 28 6.55216871e+01 -9.58203189e+01 -3.23888374e+01 | 6.55216871e+01 -9.58203189e+01 -3.23888374e+01 29 -1.11492090e+02 7.77825468e+01 -4.48131340e+01 | -1.11492090e+02 7.77825468e+01 -4.48131340e+01 30 -1.91263161e+01 -4.04245366e+01 -5.46006281e+00 | -1.91263161e+01 -4.04245366e+01 -5.46006281e+00 31 6.50967192e+01 5.84623087e+01 8.26620342e+01 | 6.50967192e+01 5.84623087e+01 8.26620342e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTF (Configuration in file "config-Mo-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)) = 178.5889134911129 2^p V(r_1,...,r_N) = 178.58891349111272 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 -1.32295352e+01 -6.51209257e+00 -6.07739037e+01 | -1.32295352e+01 -6.51209257e+00 -6.07739037e+01 1 1.55046506e+01 2.46744983e+01 -8.12341133e+01 | 1.55046506e+01 2.46744983e+01 -8.12341133e+01 2 -6.81548517e+00 -4.56674065e+01 6.31283426e+01 | -6.81548517e+00 -4.56674065e+01 6.31283426e+01 3 4.54036980e+00 2.75050008e+01 7.88796744e+01 | 4.54036980e+00 2.75050008e+01 7.88796744e+01 4 -1.32295352e+01 -6.51209257e+00 -6.07739037e+01 | -1.32295352e+01 -6.51209257e+00 -6.07739037e+01 5 1.55046506e+01 2.46744983e+01 -8.12341133e+01 | 1.55046506e+01 2.46744983e+01 -8.12341133e+01 6 -6.81548517e+00 -4.56674065e+01 6.31283426e+01 | -6.81548517e+00 -4.56674065e+01 6.31283426e+01 7 4.54036980e+00 2.75050008e+01 7.88796744e+01 | 4.54036980e+00 2.75050008e+01 7.88796744e+01 8 -1.32295352e+01 -6.51209257e+00 -6.07739037e+01 | -1.32295352e+01 -6.51209257e+00 -6.07739037e+01 9 1.55046506e+01 2.46744983e+01 -8.12341133e+01 | 1.55046506e+01 2.46744983e+01 -8.12341133e+01 10 -6.81548517e+00 -4.56674065e+01 6.31283426e+01 | -6.81548517e+00 -4.56674065e+01 6.31283426e+01 11 4.54036980e+00 2.75050008e+01 7.88796744e+01 | 4.54036980e+00 2.75050008e+01 7.88796744e+01 12 -1.32295352e+01 -6.51209257e+00 -6.07739037e+01 | -1.32295352e+01 -6.51209257e+00 -6.07739037e+01 13 1.55046506e+01 2.46744983e+01 -8.12341133e+01 | 1.55046506e+01 2.46744983e+01 -8.12341133e+01 14 -6.81548517e+00 -4.56674065e+01 6.31283426e+01 | -6.81548517e+00 -4.56674065e+01 6.31283426e+01 15 4.54036980e+00 2.75050008e+01 7.88796744e+01 | 4.54036980e+00 2.75050008e+01 7.88796744e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFT (Configuration in file "config-Mo-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)) = 168.66101903583706 2^p V(r_1,...,r_N) = 168.6610190358366 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 -3.55137024e+01 -4.82639737e+01 5.38795795e+01 | -3.55137024e+01 -4.82639737e+01 5.38795795e+01 1 4.44306983e+01 6.51277994e+01 8.14727232e+01 | 4.44306983e+01 6.51277994e+01 8.14727232e+01 2 2.99426998e+01 -6.26764074e+01 -7.14317403e+01 | 2.99426998e+01 -6.26764074e+01 -7.14317403e+01 3 -3.88596957e+01 4.58125817e+01 -6.39205624e+01 | -3.88596957e+01 4.58125817e+01 -6.39205624e+01 4 -3.55137024e+01 -4.82639737e+01 5.38795795e+01 | -3.55137024e+01 -4.82639737e+01 5.38795795e+01 5 4.44306983e+01 6.51277994e+01 8.14727232e+01 | 4.44306983e+01 6.51277994e+01 8.14727232e+01 6 2.99426998e+01 -6.26764074e+01 -7.14317403e+01 | 2.99426998e+01 -6.26764074e+01 -7.14317403e+01 7 -3.88596957e+01 4.58125817e+01 -6.39205624e+01 | -3.88596957e+01 4.58125817e+01 -6.39205624e+01 8 -3.55137024e+01 -4.82639737e+01 5.38795795e+01 | -3.55137024e+01 -4.82639737e+01 5.38795795e+01 9 4.44306983e+01 6.51277994e+01 8.14727232e+01 | 4.44306983e+01 6.51277994e+01 8.14727232e+01 10 2.99426998e+01 -6.26764074e+01 -7.14317403e+01 | 2.99426998e+01 -6.26764074e+01 -7.14317403e+01 11 -3.88596957e+01 4.58125817e+01 -6.39205624e+01 | -3.88596957e+01 4.58125817e+01 -6.39205624e+01 12 -3.55137024e+01 -4.82639737e+01 5.38795795e+01 | -3.55137024e+01 -4.82639737e+01 5.38795795e+01 13 4.44306983e+01 6.51277994e+01 8.14727232e+01 | 4.44306983e+01 6.51277994e+01 8.14727232e+01 14 2.99426998e+01 -6.26764074e+01 -7.14317403e+01 | 2.99426998e+01 -6.26764074e+01 -7.14317403e+01 15 -3.88596957e+01 4.58125817e+01 -6.39205624e+01 | -3.88596957e+01 4.58125817e+01 -6.39205624e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFF (Configuration in file "config-Mo-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)) = 215.54651201221287 2^p V(r_1,...,r_N) = 215.54651201221324 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 1.89177564e+02 -1.09772422e+02 -1.64026515e+02 | 1.89177564e+02 -1.09772422e+02 -1.64026515e+02 1 -9.67901082e+01 1.80480575e+02 -1.12715726e+02 | -9.67901082e+01 1.80480575e+02 -1.12715726e+02 2 -1.30372737e+02 -1.33040453e+02 2.21075822e+02 | -1.30372737e+02 -1.33040453e+02 2.21075822e+02 3 3.79852818e+01 6.23322998e+01 5.56664196e+01 | 3.79852818e+01 6.23322998e+01 5.56664196e+01 4 1.89177564e+02 -1.09772422e+02 -1.64026515e+02 | 1.89177564e+02 -1.09772422e+02 -1.64026515e+02 5 -9.67901082e+01 1.80480575e+02 -1.12715726e+02 | -9.67901082e+01 1.80480575e+02 -1.12715726e+02 6 -1.30372737e+02 -1.33040453e+02 2.21075822e+02 | -1.30372737e+02 -1.33040453e+02 2.21075822e+02 7 3.79852818e+01 6.23322998e+01 5.56664196e+01 | 3.79852818e+01 6.23322998e+01 5.56664196e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTT (Configuration in file "config-Mo-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)) = 284.55305879681254 2^p V(r_1,...,r_N) = 284.55305879681254 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 -1.13141861e+02 -1.09500406e+02 -7.38613211e+01 | -1.13141861e+02 -1.09500406e+02 -7.38613211e+01 1 1.15248665e+02 8.77882715e+01 -5.86979788e+01 | 1.15248665e+02 8.77882715e+01 -5.86979788e+01 2 8.05030285e+01 -3.89588485e+01 5.47332011e+01 | 8.05030285e+01 -3.89588485e+01 5.47332011e+01 3 -8.26098320e+01 6.06709834e+01 7.78260989e+01 | -8.26098320e+01 6.06709834e+01 7.78260989e+01 4 -1.13141861e+02 -1.09500406e+02 -7.38613211e+01 | -1.13141861e+02 -1.09500406e+02 -7.38613211e+01 5 1.15248665e+02 8.77882715e+01 -5.86979788e+01 | 1.15248665e+02 8.77882715e+01 -5.86979788e+01 6 8.05030285e+01 -3.89588485e+01 5.47332011e+01 | 8.05030285e+01 -3.89588485e+01 5.47332011e+01 7 -8.26098320e+01 6.06709834e+01 7.78260989e+01 | -8.26098320e+01 6.06709834e+01 7.78260989e+01 8 -1.13141861e+02 -1.09500406e+02 -7.38613211e+01 | -1.13141861e+02 -1.09500406e+02 -7.38613211e+01 9 1.15248665e+02 8.77882715e+01 -5.86979788e+01 | 1.15248665e+02 8.77882715e+01 -5.86979788e+01 10 8.05030285e+01 -3.89588485e+01 5.47332011e+01 | 8.05030285e+01 -3.89588485e+01 5.47332011e+01 11 -8.26098320e+01 6.06709834e+01 7.78260989e+01 | -8.26098320e+01 6.06709834e+01 7.78260989e+01 12 -1.13141861e+02 -1.09500406e+02 -7.38613211e+01 | -1.13141861e+02 -1.09500406e+02 -7.38613211e+01 13 1.15248665e+02 8.77882715e+01 -5.86979788e+01 | 1.15248665e+02 8.77882715e+01 -5.86979788e+01 14 8.05030285e+01 -3.89588485e+01 5.47332011e+01 | 8.05030285e+01 -3.89588485e+01 5.47332011e+01 15 -8.26098320e+01 6.06709834e+01 7.78260989e+01 | -8.26098320e+01 6.06709834e+01 7.78260989e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTF (Configuration in file "config-Mo-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)) = 199.42509612643323 2^p V(r_1,...,r_N) = 199.42509612643323 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 -1.19382820e+02 7.94261842e+01 -1.03128272e+02 | -1.19382820e+02 7.94261842e+01 -1.03128272e+02 1 1.49508282e+02 -8.01985083e+01 -1.09269606e+02 | 1.49508282e+02 -8.01985083e+01 -1.09269606e+02 2 1.07552606e+02 5.34918811e+01 9.42961067e+01 | 1.07552606e+02 5.34918811e+01 9.42961067e+01 3 -1.37678068e+02 -5.27195570e+01 1.18101771e+02 | -1.37678068e+02 -5.27195570e+01 1.18101771e+02 4 -1.19382820e+02 7.94261842e+01 -1.03128272e+02 | -1.19382820e+02 7.94261842e+01 -1.03128272e+02 5 1.49508282e+02 -8.01985083e+01 -1.09269606e+02 | 1.49508282e+02 -8.01985083e+01 -1.09269606e+02 6 1.07552606e+02 5.34918811e+01 9.42961067e+01 | 1.07552606e+02 5.34918811e+01 9.42961067e+01 7 -1.37678068e+02 -5.27195570e+01 1.18101771e+02 | -1.37678068e+02 -5.27195570e+01 1.18101771e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FFT (Configuration in file "config-Mo-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)) = 39.031779390723564 2^p V(r_1,...,r_N) = 39.031779390723614 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 -3.27739729e+01 -4.91597191e+01 -3.17011897e+01 | -3.27739729e+01 -4.91597191e+01 -3.17011897e+01 1 4.25707084e+01 4.05387791e+01 -4.30784404e+01 | 4.25707084e+01 4.05387791e+01 -4.30784404e+01 2 2.81248461e+01 -4.04958816e+01 3.30741237e+01 | 2.81248461e+01 -4.04958816e+01 3.30741237e+01 3 -3.79215817e+01 4.91168216e+01 4.17055064e+01 | -3.79215817e+01 4.91168216e+01 4.17055064e+01 4 -3.27739729e+01 -4.91597191e+01 -3.17011897e+01 | -3.27739729e+01 -4.91597191e+01 -3.17011897e+01 5 4.25707084e+01 4.05387791e+01 -4.30784404e+01 | 4.25707084e+01 4.05387791e+01 -4.30784404e+01 6 2.81248461e+01 -4.04958816e+01 3.30741237e+01 | 2.81248461e+01 -4.04958816e+01 3.30741237e+01 7 -3.79215817e+01 4.91168216e+01 4.17055064e+01 | -3.79215817e+01 4.91168216e+01 4.17055064e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTT (Configuration in file "config-Se-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)) = 295.88610540235055 2^p V(r_1,...,r_N) = 295.8861054023483 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 -7.40552427e+00 3.01115861e+01 -4.07552540e+00 | -7.40552427e+00 3.01115861e+01 -4.07552540e+00 1 -5.35879680e+00 -2.28000121e+01 4.50026393e+00 | -5.35879680e+00 -2.28000121e+01 4.50026393e+00 2 -4.38038995e+00 2.92356270e+01 -1.94084587e+01 | -4.38038995e+00 2.92356270e+01 -1.94084587e+01 3 1.71447110e+01 -3.65472010e+01 1.89837201e+01 | 1.71447110e+01 -3.65472010e+01 1.89837201e+01 4 -7.40552427e+00 3.01115861e+01 -4.07552540e+00 | -7.40552427e+00 3.01115861e+01 -4.07552540e+00 5 -5.35879680e+00 -2.28000121e+01 4.50026393e+00 | -5.35879680e+00 -2.28000121e+01 4.50026393e+00 6 -4.38038995e+00 2.92356270e+01 -1.94084587e+01 | -4.38038995e+00 2.92356270e+01 -1.94084587e+01 7 1.71447110e+01 -3.65472010e+01 1.89837201e+01 | 1.71447110e+01 -3.65472010e+01 1.89837201e+01 8 -7.40552427e+00 3.01115861e+01 -4.07552540e+00 | -7.40552427e+00 3.01115861e+01 -4.07552540e+00 9 -5.35879680e+00 -2.28000121e+01 4.50026393e+00 | -5.35879680e+00 -2.28000121e+01 4.50026393e+00 10 -4.38038995e+00 2.92356270e+01 -1.94084587e+01 | -4.38038995e+00 2.92356270e+01 -1.94084587e+01 11 1.71447110e+01 -3.65472010e+01 1.89837201e+01 | 1.71447110e+01 -3.65472010e+01 1.89837201e+01 12 -7.40552427e+00 3.01115861e+01 -4.07552540e+00 | -7.40552427e+00 3.01115861e+01 -4.07552540e+00 13 -5.35879680e+00 -2.28000121e+01 4.50026393e+00 | -5.35879680e+00 -2.28000121e+01 4.50026393e+00 14 -4.38038995e+00 2.92356270e+01 -1.94084587e+01 | -4.38038995e+00 2.92356270e+01 -1.94084587e+01 15 1.71447110e+01 -3.65472010e+01 1.89837201e+01 | 1.71447110e+01 -3.65472010e+01 1.89837201e+01 16 -7.40552427e+00 3.01115861e+01 -4.07552540e+00 | -7.40552427e+00 3.01115861e+01 -4.07552540e+00 17 -5.35879680e+00 -2.28000121e+01 4.50026393e+00 | -5.35879680e+00 -2.28000121e+01 4.50026393e+00 18 -4.38038995e+00 2.92356270e+01 -1.94084587e+01 | -4.38038995e+00 2.92356270e+01 -1.94084587e+01 19 1.71447110e+01 -3.65472010e+01 1.89837201e+01 | 1.71447110e+01 -3.65472010e+01 1.89837201e+01 20 -7.40552427e+00 3.01115861e+01 -4.07552540e+00 | -7.40552427e+00 3.01115861e+01 -4.07552540e+00 21 -5.35879680e+00 -2.28000121e+01 4.50026393e+00 | -5.35879680e+00 -2.28000121e+01 4.50026393e+00 22 -4.38038995e+00 2.92356270e+01 -1.94084587e+01 | -4.38038995e+00 2.92356270e+01 -1.94084587e+01 23 1.71447110e+01 -3.65472010e+01 1.89837201e+01 | 1.71447110e+01 -3.65472010e+01 1.89837201e+01 24 -7.40552427e+00 3.01115861e+01 -4.07552540e+00 | -7.40552427e+00 3.01115861e+01 -4.07552540e+00 25 -5.35879680e+00 -2.28000121e+01 4.50026393e+00 | -5.35879680e+00 -2.28000121e+01 4.50026393e+00 26 -4.38038995e+00 2.92356270e+01 -1.94084587e+01 | -4.38038995e+00 2.92356270e+01 -1.94084587e+01 27 1.71447110e+01 -3.65472010e+01 1.89837201e+01 | 1.71447110e+01 -3.65472010e+01 1.89837201e+01 28 -7.40552427e+00 3.01115861e+01 -4.07552540e+00 | -7.40552427e+00 3.01115861e+01 -4.07552540e+00 29 -5.35879680e+00 -2.28000121e+01 4.50026393e+00 | -5.35879680e+00 -2.28000121e+01 4.50026393e+00 30 -4.38038995e+00 2.92356270e+01 -1.94084587e+01 | -4.38038995e+00 2.92356270e+01 -1.94084587e+01 31 1.71447110e+01 -3.65472010e+01 1.89837201e+01 | 1.71447110e+01 -3.65472010e+01 1.89837201e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TTF (Configuration in file "config-Se-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)) = 152.05689675766723 2^p V(r_1,...,r_N) = 152.05689675766686 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 -1.69364081e+01 -3.13435850e+00 -5.42644061e+01 | -1.69364081e+01 -3.13435850e+00 -5.42644061e+01 1 -2.78050328e-01 1.14641035e+01 -4.25482482e+01 | -2.78050328e-01 1.14641035e+01 -4.25482482e+01 2 5.45599481e+01 -4.24026412e+01 5.62475108e+01 | 5.45599481e+01 -4.24026412e+01 5.62475108e+01 3 -3.73454896e+01 3.40728962e+01 4.05651436e+01 | -3.73454896e+01 3.40728962e+01 4.05651436e+01 4 -1.69364081e+01 -3.13435850e+00 -5.42644061e+01 | -1.69364081e+01 -3.13435850e+00 -5.42644061e+01 5 -2.78050328e-01 1.14641035e+01 -4.25482482e+01 | -2.78050328e-01 1.14641035e+01 -4.25482482e+01 6 5.45599481e+01 -4.24026412e+01 5.62475108e+01 | 5.45599481e+01 -4.24026412e+01 5.62475108e+01 7 -3.73454896e+01 3.40728962e+01 4.05651436e+01 | -3.73454896e+01 3.40728962e+01 4.05651436e+01 8 -1.69364081e+01 -3.13435850e+00 -5.42644061e+01 | -1.69364081e+01 -3.13435850e+00 -5.42644061e+01 9 -2.78050328e-01 1.14641035e+01 -4.25482482e+01 | -2.78050328e-01 1.14641035e+01 -4.25482482e+01 10 5.45599481e+01 -4.24026412e+01 5.62475108e+01 | 5.45599481e+01 -4.24026412e+01 5.62475108e+01 11 -3.73454896e+01 3.40728962e+01 4.05651436e+01 | -3.73454896e+01 3.40728962e+01 4.05651436e+01 12 -1.69364081e+01 -3.13435850e+00 -5.42644061e+01 | -1.69364081e+01 -3.13435850e+00 -5.42644061e+01 13 -2.78050328e-01 1.14641035e+01 -4.25482482e+01 | -2.78050328e-01 1.14641035e+01 -4.25482482e+01 14 5.45599481e+01 -4.24026412e+01 5.62475108e+01 | 5.45599481e+01 -4.24026412e+01 5.62475108e+01 15 -3.73454896e+01 3.40728962e+01 4.05651436e+01 | -3.73454896e+01 3.40728962e+01 4.05651436e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFT (Configuration in file "config-Se-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)) = 62.95246523965261 2^p V(r_1,...,r_N) = 62.952465239652774 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 -8.59419583e+00 -3.54544962e+01 1.09316472e+00 | -8.59419583e+00 -3.54544962e+01 1.09316472e+00 1 -1.21344570e+00 4.08871701e+01 -1.55599353e+01 | -1.21344570e+00 4.08871701e+01 -1.55599353e+01 2 1.34465636e+01 -4.45837202e+01 1.53521339e+01 | 1.34465636e+01 -4.45837202e+01 1.53521339e+01 3 -3.63892208e+00 3.91510462e+01 -8.85363396e-01 | -3.63892208e+00 3.91510462e+01 -8.85363396e-01 4 -8.59419583e+00 -3.54544962e+01 1.09316472e+00 | -8.59419583e+00 -3.54544962e+01 1.09316472e+00 5 -1.21344570e+00 4.08871701e+01 -1.55599353e+01 | -1.21344570e+00 4.08871701e+01 -1.55599353e+01 6 1.34465636e+01 -4.45837202e+01 1.53521339e+01 | 1.34465636e+01 -4.45837202e+01 1.53521339e+01 7 -3.63892208e+00 3.91510462e+01 -8.85363396e-01 | -3.63892208e+00 3.91510462e+01 -8.85363396e-01 8 -8.59419583e+00 -3.54544962e+01 1.09316472e+00 | -8.59419583e+00 -3.54544962e+01 1.09316472e+00 9 -1.21344570e+00 4.08871701e+01 -1.55599353e+01 | -1.21344570e+00 4.08871701e+01 -1.55599353e+01 10 1.34465636e+01 -4.45837202e+01 1.53521339e+01 | 1.34465636e+01 -4.45837202e+01 1.53521339e+01 11 -3.63892208e+00 3.91510462e+01 -8.85363396e-01 | -3.63892208e+00 3.91510462e+01 -8.85363396e-01 12 -8.59419583e+00 -3.54544962e+01 1.09316472e+00 | -8.59419583e+00 -3.54544962e+01 1.09316472e+00 13 -1.21344570e+00 4.08871701e+01 -1.55599353e+01 | -1.21344570e+00 4.08871701e+01 -1.55599353e+01 14 1.34465636e+01 -4.45837202e+01 1.53521339e+01 | 1.34465636e+01 -4.45837202e+01 1.53521339e+01 15 -3.63892208e+00 3.91510462e+01 -8.85363396e-01 | -3.63892208e+00 3.91510462e+01 -8.85363396e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = TFF (Configuration in file "config-Se-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)) = -4.782892980350904 2^p V(r_1,...,r_N) = -4.782892980350911 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 -9.35554239e+00 -1.25850741e+01 -1.15775998e+01 | -9.35554239e+00 -1.25850741e+01 -1.15775998e+01 1 2.33593400e+01 1.18315665e+01 -2.96911119e+01 | 2.33593400e+01 1.18315665e+01 -2.96911119e+01 2 8.03507863e+00 -1.89287795e+01 1.10477039e+01 | 8.03507863e+00 -1.89287795e+01 1.10477039e+01 3 -2.20388762e+01 1.96822871e+01 3.02210078e+01 | -2.20388762e+01 1.96822871e+01 3.02210078e+01 4 -9.35554239e+00 -1.25850741e+01 -1.15775998e+01 | -9.35554239e+00 -1.25850741e+01 -1.15775998e+01 5 2.33593400e+01 1.18315665e+01 -2.96911119e+01 | 2.33593400e+01 1.18315665e+01 -2.96911119e+01 6 8.03507863e+00 -1.89287795e+01 1.10477039e+01 | 8.03507863e+00 -1.89287795e+01 1.10477039e+01 7 -2.20388762e+01 1.96822871e+01 3.02210078e+01 | -2.20388762e+01 1.96822871e+01 3.02210078e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTT (Configuration in file "config-Se-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)) = 138.42762434248428 2^p V(r_1,...,r_N) = 138.42762434248442 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 -4.30369075e+01 -2.90932558e+01 -4.08419954e+01 | -4.30369075e+01 -2.90932558e+01 -4.08419954e+01 1 4.69399651e+01 1.72822187e+01 -3.26554294e+01 | 4.69399651e+01 1.72822187e+01 -3.26554294e+01 2 5.39113160e+01 -2.60274197e+01 2.91181265e+01 | 5.39113160e+01 -2.60274197e+01 2.91181265e+01 3 -5.78143736e+01 3.78384568e+01 4.43792984e+01 | -5.78143736e+01 3.78384568e+01 4.43792984e+01 4 -4.30369075e+01 -2.90932558e+01 -4.08419954e+01 | -4.30369075e+01 -2.90932558e+01 -4.08419954e+01 5 4.69399651e+01 1.72822187e+01 -3.26554294e+01 | 4.69399651e+01 1.72822187e+01 -3.26554294e+01 6 5.39113160e+01 -2.60274197e+01 2.91181265e+01 | 5.39113160e+01 -2.60274197e+01 2.91181265e+01 7 -5.78143736e+01 3.78384568e+01 4.43792984e+01 | -5.78143736e+01 3.78384568e+01 4.43792984e+01 8 -4.30369075e+01 -2.90932558e+01 -4.08419954e+01 | -4.30369075e+01 -2.90932558e+01 -4.08419954e+01 9 4.69399651e+01 1.72822187e+01 -3.26554294e+01 | 4.69399651e+01 1.72822187e+01 -3.26554294e+01 10 5.39113160e+01 -2.60274197e+01 2.91181265e+01 | 5.39113160e+01 -2.60274197e+01 2.91181265e+01 11 -5.78143736e+01 3.78384568e+01 4.43792984e+01 | -5.78143736e+01 3.78384568e+01 4.43792984e+01 12 -4.30369075e+01 -2.90932558e+01 -4.08419954e+01 | -4.30369075e+01 -2.90932558e+01 -4.08419954e+01 13 4.69399651e+01 1.72822187e+01 -3.26554294e+01 | 4.69399651e+01 1.72822187e+01 -3.26554294e+01 14 5.39113160e+01 -2.60274197e+01 2.91181265e+01 | 5.39113160e+01 -2.60274197e+01 2.91181265e+01 15 -5.78143736e+01 3.78384568e+01 4.43792984e+01 | -5.78143736e+01 3.78384568e+01 4.43792984e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FTF (Configuration in file "config-Se-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)) = 18.607239789398978 2^p V(r_1,...,r_N) = 18.60723978939899 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 -3.53599316e+01 -2.03403761e+01 -4.13698262e+01 | -3.53599316e+01 -2.03403761e+01 -4.13698262e+01 1 2.50958625e+01 1.74013055e+01 -2.41982298e+01 | 2.50958625e+01 1.74013055e+01 -2.41982298e+01 2 2.66860069e+01 -1.43216534e+01 3.50057741e+01 | 2.66860069e+01 -1.43216534e+01 3.50057741e+01 3 -1.64219378e+01 1.72607239e+01 3.05622819e+01 | -1.64219378e+01 1.72607239e+01 3.05622819e+01 4 -3.53599316e+01 -2.03403761e+01 -4.13698262e+01 | -3.53599316e+01 -2.03403761e+01 -4.13698262e+01 5 2.50958625e+01 1.74013055e+01 -2.41982298e+01 | 2.50958625e+01 1.74013055e+01 -2.41982298e+01 6 2.66860069e+01 -1.43216534e+01 3.50057741e+01 | 2.66860069e+01 -1.43216534e+01 3.50057741e+01 7 -1.64219378e+01 1.72607239e+01 3.05622819e+01 | -1.64219378e+01 1.72607239e+01 3.05622819e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Se, PBC = FFT (Configuration in file "config-Se-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)) = 48.475829355944825 2^p V(r_1,...,r_N) = 48.47582935594483 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 -4.39775631e+01 -3.53836745e+01 -3.29499289e+01 | -4.39775631e+01 -3.53836745e+01 -3.29499289e+01 1 2.38499922e+01 3.69751536e+01 -1.61247014e+01 | 2.38499922e+01 3.69751536e+01 -1.61247014e+01 2 7.14638323e+01 -3.88844474e+01 3.18287788e+01 | 7.14638323e+01 -3.88844474e+01 3.18287788e+01 3 -5.13362614e+01 3.72929683e+01 1.72458515e+01 | -5.13362614e+01 3.72929683e+01 1.72458515e+01 4 -4.39775631e+01 -3.53836745e+01 -3.29499289e+01 | -4.39775631e+01 -3.53836745e+01 -3.29499289e+01 5 2.38499922e+01 3.69751536e+01 -1.61247014e+01 | 2.38499922e+01 3.69751536e+01 -1.61247014e+01 6 7.14638323e+01 -3.88844474e+01 3.18287788e+01 | 7.14638323e+01 -3.88844474e+01 3.18287788e+01 7 -5.13362614e+01 3.72929683e+01 1.72458515e+01 | -5.13362614e+01 3.72929683e+01 1.72458515e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Se, PBC = TTT (Configuration in file "config-MoSe-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)) = 517.2367826721317 2^p V(r_1,...,r_N) = 517.236782672132 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 4.48151330e+01 2.79958746e+01 -2.01338629e+01 | 4.48151330e+01 2.79958746e+01 -2.01338629e+01 1 -1.09567347e+02 -2.55986475e+01 -6.92366252e+01 | -1.09567347e+02 -2.55986475e+01 -6.92366252e+01 2 -2.76896795e+01 1.86247168e+01 -1.44099445e+01 | -2.76896795e+01 1.86247168e+01 -1.44099445e+01 3 9.24418940e+01 -2.10219439e+01 1.03780433e+02 | 9.24418940e+01 -2.10219439e+01 1.03780433e+02 4 4.48151330e+01 2.79958746e+01 -2.01338629e+01 | 4.48151330e+01 2.79958746e+01 -2.01338629e+01 5 -1.09567347e+02 -2.55986475e+01 -6.92366252e+01 | -1.09567347e+02 -2.55986475e+01 -6.92366252e+01 6 -2.76896795e+01 1.86247168e+01 -1.44099445e+01 | -2.76896795e+01 1.86247168e+01 -1.44099445e+01 7 9.24418940e+01 -2.10219439e+01 1.03780433e+02 | 9.24418940e+01 -2.10219439e+01 1.03780433e+02 8 4.48151330e+01 2.79958746e+01 -2.01338629e+01 | 4.48151330e+01 2.79958746e+01 -2.01338629e+01 9 -1.09567347e+02 -2.55986475e+01 -6.92366252e+01 | -1.09567347e+02 -2.55986475e+01 -6.92366252e+01 10 -2.76896795e+01 1.86247168e+01 -1.44099445e+01 | -2.76896795e+01 1.86247168e+01 -1.44099445e+01 11 9.24418940e+01 -2.10219439e+01 1.03780433e+02 | 9.24418940e+01 -2.10219439e+01 1.03780433e+02 12 4.48151330e+01 2.79958746e+01 -2.01338629e+01 | 4.48151330e+01 2.79958746e+01 -2.01338629e+01 13 -1.09567347e+02 -2.55986475e+01 -6.92366252e+01 | -1.09567347e+02 -2.55986475e+01 -6.92366252e+01 14 -2.76896795e+01 1.86247168e+01 -1.44099445e+01 | -2.76896795e+01 1.86247168e+01 -1.44099445e+01 15 9.24418940e+01 -2.10219439e+01 1.03780433e+02 | 9.24418940e+01 -2.10219439e+01 1.03780433e+02 16 4.48151330e+01 2.79958746e+01 -2.01338629e+01 | 4.48151330e+01 2.79958746e+01 -2.01338629e+01 17 -1.09567347e+02 -2.55986475e+01 -6.92366252e+01 | -1.09567347e+02 -2.55986475e+01 -6.92366252e+01 18 -2.76896795e+01 1.86247168e+01 -1.44099445e+01 | -2.76896795e+01 1.86247168e+01 -1.44099445e+01 19 9.24418940e+01 -2.10219439e+01 1.03780433e+02 | 9.24418940e+01 -2.10219439e+01 1.03780433e+02 20 4.48151330e+01 2.79958746e+01 -2.01338629e+01 | 4.48151330e+01 2.79958746e+01 -2.01338629e+01 21 -1.09567347e+02 -2.55986475e+01 -6.92366252e+01 | -1.09567347e+02 -2.55986475e+01 -6.92366252e+01 22 -2.76896795e+01 1.86247168e+01 -1.44099445e+01 | -2.76896795e+01 1.86247168e+01 -1.44099445e+01 23 9.24418940e+01 -2.10219439e+01 1.03780433e+02 | 9.24418940e+01 -2.10219439e+01 1.03780433e+02 24 4.48151330e+01 2.79958746e+01 -2.01338629e+01 | 4.48151330e+01 2.79958746e+01 -2.01338629e+01 25 -1.09567347e+02 -2.55986475e+01 -6.92366252e+01 | -1.09567347e+02 -2.55986475e+01 -6.92366252e+01 26 -2.76896795e+01 1.86247168e+01 -1.44099445e+01 | -2.76896795e+01 1.86247168e+01 -1.44099445e+01 27 9.24418940e+01 -2.10219439e+01 1.03780433e+02 | 9.24418940e+01 -2.10219439e+01 1.03780433e+02 28 4.48151330e+01 2.79958746e+01 -2.01338629e+01 | 4.48151330e+01 2.79958746e+01 -2.01338629e+01 29 -1.09567347e+02 -2.55986475e+01 -6.92366252e+01 | -1.09567347e+02 -2.55986475e+01 -6.92366252e+01 30 -2.76896795e+01 1.86247168e+01 -1.44099445e+01 | -2.76896795e+01 1.86247168e+01 -1.44099445e+01 31 9.24418940e+01 -2.10219439e+01 1.03780433e+02 | 9.24418940e+01 -2.10219439e+01 1.03780433e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Se, PBC = TTF (Configuration in file "config-MoSe-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)) = 89.91373092808371 2^p V(r_1,...,r_N) = 89.91373092808368 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 3.19408495e+01 7.59534161e+00 -3.11199277e+01 | 3.19408495e+01 7.59534161e+00 -3.11199277e+01 1 -2.49854872e+01 -6.80225804e+00 -2.92598878e+01 | -2.49854872e+01 -6.80225804e+00 -2.92598878e+01 2 7.08298843e-01 -1.38017582e+01 3.49488104e+01 | 7.08298843e-01 -1.38017582e+01 3.49488104e+01 3 -7.66366114e+00 1.30086746e+01 2.54310051e+01 | -7.66366114e+00 1.30086746e+01 2.54310051e+01 4 3.19408495e+01 7.59534161e+00 -3.11199277e+01 | 3.19408495e+01 7.59534161e+00 -3.11199277e+01 5 -2.49854872e+01 -6.80225804e+00 -2.92598878e+01 | -2.49854872e+01 -6.80225804e+00 -2.92598878e+01 6 7.08298843e-01 -1.38017582e+01 3.49488104e+01 | 7.08298843e-01 -1.38017582e+01 3.49488104e+01 7 -7.66366114e+00 1.30086746e+01 2.54310051e+01 | -7.66366114e+00 1.30086746e+01 2.54310051e+01 8 3.19408495e+01 7.59534161e+00 -3.11199277e+01 | 3.19408495e+01 7.59534161e+00 -3.11199277e+01 9 -2.49854872e+01 -6.80225804e+00 -2.92598878e+01 | -2.49854872e+01 -6.80225804e+00 -2.92598878e+01 10 7.08298843e-01 -1.38017582e+01 3.49488104e+01 | 7.08298843e-01 -1.38017582e+01 3.49488104e+01 11 -7.66366114e+00 1.30086746e+01 2.54310051e+01 | -7.66366114e+00 1.30086746e+01 2.54310051e+01 12 3.19408495e+01 7.59534161e+00 -3.11199277e+01 | 3.19408495e+01 7.59534161e+00 -3.11199277e+01 13 -2.49854872e+01 -6.80225804e+00 -2.92598878e+01 | -2.49854872e+01 -6.80225804e+00 -2.92598878e+01 14 7.08298843e-01 -1.38017582e+01 3.49488104e+01 | 7.08298843e-01 -1.38017582e+01 3.49488104e+01 15 -7.66366114e+00 1.30086746e+01 2.54310051e+01 | -7.66366114e+00 1.30086746e+01 2.54310051e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Se, PBC = TFT (Configuration in file "config-MoSe-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)) = 226.03996365326864 2^p V(r_1,...,r_N) = 226.03996365326842 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 -5.87787621e+01 -5.71601055e+01 4.57731839e+01 | -5.87787621e+01 -5.71601055e+01 4.57731839e+01 1 5.05254796e+01 6.66698893e+01 3.56981655e+01 | 5.05254796e+01 6.66698893e+01 3.56981655e+01 2 7.84847914e+01 -7.78833284e+01 -5.00040403e+01 | 7.84847914e+01 -7.78833284e+01 -5.00040403e+01 3 -7.02315089e+01 6.83735447e+01 -3.14673090e+01 | -7.02315089e+01 6.83735447e+01 -3.14673090e+01 4 -5.87787621e+01 -5.71601055e+01 4.57731839e+01 | -5.87787621e+01 -5.71601055e+01 4.57731839e+01 5 5.05254796e+01 6.66698893e+01 3.56981655e+01 | 5.05254796e+01 6.66698893e+01 3.56981655e+01 6 7.84847914e+01 -7.78833284e+01 -5.00040403e+01 | 7.84847914e+01 -7.78833284e+01 -5.00040403e+01 7 -7.02315089e+01 6.83735447e+01 -3.14673090e+01 | -7.02315089e+01 6.83735447e+01 -3.14673090e+01 8 -5.87787621e+01 -5.71601055e+01 4.57731839e+01 | -5.87787621e+01 -5.71601055e+01 4.57731839e+01 9 5.05254796e+01 6.66698893e+01 3.56981655e+01 | 5.05254796e+01 6.66698893e+01 3.56981655e+01 10 7.84847914e+01 -7.78833284e+01 -5.00040403e+01 | 7.84847914e+01 -7.78833284e+01 -5.00040403e+01 11 -7.02315089e+01 6.83735447e+01 -3.14673090e+01 | -7.02315089e+01 6.83735447e+01 -3.14673090e+01 12 -5.87787621e+01 -5.71601055e+01 4.57731839e+01 | -5.87787621e+01 -5.71601055e+01 4.57731839e+01 13 5.05254796e+01 6.66698893e+01 3.56981655e+01 | 5.05254796e+01 6.66698893e+01 3.56981655e+01 14 7.84847914e+01 -7.78833284e+01 -5.00040403e+01 | 7.84847914e+01 -7.78833284e+01 -5.00040403e+01 15 -7.02315089e+01 6.83735447e+01 -3.14673090e+01 | -7.02315089e+01 6.83735447e+01 -3.14673090e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Se, PBC = TFF (Configuration in file "config-MoSe-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)) = 24.81813755982864 2^p V(r_1,...,r_N) = 24.818137559828646 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 -3.51275123e+00 -3.77870876e+01 -2.23560123e+01 | -3.51275123e+00 -3.77870876e+01 -2.23560123e+01 1 1.06710714e+01 3.83258306e+01 -2.31058299e+01 | 1.06710714e+01 3.83258306e+01 -2.31058299e+01 2 -1.23869634e+01 -2.37050863e+01 2.58180935e+01 | -1.23869634e+01 -2.37050863e+01 2.58180935e+01 3 5.22864331e+00 2.31663434e+01 1.96437487e+01 | 5.22864331e+00 2.31663434e+01 1.96437487e+01 4 -3.51275123e+00 -3.77870876e+01 -2.23560123e+01 | -3.51275123e+00 -3.77870876e+01 -2.23560123e+01 5 1.06710714e+01 3.83258306e+01 -2.31058299e+01 | 1.06710714e+01 3.83258306e+01 -2.31058299e+01 6 -1.23869634e+01 -2.37050863e+01 2.58180935e+01 | -1.23869634e+01 -2.37050863e+01 2.58180935e+01 7 5.22864331e+00 2.31663434e+01 1.96437487e+01 | 5.22864331e+00 2.31663434e+01 1.96437487e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Se, PBC = FTT (Configuration in file "config-MoSe-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)) = 219.17019992645746 2^p V(r_1,...,r_N) = 219.17019992645749 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 -8.80157085e+01 1.14426467e+01 -3.22105359e+01 | -8.80157085e+01 1.14426467e+01 -3.22105359e+01 1 9.28780317e+01 -4.82593517e+01 -1.88392012e+01 | 9.28780317e+01 -4.82593517e+01 -1.88392012e+01 2 5.18644547e+01 5.04099157e+00 -1.34263533e+00 | 5.18644547e+01 5.04099157e+00 -1.34263533e+00 3 -5.67267778e+01 3.17757134e+01 5.23923724e+01 | -5.67267778e+01 3.17757134e+01 5.23923724e+01 4 -8.80157085e+01 1.14426467e+01 -3.22105359e+01 | -8.80157085e+01 1.14426467e+01 -3.22105359e+01 5 9.28780317e+01 -4.82593517e+01 -1.88392012e+01 | 9.28780317e+01 -4.82593517e+01 -1.88392012e+01 6 5.18644547e+01 5.04099157e+00 -1.34263533e+00 | 5.18644547e+01 5.04099157e+00 -1.34263533e+00 7 -5.67267778e+01 3.17757134e+01 5.23923724e+01 | -5.67267778e+01 3.17757134e+01 5.23923724e+01 8 -8.80157085e+01 1.14426467e+01 -3.22105359e+01 | -8.80157085e+01 1.14426467e+01 -3.22105359e+01 9 9.28780317e+01 -4.82593517e+01 -1.88392012e+01 | 9.28780317e+01 -4.82593517e+01 -1.88392012e+01 10 5.18644547e+01 5.04099157e+00 -1.34263533e+00 | 5.18644547e+01 5.04099157e+00 -1.34263533e+00 11 -5.67267778e+01 3.17757134e+01 5.23923724e+01 | -5.67267778e+01 3.17757134e+01 5.23923724e+01 12 -8.80157085e+01 1.14426467e+01 -3.22105359e+01 | -8.80157085e+01 1.14426467e+01 -3.22105359e+01 13 9.28780317e+01 -4.82593517e+01 -1.88392012e+01 | 9.28780317e+01 -4.82593517e+01 -1.88392012e+01 14 5.18644547e+01 5.04099157e+00 -1.34263533e+00 | 5.18644547e+01 5.04099157e+00 -1.34263533e+00 15 -5.67267778e+01 3.17757134e+01 5.23923724e+01 | -5.67267778e+01 3.17757134e+01 5.23923724e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Se, PBC = FTF (Configuration in file "config-MoSe-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)) = 82.18894083906216 2^p V(r_1,...,r_N) = 82.1889408390621 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 -5.39144678e+01 -2.95341957e+01 -3.70302512e+01 | -5.39144678e+01 -2.95341957e+01 -3.70302512e+01 1 7.41002253e+01 2.74882658e+01 -5.17284060e+01 | 7.41002253e+01 2.74882658e+01 -5.17284060e+01 2 4.81510762e+01 1.61977844e+01 4.60130477e+01 | 4.81510762e+01 1.61977844e+01 4.60130477e+01 3 -6.83368337e+01 -1.41518544e+01 4.27456094e+01 | -6.83368337e+01 -1.41518544e+01 4.27456094e+01 4 -5.39144678e+01 -2.95341957e+01 -3.70302512e+01 | -5.39144678e+01 -2.95341957e+01 -3.70302512e+01 5 7.41002253e+01 2.74882658e+01 -5.17284060e+01 | 7.41002253e+01 2.74882658e+01 -5.17284060e+01 6 4.81510762e+01 1.61977844e+01 4.60130477e+01 | 4.81510762e+01 1.61977844e+01 4.60130477e+01 7 -6.83368337e+01 -1.41518544e+01 4.27456094e+01 | -6.83368337e+01 -1.41518544e+01 4.27456094e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo Se, PBC = FFT (Configuration in file "config-MoSe-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)) = 106.66608897827227 2^p V(r_1,...,r_N) = 106.66608897827224 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 -9.42496753e+01 -9.75518128e+01 -2.35441519e+01 | -9.42496753e+01 -9.75518128e+01 -2.35441519e+01 1 1.02043039e+02 9.52596982e+01 -2.82895614e+01 | 1.02043039e+02 9.52596982e+01 -2.82895614e+01 2 4.97521274e+01 -5.11100926e+01 1.57978648e+01 | 4.97521274e+01 -5.11100926e+01 1.57978648e+01 3 -5.75454914e+01 5.34022072e+01 3.60358485e+01 | -5.75454914e+01 5.34022072e+01 3.60358485e+01 4 -9.42496753e+01 -9.75518128e+01 -2.35441519e+01 | -9.42496753e+01 -9.75518128e+01 -2.35441519e+01 5 1.02043039e+02 9.52596982e+01 -2.82895614e+01 | 1.02043039e+02 9.52596982e+01 -2.82895614e+01 6 4.97521274e+01 -5.11100926e+01 1.57978648e+01 | 4.97521274e+01 -5.11100926e+01 1.57978648e+01 7 -5.75454914e+01 5.34022072e+01 3.60358485e+01 | -5.75454914e+01 5.34022072e+01 3.60358485e+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.