!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 Supported species : C H O P random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = -119.95371019227085 2^p V(r_1,...,r_N) = -119.9537101922652 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 -1.02828042e+00 4.42478474e+00 2.19654550e+00 | -1.02828042e+00 4.42478474e+00 2.19654550e+00 1 7.73761369e+00 -4.17276750e+00 -3.01626416e+00 | 7.73761369e+00 -4.17276750e+00 -3.01626416e+00 2 -2.06776505e+00 -1.55199261e+00 2.63189383e+00 | -2.06776505e+00 -1.55199261e+00 2.63189383e+00 3 -4.64156822e+00 1.29997537e+00 -1.81217517e+00 | -4.64156822e+00 1.29997537e+00 -1.81217517e+00 4 -1.02828042e+00 4.42478474e+00 2.19654550e+00 | -1.02828042e+00 4.42478474e+00 2.19654550e+00 5 7.73761369e+00 -4.17276750e+00 -3.01626416e+00 | 7.73761369e+00 -4.17276750e+00 -3.01626416e+00 6 -2.06776505e+00 -1.55199261e+00 2.63189383e+00 | -2.06776505e+00 -1.55199261e+00 2.63189383e+00 7 -4.64156822e+00 1.29997537e+00 -1.81217517e+00 | -4.64156822e+00 1.29997537e+00 -1.81217517e+00 8 -1.02828042e+00 4.42478474e+00 2.19654550e+00 | -1.02828042e+00 4.42478474e+00 2.19654550e+00 9 7.73761369e+00 -4.17276750e+00 -3.01626416e+00 | 7.73761369e+00 -4.17276750e+00 -3.01626416e+00 10 -2.06776505e+00 -1.55199261e+00 2.63189383e+00 | -2.06776505e+00 -1.55199261e+00 2.63189383e+00 11 -4.64156822e+00 1.29997537e+00 -1.81217517e+00 | -4.64156822e+00 1.29997537e+00 -1.81217517e+00 12 -1.02828042e+00 4.42478474e+00 2.19654550e+00 | -1.02828042e+00 4.42478474e+00 2.19654550e+00 13 7.73761369e+00 -4.17276750e+00 -3.01626416e+00 | 7.73761369e+00 -4.17276750e+00 -3.01626416e+00 14 -2.06776505e+00 -1.55199261e+00 2.63189383e+00 | -2.06776505e+00 -1.55199261e+00 2.63189383e+00 15 -4.64156822e+00 1.29997537e+00 -1.81217517e+00 | -4.64156822e+00 1.29997537e+00 -1.81217517e+00 16 -1.02828042e+00 4.42478474e+00 2.19654550e+00 | -1.02828042e+00 4.42478474e+00 2.19654550e+00 17 7.73761369e+00 -4.17276750e+00 -3.01626416e+00 | 7.73761369e+00 -4.17276750e+00 -3.01626416e+00 18 -2.06776505e+00 -1.55199261e+00 2.63189383e+00 | -2.06776505e+00 -1.55199261e+00 2.63189383e+00 19 -4.64156822e+00 1.29997537e+00 -1.81217517e+00 | -4.64156822e+00 1.29997537e+00 -1.81217517e+00 20 -1.02828042e+00 4.42478474e+00 2.19654550e+00 | -1.02828042e+00 4.42478474e+00 2.19654550e+00 21 7.73761369e+00 -4.17276750e+00 -3.01626416e+00 | 7.73761369e+00 -4.17276750e+00 -3.01626416e+00 22 -2.06776505e+00 -1.55199261e+00 2.63189383e+00 | -2.06776505e+00 -1.55199261e+00 2.63189383e+00 23 -4.64156822e+00 1.29997537e+00 -1.81217517e+00 | -4.64156822e+00 1.29997537e+00 -1.81217517e+00 24 -1.02828042e+00 4.42478474e+00 2.19654550e+00 | -1.02828042e+00 4.42478474e+00 2.19654550e+00 25 7.73761369e+00 -4.17276750e+00 -3.01626416e+00 | 7.73761369e+00 -4.17276750e+00 -3.01626416e+00 26 -2.06776505e+00 -1.55199261e+00 2.63189383e+00 | -2.06776505e+00 -1.55199261e+00 2.63189383e+00 27 -4.64156822e+00 1.29997537e+00 -1.81217517e+00 | -4.64156822e+00 1.29997537e+00 -1.81217517e+00 28 -1.02828042e+00 4.42478474e+00 2.19654550e+00 | -1.02828042e+00 4.42478474e+00 2.19654550e+00 29 7.73761369e+00 -4.17276750e+00 -3.01626416e+00 | 7.73761369e+00 -4.17276750e+00 -3.01626416e+00 30 -2.06776505e+00 -1.55199261e+00 2.63189383e+00 | -2.06776505e+00 -1.55199261e+00 2.63189383e+00 31 -4.64156822e+00 1.29997537e+00 -1.81217517e+00 | -4.64156822e+00 1.29997537e+00 -1.81217517e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = -42.57869236506948 2^p V(r_1,...,r_N) = -42.57869236506942 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 4.49464292e+00 -2.41315296e+00 1.62049212e+00 | 4.49464292e+00 -2.41315296e+00 1.62049212e+00 1 -1.02906586e+00 1.81828883e+00 2.12401657e+00 | -1.02906586e+00 1.81828883e+00 2.12401657e+00 2 1.63168426e-02 1.74498254e+00 3.29294608e-03 | 1.63168426e-02 1.74498254e+00 3.29294608e-03 3 -3.48189390e+00 -1.15011841e+00 -3.74780164e+00 | -3.48189390e+00 -1.15011841e+00 -3.74780164e+00 4 4.49464292e+00 -2.41315296e+00 1.62049212e+00 | 4.49464292e+00 -2.41315296e+00 1.62049212e+00 5 -1.02906586e+00 1.81828883e+00 2.12401657e+00 | -1.02906586e+00 1.81828883e+00 2.12401657e+00 6 1.63168426e-02 1.74498254e+00 3.29294608e-03 | 1.63168426e-02 1.74498254e+00 3.29294608e-03 7 -3.48189390e+00 -1.15011841e+00 -3.74780164e+00 | -3.48189390e+00 -1.15011841e+00 -3.74780164e+00 8 4.49464292e+00 -2.41315296e+00 1.62049212e+00 | 4.49464292e+00 -2.41315296e+00 1.62049212e+00 9 -1.02906586e+00 1.81828883e+00 2.12401657e+00 | -1.02906586e+00 1.81828883e+00 2.12401657e+00 10 1.63168426e-02 1.74498254e+00 3.29294608e-03 | 1.63168426e-02 1.74498254e+00 3.29294608e-03 11 -3.48189390e+00 -1.15011841e+00 -3.74780164e+00 | -3.48189390e+00 -1.15011841e+00 -3.74780164e+00 12 4.49464292e+00 -2.41315296e+00 1.62049212e+00 | 4.49464292e+00 -2.41315296e+00 1.62049212e+00 13 -1.02906586e+00 1.81828883e+00 2.12401657e+00 | -1.02906586e+00 1.81828883e+00 2.12401657e+00 14 1.63168426e-02 1.74498254e+00 3.29294608e-03 | 1.63168426e-02 1.74498254e+00 3.29294608e-03 15 -3.48189390e+00 -1.15011841e+00 -3.74780164e+00 | -3.48189390e+00 -1.15011841e+00 -3.74780164e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = -45.53540700926328 2^p V(r_1,...,r_N) = -45.53540700926389 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 3.43987558e-01 1.04035021e+01 5.11960115e+00 | 3.43987558e-01 1.04035021e+01 5.11960115e+00 1 6.43352646e+00 -4.02330773e+00 2.43945901e-01 | 6.43352646e+00 -4.02330773e+00 2.43945901e-01 2 -5.00424190e-01 4.98580850e+00 5.58925728e-01 | -5.00424190e-01 4.98580850e+00 5.58925728e-01 3 -6.27708983e+00 -1.13660029e+01 -5.92247278e+00 | -6.27708983e+00 -1.13660029e+01 -5.92247278e+00 4 3.43987558e-01 1.04035021e+01 5.11960115e+00 | 3.43987558e-01 1.04035021e+01 5.11960115e+00 5 6.43352646e+00 -4.02330773e+00 2.43945901e-01 | 6.43352646e+00 -4.02330773e+00 2.43945901e-01 6 -5.00424190e-01 4.98580850e+00 5.58925728e-01 | -5.00424190e-01 4.98580850e+00 5.58925728e-01 7 -6.27708983e+00 -1.13660029e+01 -5.92247278e+00 | -6.27708983e+00 -1.13660029e+01 -5.92247278e+00 8 3.43987558e-01 1.04035021e+01 5.11960115e+00 | 3.43987558e-01 1.04035021e+01 5.11960115e+00 9 6.43352646e+00 -4.02330773e+00 2.43945901e-01 | 6.43352646e+00 -4.02330773e+00 2.43945901e-01 10 -5.00424190e-01 4.98580850e+00 5.58925728e-01 | -5.00424190e-01 4.98580850e+00 5.58925728e-01 11 -6.27708983e+00 -1.13660029e+01 -5.92247278e+00 | -6.27708983e+00 -1.13660029e+01 -5.92247278e+00 12 3.43987558e-01 1.04035021e+01 5.11960115e+00 | 3.43987558e-01 1.04035021e+01 5.11960115e+00 13 6.43352646e+00 -4.02330773e+00 2.43945901e-01 | 6.43352646e+00 -4.02330773e+00 2.43945901e-01 14 -5.00424190e-01 4.98580850e+00 5.58925728e-01 | -5.00424190e-01 4.98580850e+00 5.58925728e-01 15 -6.27708983e+00 -1.13660029e+01 -5.92247278e+00 | -6.27708983e+00 -1.13660029e+01 -5.92247278e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = -19.362862933467 2^p V(r_1,...,r_N) = -19.362862933467035 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 -2.51210037e+00 3.94743751e-01 4.53741213e+00 | -2.51210037e+00 3.94743751e-01 4.53741213e+00 1 3.19981171e+00 3.07083168e+00 1.44521941e+00 | 3.19981171e+00 3.07083168e+00 1.44521941e+00 2 -5.47796411e+00 4.47752226e+00 -1.09072376e+00 | -5.47796411e+00 4.47752226e+00 -1.09072376e+00 3 4.79025278e+00 -7.94309770e+00 -4.89190779e+00 | 4.79025278e+00 -7.94309770e+00 -4.89190779e+00 4 -2.51210037e+00 3.94743751e-01 4.53741213e+00 | -2.51210037e+00 3.94743751e-01 4.53741213e+00 5 3.19981171e+00 3.07083168e+00 1.44521941e+00 | 3.19981171e+00 3.07083168e+00 1.44521941e+00 6 -5.47796411e+00 4.47752226e+00 -1.09072376e+00 | -5.47796411e+00 4.47752226e+00 -1.09072376e+00 7 4.79025278e+00 -7.94309770e+00 -4.89190779e+00 | 4.79025278e+00 -7.94309770e+00 -4.89190779e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = -45.315090435183194 2^p V(r_1,...,r_N) = -45.31509043518258 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 6.11122017e+00 -1.93553841e+00 7.69305828e-01 | 6.11122017e+00 -1.93553841e+00 7.69305828e-01 1 -8.51670038e+00 7.50445017e+00 -3.31989587e-01 | -8.51670038e+00 7.50445017e+00 -3.31989587e-01 2 1.05229116e+00 -2.06052900e+00 2.90736139e+00 | 1.05229116e+00 -2.06052900e+00 2.90736139e+00 3 1.35318905e+00 -3.50838277e+00 -3.34467763e+00 | 1.35318905e+00 -3.50838277e+00 -3.34467763e+00 4 6.11122017e+00 -1.93553841e+00 7.69305828e-01 | 6.11122017e+00 -1.93553841e+00 7.69305828e-01 5 -8.51670038e+00 7.50445017e+00 -3.31989587e-01 | -8.51670038e+00 7.50445017e+00 -3.31989587e-01 6 1.05229116e+00 -2.06052900e+00 2.90736139e+00 | 1.05229116e+00 -2.06052900e+00 2.90736139e+00 7 1.35318905e+00 -3.50838277e+00 -3.34467763e+00 | 1.35318905e+00 -3.50838277e+00 -3.34467763e+00 8 6.11122017e+00 -1.93553841e+00 7.69305828e-01 | 6.11122017e+00 -1.93553841e+00 7.69305828e-01 9 -8.51670038e+00 7.50445017e+00 -3.31989587e-01 | -8.51670038e+00 7.50445017e+00 -3.31989587e-01 10 1.05229116e+00 -2.06052900e+00 2.90736139e+00 | 1.05229116e+00 -2.06052900e+00 2.90736139e+00 11 1.35318905e+00 -3.50838277e+00 -3.34467763e+00 | 1.35318905e+00 -3.50838277e+00 -3.34467763e+00 12 6.11122017e+00 -1.93553841e+00 7.69305828e-01 | 6.11122017e+00 -1.93553841e+00 7.69305828e-01 13 -8.51670038e+00 7.50445017e+00 -3.31989587e-01 | -8.51670038e+00 7.50445017e+00 -3.31989587e-01 14 1.05229116e+00 -2.06052900e+00 2.90736139e+00 | 1.05229116e+00 -2.06052900e+00 2.90736139e+00 15 1.35318905e+00 -3.50838277e+00 -3.34467763e+00 | 1.35318905e+00 -3.50838277e+00 -3.34467763e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-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)) = -21.929065405630922 2^p V(r_1,...,r_N) = -21.929065405630997 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 7.04062585e+00 -2.69925890e+00 3.61216985e+00 | 7.04062585e+00 -2.69925890e+00 3.61216985e+00 1 -4.69800154e+00 5.93858206e+00 4.87318449e+00 | -4.69800154e+00 5.93858206e+00 4.87318449e+00 2 -8.13692686e+00 -9.50377675e-01 -6.64876357e+00 | -8.13692686e+00 -9.50377675e-01 -6.64876357e+00 3 5.79430254e+00 -2.28894549e+00 -1.83659077e+00 | 5.79430254e+00 -2.28894549e+00 -1.83659077e+00 4 7.04062585e+00 -2.69925890e+00 3.61216985e+00 | 7.04062585e+00 -2.69925890e+00 3.61216985e+00 5 -4.69800154e+00 5.93858206e+00 4.87318449e+00 | -4.69800154e+00 5.93858206e+00 4.87318449e+00 6 -8.13692686e+00 -9.50377675e-01 -6.64876357e+00 | -8.13692686e+00 -9.50377675e-01 -6.64876357e+00 7 5.79430254e+00 -2.28894549e+00 -1.83659077e+00 | 5.79430254e+00 -2.28894549e+00 -1.83659077e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = -19.384500741804807 2^p V(r_1,...,r_N) = -19.384500741804843 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 2.96893643e+00 1.84265353e+00 1.36511669e+00 | 2.96893643e+00 1.84265353e+00 1.36511669e+00 1 -2.37255612e+00 -1.15433132e+01 -1.01535055e+01 | -2.37255612e+00 -1.15433132e+01 -1.01535055e+01 2 -2.02300796e+00 1.12194156e+01 1.03807352e+01 | -2.02300796e+00 1.12194156e+01 1.03807352e+01 3 1.42662766e+00 -1.51875599e+00 -1.59234635e+00 | 1.42662766e+00 -1.51875599e+00 -1.59234635e+00 4 2.96893643e+00 1.84265353e+00 1.36511669e+00 | 2.96893643e+00 1.84265353e+00 1.36511669e+00 5 -2.37255612e+00 -1.15433132e+01 -1.01535055e+01 | -2.37255612e+00 -1.15433132e+01 -1.01535055e+01 6 -2.02300796e+00 1.12194156e+01 1.03807352e+01 | -2.02300796e+00 1.12194156e+01 1.03807352e+01 7 1.42662766e+00 -1.51875599e+00 -1.59234635e+00 | 1.42662766e+00 -1.51875599e+00 -1.59234635e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.434400459286397 2^p V(r_1,...,r_N) = -3.434400459286498 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 1.55251433e+00 7.97583363e-01 7.87502325e-01 | 1.55251433e+00 7.97583363e-01 7.87502325e-01 1 -1.70933609e+00 -9.70950038e-01 1.18852748e+00 | -1.70933609e+00 -9.70950038e-01 1.18852748e+00 2 -1.98311203e+00 -7.88579913e-01 -8.79737809e-01 | -1.98311203e+00 -7.88579913e-01 -8.79737809e-01 3 2.13993379e+00 9.61946588e-01 -1.09629199e+00 | 2.13993379e+00 9.61946588e-01 -1.09629199e+00 4 1.55251433e+00 7.97583363e-01 7.87502325e-01 | 1.55251433e+00 7.97583363e-01 7.87502325e-01 5 -1.70933609e+00 -9.70950038e-01 1.18852748e+00 | -1.70933609e+00 -9.70950038e-01 1.18852748e+00 6 -1.98311203e+00 -7.88579913e-01 -8.79737809e-01 | -1.98311203e+00 -7.88579913e-01 -8.79737809e-01 7 2.13993379e+00 9.61946588e-01 -1.09629199e+00 | 2.13993379e+00 9.61946588e-01 -1.09629199e+00 8 1.55251433e+00 7.97583363e-01 7.87502325e-01 | 1.55251433e+00 7.97583363e-01 7.87502325e-01 9 -1.70933609e+00 -9.70950038e-01 1.18852748e+00 | -1.70933609e+00 -9.70950038e-01 1.18852748e+00 10 -1.98311203e+00 -7.88579913e-01 -8.79737809e-01 | -1.98311203e+00 -7.88579913e-01 -8.79737809e-01 11 2.13993379e+00 9.61946588e-01 -1.09629199e+00 | 2.13993379e+00 9.61946588e-01 -1.09629199e+00 12 1.55251433e+00 7.97583363e-01 7.87502325e-01 | 1.55251433e+00 7.97583363e-01 7.87502325e-01 13 -1.70933609e+00 -9.70950038e-01 1.18852748e+00 | -1.70933609e+00 -9.70950038e-01 1.18852748e+00 14 -1.98311203e+00 -7.88579913e-01 -8.79737809e-01 | -1.98311203e+00 -7.88579913e-01 -8.79737809e-01 15 2.13993379e+00 9.61946588e-01 -1.09629199e+00 | 2.13993379e+00 9.61946588e-01 -1.09629199e+00 16 1.55251433e+00 7.97583363e-01 7.87502325e-01 | 1.55251433e+00 7.97583363e-01 7.87502325e-01 17 -1.70933609e+00 -9.70950038e-01 1.18852748e+00 | -1.70933609e+00 -9.70950038e-01 1.18852748e+00 18 -1.98311203e+00 -7.88579913e-01 -8.79737809e-01 | -1.98311203e+00 -7.88579913e-01 -8.79737809e-01 19 2.13993379e+00 9.61946588e-01 -1.09629199e+00 | 2.13993379e+00 9.61946588e-01 -1.09629199e+00 20 1.55251433e+00 7.97583363e-01 7.87502325e-01 | 1.55251433e+00 7.97583363e-01 7.87502325e-01 21 -1.70933609e+00 -9.70950038e-01 1.18852748e+00 | -1.70933609e+00 -9.70950038e-01 1.18852748e+00 22 -1.98311203e+00 -7.88579913e-01 -8.79737809e-01 | -1.98311203e+00 -7.88579913e-01 -8.79737809e-01 23 2.13993379e+00 9.61946588e-01 -1.09629199e+00 | 2.13993379e+00 9.61946588e-01 -1.09629199e+00 24 1.55251433e+00 7.97583363e-01 7.87502325e-01 | 1.55251433e+00 7.97583363e-01 7.87502325e-01 25 -1.70933609e+00 -9.70950038e-01 1.18852748e+00 | -1.70933609e+00 -9.70950038e-01 1.18852748e+00 26 -1.98311203e+00 -7.88579913e-01 -8.79737809e-01 | -1.98311203e+00 -7.88579913e-01 -8.79737809e-01 27 2.13993379e+00 9.61946588e-01 -1.09629199e+00 | 2.13993379e+00 9.61946588e-01 -1.09629199e+00 28 1.55251433e+00 7.97583363e-01 7.87502325e-01 | 1.55251433e+00 7.97583363e-01 7.87502325e-01 29 -1.70933609e+00 -9.70950038e-01 1.18852748e+00 | -1.70933609e+00 -9.70950038e-01 1.18852748e+00 30 -1.98311203e+00 -7.88579913e-01 -8.79737809e-01 | -1.98311203e+00 -7.88579913e-01 -8.79737809e-01 31 2.13993379e+00 9.61946588e-01 -1.09629199e+00 | 2.13993379e+00 9.61946588e-01 -1.09629199e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.841247002603736 2^p V(r_1,...,r_N) = -4.841247002603725 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 1.26129374e+00 8.93394282e-01 1.18159354e+00 | 1.26129374e+00 8.93394282e-01 1.18159354e+00 1 -2.36659278e+00 -1.88894255e+00 2.74685941e+00 | -2.36659278e+00 -1.88894255e+00 2.74685941e+00 2 -1.27171685e+00 1.75820778e+00 -1.99160809e+00 | -1.27171685e+00 1.75820778e+00 -1.99160809e+00 3 2.37701588e+00 -7.62659510e-01 -1.93684486e+00 | 2.37701588e+00 -7.62659510e-01 -1.93684486e+00 4 1.26129374e+00 8.93394282e-01 1.18159354e+00 | 1.26129374e+00 8.93394282e-01 1.18159354e+00 5 -2.36659278e+00 -1.88894255e+00 2.74685941e+00 | -2.36659278e+00 -1.88894255e+00 2.74685941e+00 6 -1.27171685e+00 1.75820778e+00 -1.99160809e+00 | -1.27171685e+00 1.75820778e+00 -1.99160809e+00 7 2.37701588e+00 -7.62659510e-01 -1.93684486e+00 | 2.37701588e+00 -7.62659510e-01 -1.93684486e+00 8 1.26129374e+00 8.93394282e-01 1.18159354e+00 | 1.26129374e+00 8.93394282e-01 1.18159354e+00 9 -2.36659278e+00 -1.88894255e+00 2.74685941e+00 | -2.36659278e+00 -1.88894255e+00 2.74685941e+00 10 -1.27171685e+00 1.75820778e+00 -1.99160809e+00 | -1.27171685e+00 1.75820778e+00 -1.99160809e+00 11 2.37701588e+00 -7.62659510e-01 -1.93684486e+00 | 2.37701588e+00 -7.62659510e-01 -1.93684486e+00 12 1.26129374e+00 8.93394282e-01 1.18159354e+00 | 1.26129374e+00 8.93394282e-01 1.18159354e+00 13 -2.36659278e+00 -1.88894255e+00 2.74685941e+00 | -2.36659278e+00 -1.88894255e+00 2.74685941e+00 14 -1.27171685e+00 1.75820778e+00 -1.99160809e+00 | -1.27171685e+00 1.75820778e+00 -1.99160809e+00 15 2.37701588e+00 -7.62659510e-01 -1.93684486e+00 | 2.37701588e+00 -7.62659510e-01 -1.93684486e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.707231734533234 2^p V(r_1,...,r_N) = -2.707231734533235 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 -3.59327248e-01 1.98181121e+00 1.30760211e+00 | -3.59327248e-01 1.98181121e+00 1.30760211e+00 1 1.64438690e+00 -1.57518169e+00 4.42592679e-02 | 1.64438690e+00 -1.57518169e+00 4.42592679e-02 2 -1.94428016e+00 1.28755282e+00 -9.69432844e-01 | -1.94428016e+00 1.28755282e+00 -9.69432844e-01 3 6.59220509e-01 -1.69418234e+00 -3.82428533e-01 | 6.59220509e-01 -1.69418234e+00 -3.82428533e-01 4 -3.59327248e-01 1.98181121e+00 1.30760211e+00 | -3.59327248e-01 1.98181121e+00 1.30760211e+00 5 1.64438690e+00 -1.57518169e+00 4.42592679e-02 | 1.64438690e+00 -1.57518169e+00 4.42592679e-02 6 -1.94428016e+00 1.28755282e+00 -9.69432844e-01 | -1.94428016e+00 1.28755282e+00 -9.69432844e-01 7 6.59220509e-01 -1.69418234e+00 -3.82428533e-01 | 6.59220509e-01 -1.69418234e+00 -3.82428533e-01 8 -3.59327248e-01 1.98181121e+00 1.30760211e+00 | -3.59327248e-01 1.98181121e+00 1.30760211e+00 9 1.64438690e+00 -1.57518169e+00 4.42592679e-02 | 1.64438690e+00 -1.57518169e+00 4.42592679e-02 10 -1.94428016e+00 1.28755282e+00 -9.69432844e-01 | -1.94428016e+00 1.28755282e+00 -9.69432844e-01 11 6.59220509e-01 -1.69418234e+00 -3.82428533e-01 | 6.59220509e-01 -1.69418234e+00 -3.82428533e-01 12 -3.59327248e-01 1.98181121e+00 1.30760211e+00 | -3.59327248e-01 1.98181121e+00 1.30760211e+00 13 1.64438690e+00 -1.57518169e+00 4.42592679e-02 | 1.64438690e+00 -1.57518169e+00 4.42592679e-02 14 -1.94428016e+00 1.28755282e+00 -9.69432844e-01 | -1.94428016e+00 1.28755282e+00 -9.69432844e-01 15 6.59220509e-01 -1.69418234e+00 -3.82428533e-01 | 6.59220509e-01 -1.69418234e+00 -3.82428533e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.370000991110118 2^p V(r_1,...,r_N) = -1.3700009911101174 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 1.39587680e-01 8.10310343e-01 8.40012137e-01 | 1.39587680e-01 8.10310343e-01 8.40012137e-01 1 8.36036823e-01 -5.17370924e-01 9.56935199e-01 | 8.36036823e-01 -5.17370924e-01 9.56935199e-01 2 1.97250253e+00 1.91577067e+00 -6.27569848e-01 | 1.97250253e+00 1.91577067e+00 -6.27569848e-01 3 -2.94812704e+00 -2.20871009e+00 -1.16937749e+00 | -2.94812704e+00 -2.20871009e+00 -1.16937749e+00 4 1.39587680e-01 8.10310343e-01 8.40012137e-01 | 1.39587680e-01 8.10310343e-01 8.40012137e-01 5 8.36036823e-01 -5.17370924e-01 9.56935199e-01 | 8.36036823e-01 -5.17370924e-01 9.56935199e-01 6 1.97250253e+00 1.91577067e+00 -6.27569848e-01 | 1.97250253e+00 1.91577067e+00 -6.27569848e-01 7 -2.94812704e+00 -2.20871009e+00 -1.16937749e+00 | -2.94812704e+00 -2.20871009e+00 -1.16937749e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.48767666979917085 2^p V(r_1,...,r_N) = -0.4876766697991723 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 6.98034695e-01 -4.69454220e-01 -5.35348121e-02 | 6.98034695e-01 -4.69454220e-01 -5.35348121e-02 1 -8.13312546e-01 1.44207166e+00 1.01613545e+00 | -8.13312546e-01 1.44207166e+00 1.01613545e+00 2 -5.18405158e-01 -5.18853269e-01 -9.20071673e-01 | -5.18405158e-01 -5.18853269e-01 -9.20071673e-01 3 6.33683010e-01 -4.53764174e-01 -4.25289678e-02 | 6.33683010e-01 -4.53764174e-01 -4.25289678e-02 4 6.98034695e-01 -4.69454220e-01 -5.35348121e-02 | 6.98034695e-01 -4.69454220e-01 -5.35348121e-02 5 -8.13312546e-01 1.44207166e+00 1.01613545e+00 | -8.13312546e-01 1.44207166e+00 1.01613545e+00 6 -5.18405158e-01 -5.18853269e-01 -9.20071673e-01 | -5.18405158e-01 -5.18853269e-01 -9.20071673e-01 7 6.33683010e-01 -4.53764174e-01 -4.25289678e-02 | 6.33683010e-01 -4.53764174e-01 -4.25289678e-02 8 6.98034695e-01 -4.69454220e-01 -5.35348121e-02 | 6.98034695e-01 -4.69454220e-01 -5.35348121e-02 9 -8.13312546e-01 1.44207166e+00 1.01613545e+00 | -8.13312546e-01 1.44207166e+00 1.01613545e+00 10 -5.18405158e-01 -5.18853269e-01 -9.20071673e-01 | -5.18405158e-01 -5.18853269e-01 -9.20071673e-01 11 6.33683010e-01 -4.53764174e-01 -4.25289678e-02 | 6.33683010e-01 -4.53764174e-01 -4.25289678e-02 12 6.98034695e-01 -4.69454220e-01 -5.35348121e-02 | 6.98034695e-01 -4.69454220e-01 -5.35348121e-02 13 -8.13312546e-01 1.44207166e+00 1.01613545e+00 | -8.13312546e-01 1.44207166e+00 1.01613545e+00 14 -5.18405158e-01 -5.18853269e-01 -9.20071673e-01 | -5.18405158e-01 -5.18853269e-01 -9.20071673e-01 15 6.33683010e-01 -4.53764174e-01 -4.25289678e-02 | 6.33683010e-01 -4.53764174e-01 -4.25289678e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.1829596226855528 2^p V(r_1,...,r_N) = -2.1829596226855537 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 1.27729656e+00 -9.85569133e-01 8.12852631e-01 | 1.27729656e+00 -9.85569133e-01 8.12852631e-01 1 -2.87162504e+00 6.72656471e-01 1.88012482e+00 | -2.87162504e+00 6.72656471e-01 1.88012482e+00 2 -1.35868354e+00 1.15947692e+00 -5.48413428e-01 | -1.35868354e+00 1.15947692e+00 -5.48413428e-01 3 2.95301201e+00 -8.46564255e-01 -2.14456403e+00 | 2.95301201e+00 -8.46564255e-01 -2.14456403e+00 4 1.27729656e+00 -9.85569133e-01 8.12852631e-01 | 1.27729656e+00 -9.85569133e-01 8.12852631e-01 5 -2.87162504e+00 6.72656471e-01 1.88012482e+00 | -2.87162504e+00 6.72656471e-01 1.88012482e+00 6 -1.35868354e+00 1.15947692e+00 -5.48413428e-01 | -1.35868354e+00 1.15947692e+00 -5.48413428e-01 7 2.95301201e+00 -8.46564255e-01 -2.14456403e+00 | 2.95301201e+00 -8.46564255e-01 -2.14456403e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.876300389344311 2^p V(r_1,...,r_N) = -0.8763003893443118 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 1.70366724e+00 9.04818615e-01 -1.10183343e+00 | 1.70366724e+00 9.04818615e-01 -1.10183343e+00 1 -1.39333895e+00 -1.61697258e+00 -1.54500515e+00 | -1.39333895e+00 -1.61697258e+00 -1.54500515e+00 2 -1.54683253e+00 1.28674625e+00 1.72105342e+00 | -1.54683253e+00 1.28674625e+00 1.72105342e+00 3 1.23650423e+00 -5.74592285e-01 9.25785164e-01 | 1.23650423e+00 -5.74592285e-01 9.25785164e-01 4 1.70366724e+00 9.04818615e-01 -1.10183343e+00 | 1.70366724e+00 9.04818615e-01 -1.10183343e+00 5 -1.39333895e+00 -1.61697258e+00 -1.54500515e+00 | -1.39333895e+00 -1.61697258e+00 -1.54500515e+00 6 -1.54683253e+00 1.28674625e+00 1.72105342e+00 | -1.54683253e+00 1.28674625e+00 1.72105342e+00 7 1.23650423e+00 -5.74592285e-01 9.25785164e-01 | 1.23650423e+00 -5.74592285e-01 9.25785164e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-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)) = 13.325665426788015 2^p V(r_1,...,r_N) = 13.325665426788042 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 1.07501995e-01 -4.35299379e-01 -5.46177626e+00 | 1.07501995e-01 -4.35299379e-01 -5.46177626e+00 1 -3.72026030e+00 1.14499293e-01 5.43237731e+00 | -3.72026030e+00 1.14499293e-01 5.43237731e+00 2 -4.62147541e-01 1.93035362e+00 2.81468302e-01 | -4.62147541e-01 1.93035362e+00 2.81468302e-01 3 4.07490585e+00 -1.60955354e+00 -2.52069356e-01 | 4.07490585e+00 -1.60955354e+00 -2.52069356e-01 4 1.07501995e-01 -4.35299379e-01 -5.46177626e+00 | 1.07501995e-01 -4.35299379e-01 -5.46177626e+00 5 -3.72026030e+00 1.14499293e-01 5.43237731e+00 | -3.72026030e+00 1.14499293e-01 5.43237731e+00 6 -4.62147541e-01 1.93035362e+00 2.81468302e-01 | -4.62147541e-01 1.93035362e+00 2.81468302e-01 7 4.07490585e+00 -1.60955354e+00 -2.52069356e-01 | 4.07490585e+00 -1.60955354e+00 -2.52069356e-01 8 1.07501995e-01 -4.35299379e-01 -5.46177626e+00 | 1.07501995e-01 -4.35299379e-01 -5.46177626e+00 9 -3.72026030e+00 1.14499293e-01 5.43237731e+00 | -3.72026030e+00 1.14499293e-01 5.43237731e+00 10 -4.62147541e-01 1.93035362e+00 2.81468302e-01 | -4.62147541e-01 1.93035362e+00 2.81468302e-01 11 4.07490585e+00 -1.60955354e+00 -2.52069356e-01 | 4.07490585e+00 -1.60955354e+00 -2.52069356e-01 12 1.07501995e-01 -4.35299379e-01 -5.46177626e+00 | 1.07501995e-01 -4.35299379e-01 -5.46177626e+00 13 -3.72026030e+00 1.14499293e-01 5.43237731e+00 | -3.72026030e+00 1.14499293e-01 5.43237731e+00 14 -4.62147541e-01 1.93035362e+00 2.81468302e-01 | -4.62147541e-01 1.93035362e+00 2.81468302e-01 15 4.07490585e+00 -1.60955354e+00 -2.52069356e-01 | 4.07490585e+00 -1.60955354e+00 -2.52069356e-01 16 1.07501995e-01 -4.35299379e-01 -5.46177626e+00 | 1.07501995e-01 -4.35299379e-01 -5.46177626e+00 17 -3.72026030e+00 1.14499293e-01 5.43237731e+00 | -3.72026030e+00 1.14499293e-01 5.43237731e+00 18 -4.62147541e-01 1.93035362e+00 2.81468302e-01 | -4.62147541e-01 1.93035362e+00 2.81468302e-01 19 4.07490585e+00 -1.60955354e+00 -2.52069356e-01 | 4.07490585e+00 -1.60955354e+00 -2.52069356e-01 20 1.07501995e-01 -4.35299379e-01 -5.46177626e+00 | 1.07501995e-01 -4.35299379e-01 -5.46177626e+00 21 -3.72026030e+00 1.14499293e-01 5.43237731e+00 | -3.72026030e+00 1.14499293e-01 5.43237731e+00 22 -4.62147541e-01 1.93035362e+00 2.81468302e-01 | -4.62147541e-01 1.93035362e+00 2.81468302e-01 23 4.07490585e+00 -1.60955354e+00 -2.52069356e-01 | 4.07490585e+00 -1.60955354e+00 -2.52069356e-01 24 1.07501995e-01 -4.35299379e-01 -5.46177626e+00 | 1.07501995e-01 -4.35299379e-01 -5.46177626e+00 25 -3.72026030e+00 1.14499293e-01 5.43237731e+00 | -3.72026030e+00 1.14499293e-01 5.43237731e+00 26 -4.62147541e-01 1.93035362e+00 2.81468302e-01 | -4.62147541e-01 1.93035362e+00 2.81468302e-01 27 4.07490585e+00 -1.60955354e+00 -2.52069356e-01 | 4.07490585e+00 -1.60955354e+00 -2.52069356e-01 28 1.07501995e-01 -4.35299379e-01 -5.46177626e+00 | 1.07501995e-01 -4.35299379e-01 -5.46177626e+00 29 -3.72026030e+00 1.14499293e-01 5.43237731e+00 | -3.72026030e+00 1.14499293e-01 5.43237731e+00 30 -4.62147541e-01 1.93035362e+00 2.81468302e-01 | -4.62147541e-01 1.93035362e+00 2.81468302e-01 31 4.07490585e+00 -1.60955354e+00 -2.52069356e-01 | 4.07490585e+00 -1.60955354e+00 -2.52069356e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.660805024915413 2^p V(r_1,...,r_N) = -1.6608050249153596 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 -4.93465709e+00 -2.51690826e+00 -1.90180042e+00 | -4.93465709e+00 -2.51690826e+00 -1.90180042e+00 1 4.89180697e+00 2.95675423e+00 -3.78702772e+00 | 4.89180697e+00 2.95675423e+00 -3.78702772e+00 2 -9.84987182e+00 1.04371416e+01 1.75521453e-01 | -9.84987182e+00 1.04371416e+01 1.75521453e-01 3 9.89272194e+00 -1.08769876e+01 5.51330669e+00 | 9.89272194e+00 -1.08769876e+01 5.51330669e+00 4 -4.93465709e+00 -2.51690826e+00 -1.90180042e+00 | -4.93465709e+00 -2.51690826e+00 -1.90180042e+00 5 4.89180697e+00 2.95675423e+00 -3.78702772e+00 | 4.89180697e+00 2.95675423e+00 -3.78702772e+00 6 -9.84987182e+00 1.04371416e+01 1.75521453e-01 | -9.84987182e+00 1.04371416e+01 1.75521453e-01 7 9.89272194e+00 -1.08769876e+01 5.51330669e+00 | 9.89272194e+00 -1.08769876e+01 5.51330669e+00 8 -4.93465709e+00 -2.51690826e+00 -1.90180042e+00 | -4.93465709e+00 -2.51690826e+00 -1.90180042e+00 9 4.89180697e+00 2.95675423e+00 -3.78702772e+00 | 4.89180697e+00 2.95675423e+00 -3.78702772e+00 10 -9.84987182e+00 1.04371416e+01 1.75521453e-01 | -9.84987182e+00 1.04371416e+01 1.75521453e-01 11 9.89272194e+00 -1.08769876e+01 5.51330669e+00 | 9.89272194e+00 -1.08769876e+01 5.51330669e+00 12 -4.93465709e+00 -2.51690826e+00 -1.90180042e+00 | -4.93465709e+00 -2.51690826e+00 -1.90180042e+00 13 4.89180697e+00 2.95675423e+00 -3.78702772e+00 | 4.89180697e+00 2.95675423e+00 -3.78702772e+00 14 -9.84987182e+00 1.04371416e+01 1.75521453e-01 | -9.84987182e+00 1.04371416e+01 1.75521453e-01 15 9.89272194e+00 -1.08769876e+01 5.51330669e+00 | 9.89272194e+00 -1.08769876e+01 5.51330669e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-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)) = 8.132279363624628 2^p V(r_1,...,r_N) = 8.132279363624658 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 -7.98659532e-01 -2.54187208e+00 -8.32575699e-01 | -7.98659532e-01 -2.54187208e+00 -8.32575699e-01 1 -1.10552539e+00 2.53485183e+00 5.27211321e-01 | -1.10552539e+00 2.53485183e+00 5.27211321e-01 2 1.20071928e+00 -2.13810006e+00 8.27339337e-01 | 1.20071928e+00 -2.13810006e+00 8.27339337e-01 3 7.03465646e-01 2.14512032e+00 -5.21974959e-01 | 7.03465646e-01 2.14512032e+00 -5.21974959e-01 4 -7.98659532e-01 -2.54187208e+00 -8.32575699e-01 | -7.98659532e-01 -2.54187208e+00 -8.32575699e-01 5 -1.10552539e+00 2.53485183e+00 5.27211321e-01 | -1.10552539e+00 2.53485183e+00 5.27211321e-01 6 1.20071928e+00 -2.13810006e+00 8.27339337e-01 | 1.20071928e+00 -2.13810006e+00 8.27339337e-01 7 7.03465646e-01 2.14512032e+00 -5.21974959e-01 | 7.03465646e-01 2.14512032e+00 -5.21974959e-01 8 -7.98659532e-01 -2.54187208e+00 -8.32575699e-01 | -7.98659532e-01 -2.54187208e+00 -8.32575699e-01 9 -1.10552539e+00 2.53485183e+00 5.27211321e-01 | -1.10552539e+00 2.53485183e+00 5.27211321e-01 10 1.20071928e+00 -2.13810006e+00 8.27339337e-01 | 1.20071928e+00 -2.13810006e+00 8.27339337e-01 11 7.03465646e-01 2.14512032e+00 -5.21974959e-01 | 7.03465646e-01 2.14512032e+00 -5.21974959e-01 12 -7.98659532e-01 -2.54187208e+00 -8.32575699e-01 | -7.98659532e-01 -2.54187208e+00 -8.32575699e-01 13 -1.10552539e+00 2.53485183e+00 5.27211321e-01 | -1.10552539e+00 2.53485183e+00 5.27211321e-01 14 1.20071928e+00 -2.13810006e+00 8.27339337e-01 | 1.20071928e+00 -2.13810006e+00 8.27339337e-01 15 7.03465646e-01 2.14512032e+00 -5.21974959e-01 | 7.03465646e-01 2.14512032e+00 -5.21974959e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-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)) = -0.2486325193340085 2^p V(r_1,...,r_N) = -0.24863251933400668 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 -6.19534036e+00 1.68937201e+00 1.28870177e+00 | -6.19534036e+00 1.68937201e+00 1.28870177e+00 1 2.99838249e+00 4.41122476e+00 -3.21667701e+00 | 2.99838249e+00 4.41122476e+00 -3.21667701e+00 2 -1.81913376e+00 1.49535892e+00 4.20587455e+00 | -1.81913376e+00 1.49535892e+00 4.20587455e+00 3 5.01609163e+00 -7.59595568e+00 -2.27789931e+00 | 5.01609163e+00 -7.59595568e+00 -2.27789931e+00 4 -6.19534036e+00 1.68937201e+00 1.28870177e+00 | -6.19534036e+00 1.68937201e+00 1.28870177e+00 5 2.99838249e+00 4.41122476e+00 -3.21667701e+00 | 2.99838249e+00 4.41122476e+00 -3.21667701e+00 6 -1.81913376e+00 1.49535892e+00 4.20587455e+00 | -1.81913376e+00 1.49535892e+00 4.20587455e+00 7 5.01609163e+00 -7.59595568e+00 -2.27789931e+00 | 5.01609163e+00 -7.59595568e+00 -2.27789931e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-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)) = 3.9101523946920613 2^p V(r_1,...,r_N) = 3.9101523946922097 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 -3.91857029e+00 -9.55125445e+00 -7.07788079e+00 | -3.91857029e+00 -9.55125445e+00 -7.07788079e+00 1 5.87756781e+00 7.94334534e+00 -4.36556204e+00 | 5.87756781e+00 7.94334534e+00 -4.36556204e+00 2 6.66087613e+00 -6.18514838e+00 5.64425270e+00 | 6.66087613e+00 -6.18514838e+00 5.64425270e+00 3 -8.61987365e+00 7.79305749e+00 5.79919013e+00 | -8.61987365e+00 7.79305749e+00 5.79919013e+00 4 -3.91857029e+00 -9.55125445e+00 -7.07788079e+00 | -3.91857029e+00 -9.55125445e+00 -7.07788079e+00 5 5.87756781e+00 7.94334534e+00 -4.36556204e+00 | 5.87756781e+00 7.94334534e+00 -4.36556204e+00 6 6.66087613e+00 -6.18514838e+00 5.64425270e+00 | 6.66087613e+00 -6.18514838e+00 5.64425270e+00 7 -8.61987365e+00 7.79305749e+00 5.79919013e+00 | -8.61987365e+00 7.79305749e+00 5.79919013e+00 8 -3.91857029e+00 -9.55125445e+00 -7.07788079e+00 | -3.91857029e+00 -9.55125445e+00 -7.07788079e+00 9 5.87756781e+00 7.94334534e+00 -4.36556204e+00 | 5.87756781e+00 7.94334534e+00 -4.36556204e+00 10 6.66087613e+00 -6.18514838e+00 5.64425270e+00 | 6.66087613e+00 -6.18514838e+00 5.64425270e+00 11 -8.61987365e+00 7.79305749e+00 5.79919013e+00 | -8.61987365e+00 7.79305749e+00 5.79919013e+00 12 -3.91857029e+00 -9.55125445e+00 -7.07788079e+00 | -3.91857029e+00 -9.55125445e+00 -7.07788079e+00 13 5.87756781e+00 7.94334534e+00 -4.36556204e+00 | 5.87756781e+00 7.94334534e+00 -4.36556204e+00 14 6.66087613e+00 -6.18514838e+00 5.64425270e+00 | 6.66087613e+00 -6.18514838e+00 5.64425270e+00 15 -8.61987365e+00 7.79305749e+00 5.79919013e+00 | -8.61987365e+00 7.79305749e+00 5.79919013e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-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)) = 1.3912342052126991 2^p V(r_1,...,r_N) = 1.391234205212703 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 -1.33096522e+00 -1.18388149e-01 -6.08713880e-01 | -1.33096522e+00 -1.18388149e-01 -6.08713880e-01 1 2.03959972e+00 5.26108542e+00 1.71423210e+00 | 2.03959972e+00 5.26108542e+00 1.71423210e+00 2 1.58491621e+00 -5.65604373e+00 -2.88172713e+00 | 1.58491621e+00 -5.65604373e+00 -2.88172713e+00 3 -2.29355070e+00 5.13346463e-01 1.77620891e+00 | -2.29355070e+00 5.13346463e-01 1.77620891e+00 4 -1.33096522e+00 -1.18388149e-01 -6.08713880e-01 | -1.33096522e+00 -1.18388149e-01 -6.08713880e-01 5 2.03959972e+00 5.26108542e+00 1.71423210e+00 | 2.03959972e+00 5.26108542e+00 1.71423210e+00 6 1.58491621e+00 -5.65604373e+00 -2.88172713e+00 | 1.58491621e+00 -5.65604373e+00 -2.88172713e+00 7 -2.29355070e+00 5.13346463e-01 1.77620891e+00 | -2.29355070e+00 5.13346463e-01 1.77620891e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-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)) = 3.0514118167323496 2^p V(r_1,...,r_N) = 3.0514118167323487 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 -2.10195970e+00 -2.12762758e+00 3.17640008e-01 | -2.10195970e+00 -2.12762758e+00 3.17640008e-01 1 2.32988953e+00 8.44765428e-01 2.95982521e-02 | 2.32988953e+00 8.44765428e-01 2.95982521e-02 2 1.06945396e+00 -2.51064293e-01 -1.09241850e+00 | 1.06945396e+00 -2.51064293e-01 -1.09241850e+00 3 -1.29738379e+00 1.53392645e+00 7.45180243e-01 | -1.29738379e+00 1.53392645e+00 7.45180243e-01 4 -2.10195970e+00 -2.12762758e+00 3.17640008e-01 | -2.10195970e+00 -2.12762758e+00 3.17640008e-01 5 2.32988953e+00 8.44765428e-01 2.95982521e-02 | 2.32988953e+00 8.44765428e-01 2.95982521e-02 6 1.06945396e+00 -2.51064293e-01 -1.09241850e+00 | 1.06945396e+00 -2.51064293e-01 -1.09241850e+00 7 -1.29738379e+00 1.53392645e+00 7.45180243e-01 | -1.29738379e+00 1.53392645e+00 7.45180243e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TTT (Configuration in file "config-P-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)) = 917.913824302273 2^p V(r_1,...,r_N) = 917.9138243022841 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 -1.51237291e+01 -3.61874293e+00 -1.47540772e+01 | -1.51237291e+01 -3.61874293e+00 -1.47540772e+01 1 2.21513371e+02 9.34515334e+01 -2.19139997e+02 | 2.21513371e+02 9.34515334e+01 -2.19139997e+02 2 4.83977191e+01 -2.37966905e+02 6.43821302e+01 | 4.83977191e+01 -2.37966905e+02 6.43821302e+01 3 -2.54787361e+02 1.48134115e+02 1.69511944e+02 | -2.54787361e+02 1.48134115e+02 1.69511944e+02 4 -1.51237291e+01 -3.61874293e+00 -1.47540772e+01 | -1.51237291e+01 -3.61874293e+00 -1.47540772e+01 5 2.21513371e+02 9.34515334e+01 -2.19139997e+02 | 2.21513371e+02 9.34515334e+01 -2.19139997e+02 6 4.83977191e+01 -2.37966905e+02 6.43821302e+01 | 4.83977191e+01 -2.37966905e+02 6.43821302e+01 7 -2.54787361e+02 1.48134115e+02 1.69511944e+02 | -2.54787361e+02 1.48134115e+02 1.69511944e+02 8 -1.51237291e+01 -3.61874293e+00 -1.47540772e+01 | -1.51237291e+01 -3.61874293e+00 -1.47540772e+01 9 2.21513371e+02 9.34515334e+01 -2.19139997e+02 | 2.21513371e+02 9.34515334e+01 -2.19139997e+02 10 4.83977191e+01 -2.37966905e+02 6.43821302e+01 | 4.83977191e+01 -2.37966905e+02 6.43821302e+01 11 -2.54787361e+02 1.48134115e+02 1.69511944e+02 | -2.54787361e+02 1.48134115e+02 1.69511944e+02 12 -1.51237291e+01 -3.61874293e+00 -1.47540772e+01 | -1.51237291e+01 -3.61874293e+00 -1.47540772e+01 13 2.21513371e+02 9.34515334e+01 -2.19139997e+02 | 2.21513371e+02 9.34515334e+01 -2.19139997e+02 14 4.83977191e+01 -2.37966905e+02 6.43821302e+01 | 4.83977191e+01 -2.37966905e+02 6.43821302e+01 15 -2.54787361e+02 1.48134115e+02 1.69511944e+02 | -2.54787361e+02 1.48134115e+02 1.69511944e+02 16 -1.51237291e+01 -3.61874293e+00 -1.47540772e+01 | -1.51237291e+01 -3.61874293e+00 -1.47540772e+01 17 2.21513371e+02 9.34515334e+01 -2.19139997e+02 | 2.21513371e+02 9.34515334e+01 -2.19139997e+02 18 4.83977191e+01 -2.37966905e+02 6.43821302e+01 | 4.83977191e+01 -2.37966905e+02 6.43821302e+01 19 -2.54787361e+02 1.48134115e+02 1.69511944e+02 | -2.54787361e+02 1.48134115e+02 1.69511944e+02 20 -1.51237291e+01 -3.61874293e+00 -1.47540772e+01 | -1.51237291e+01 -3.61874293e+00 -1.47540772e+01 21 2.21513371e+02 9.34515334e+01 -2.19139997e+02 | 2.21513371e+02 9.34515334e+01 -2.19139997e+02 22 4.83977191e+01 -2.37966905e+02 6.43821302e+01 | 4.83977191e+01 -2.37966905e+02 6.43821302e+01 23 -2.54787361e+02 1.48134115e+02 1.69511944e+02 | -2.54787361e+02 1.48134115e+02 1.69511944e+02 24 -1.51237291e+01 -3.61874293e+00 -1.47540772e+01 | -1.51237291e+01 -3.61874293e+00 -1.47540772e+01 25 2.21513371e+02 9.34515334e+01 -2.19139997e+02 | 2.21513371e+02 9.34515334e+01 -2.19139997e+02 26 4.83977191e+01 -2.37966905e+02 6.43821302e+01 | 4.83977191e+01 -2.37966905e+02 6.43821302e+01 27 -2.54787361e+02 1.48134115e+02 1.69511944e+02 | -2.54787361e+02 1.48134115e+02 1.69511944e+02 28 -1.51237291e+01 -3.61874293e+00 -1.47540772e+01 | -1.51237291e+01 -3.61874293e+00 -1.47540772e+01 29 2.21513371e+02 9.34515334e+01 -2.19139997e+02 | 2.21513371e+02 9.34515334e+01 -2.19139997e+02 30 4.83977191e+01 -2.37966905e+02 6.43821302e+01 | 4.83977191e+01 -2.37966905e+02 6.43821302e+01 31 -2.54787361e+02 1.48134115e+02 1.69511944e+02 | -2.54787361e+02 1.48134115e+02 1.69511944e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TTF (Configuration in file "config-P-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)) = 60.97168835451738 2^p V(r_1,...,r_N) = 60.97168835451742 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 -7.33493034e+00 6.50394869e+00 -9.99062509e+00 | -7.33493034e+00 6.50394869e+00 -9.99062509e+00 1 8.92834596e+00 -8.10769907e+00 -1.27793055e+01 | 8.92834596e+00 -8.10769907e+00 -1.27793055e+01 2 1.34779970e+01 1.21255024e+01 1.05031307e+01 | 1.34779970e+01 1.21255024e+01 1.05031307e+01 3 -1.50714126e+01 -1.05217520e+01 1.22667999e+01 | -1.50714126e+01 -1.05217520e+01 1.22667999e+01 4 -7.33493034e+00 6.50394869e+00 -9.99062509e+00 | -7.33493034e+00 6.50394869e+00 -9.99062509e+00 5 8.92834596e+00 -8.10769907e+00 -1.27793055e+01 | 8.92834596e+00 -8.10769907e+00 -1.27793055e+01 6 1.34779970e+01 1.21255024e+01 1.05031307e+01 | 1.34779970e+01 1.21255024e+01 1.05031307e+01 7 -1.50714126e+01 -1.05217520e+01 1.22667999e+01 | -1.50714126e+01 -1.05217520e+01 1.22667999e+01 8 -7.33493034e+00 6.50394869e+00 -9.99062509e+00 | -7.33493034e+00 6.50394869e+00 -9.99062509e+00 9 8.92834596e+00 -8.10769907e+00 -1.27793055e+01 | 8.92834596e+00 -8.10769907e+00 -1.27793055e+01 10 1.34779970e+01 1.21255024e+01 1.05031307e+01 | 1.34779970e+01 1.21255024e+01 1.05031307e+01 11 -1.50714126e+01 -1.05217520e+01 1.22667999e+01 | -1.50714126e+01 -1.05217520e+01 1.22667999e+01 12 -7.33493034e+00 6.50394869e+00 -9.99062509e+00 | -7.33493034e+00 6.50394869e+00 -9.99062509e+00 13 8.92834596e+00 -8.10769907e+00 -1.27793055e+01 | 8.92834596e+00 -8.10769907e+00 -1.27793055e+01 14 1.34779970e+01 1.21255024e+01 1.05031307e+01 | 1.34779970e+01 1.21255024e+01 1.05031307e+01 15 -1.50714126e+01 -1.05217520e+01 1.22667999e+01 | -1.50714126e+01 -1.05217520e+01 1.22667999e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TFT (Configuration in file "config-P-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)) = 77.89113638038255 2^p V(r_1,...,r_N) = 77.89113638038259 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 8.89744348e+00 -1.03993218e+01 1.34876283e+00 | 8.89744348e+00 -1.03993218e+01 1.34876283e+00 1 -1.50593910e+01 1.08979264e+01 -4.51868767e+00 | -1.50593910e+01 1.08979264e+01 -4.51868767e+00 2 -7.57446923e+00 -9.72315048e+00 -2.55687567e+00 | -7.57446923e+00 -9.72315048e+00 -2.55687567e+00 3 1.37364167e+01 9.22454582e+00 5.72680050e+00 | 1.37364167e+01 9.22454582e+00 5.72680050e+00 4 8.89744348e+00 -1.03993218e+01 1.34876283e+00 | 8.89744348e+00 -1.03993218e+01 1.34876283e+00 5 -1.50593910e+01 1.08979264e+01 -4.51868767e+00 | -1.50593910e+01 1.08979264e+01 -4.51868767e+00 6 -7.57446923e+00 -9.72315048e+00 -2.55687567e+00 | -7.57446923e+00 -9.72315048e+00 -2.55687567e+00 7 1.37364167e+01 9.22454582e+00 5.72680050e+00 | 1.37364167e+01 9.22454582e+00 5.72680050e+00 8 8.89744348e+00 -1.03993218e+01 1.34876283e+00 | 8.89744348e+00 -1.03993218e+01 1.34876283e+00 9 -1.50593910e+01 1.08979264e+01 -4.51868767e+00 | -1.50593910e+01 1.08979264e+01 -4.51868767e+00 10 -7.57446923e+00 -9.72315048e+00 -2.55687567e+00 | -7.57446923e+00 -9.72315048e+00 -2.55687567e+00 11 1.37364167e+01 9.22454582e+00 5.72680050e+00 | 1.37364167e+01 9.22454582e+00 5.72680050e+00 12 8.89744348e+00 -1.03993218e+01 1.34876283e+00 | 8.89744348e+00 -1.03993218e+01 1.34876283e+00 13 -1.50593910e+01 1.08979264e+01 -4.51868767e+00 | -1.50593910e+01 1.08979264e+01 -4.51868767e+00 14 -7.57446923e+00 -9.72315048e+00 -2.55687567e+00 | -7.57446923e+00 -9.72315048e+00 -2.55687567e+00 15 1.37364167e+01 9.22454582e+00 5.72680050e+00 | 1.37364167e+01 9.22454582e+00 5.72680050e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = TFF (Configuration in file "config-P-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.129511272092682 2^p V(r_1,...,r_N) = 5.129511272092683 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 -4.11350413e+00 -5.18364792e+00 -6.21426204e+00 | -4.11350413e+00 -5.18364792e+00 -6.21426204e+00 1 2.40334404e+00 4.30512193e+00 -2.78843252e+00 | 2.40334404e+00 4.30512193e+00 -2.78843252e+00 2 2.93750255e+00 -4.94902519e+00 5.20477485e+00 | 2.93750255e+00 -4.94902519e+00 5.20477485e+00 3 -1.22734245e+00 5.82755118e+00 3.79791970e+00 | -1.22734245e+00 5.82755118e+00 3.79791970e+00 4 -4.11350413e+00 -5.18364792e+00 -6.21426204e+00 | -4.11350413e+00 -5.18364792e+00 -6.21426204e+00 5 2.40334404e+00 4.30512193e+00 -2.78843252e+00 | 2.40334404e+00 4.30512193e+00 -2.78843252e+00 6 2.93750255e+00 -4.94902519e+00 5.20477485e+00 | 2.93750255e+00 -4.94902519e+00 5.20477485e+00 7 -1.22734245e+00 5.82755118e+00 3.79791970e+00 | -1.22734245e+00 5.82755118e+00 3.79791970e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = FTT (Configuration in file "config-P-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)) = 84.20479870870467 2^p V(r_1,...,r_N) = 84.2047987087047 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 -1.94673265e+01 -7.69149659e+00 -5.49777284e+00 | -1.94673265e+01 -7.69149659e+00 -5.49777284e+00 1 2.36440038e+01 1.33796970e+01 -2.23538911e+00 | 2.36440038e+01 1.33796970e+01 -2.23538911e+00 2 5.05988190e+01 4.79811397e+01 1.21716754e+01 | 5.05988190e+01 4.79811397e+01 1.21716754e+01 3 -5.47754964e+01 -5.36693401e+01 -4.43851350e+00 | -5.47754964e+01 -5.36693401e+01 -4.43851350e+00 4 -1.94673265e+01 -7.69149659e+00 -5.49777284e+00 | -1.94673265e+01 -7.69149659e+00 -5.49777284e+00 5 2.36440038e+01 1.33796970e+01 -2.23538911e+00 | 2.36440038e+01 1.33796970e+01 -2.23538911e+00 6 5.05988190e+01 4.79811397e+01 1.21716754e+01 | 5.05988190e+01 4.79811397e+01 1.21716754e+01 7 -5.47754964e+01 -5.36693401e+01 -4.43851350e+00 | -5.47754964e+01 -5.36693401e+01 -4.43851350e+00 8 -1.94673265e+01 -7.69149659e+00 -5.49777284e+00 | -1.94673265e+01 -7.69149659e+00 -5.49777284e+00 9 2.36440038e+01 1.33796970e+01 -2.23538911e+00 | 2.36440038e+01 1.33796970e+01 -2.23538911e+00 10 5.05988190e+01 4.79811397e+01 1.21716754e+01 | 5.05988190e+01 4.79811397e+01 1.21716754e+01 11 -5.47754964e+01 -5.36693401e+01 -4.43851350e+00 | -5.47754964e+01 -5.36693401e+01 -4.43851350e+00 12 -1.94673265e+01 -7.69149659e+00 -5.49777284e+00 | -1.94673265e+01 -7.69149659e+00 -5.49777284e+00 13 2.36440038e+01 1.33796970e+01 -2.23538911e+00 | 2.36440038e+01 1.33796970e+01 -2.23538911e+00 14 5.05988190e+01 4.79811397e+01 1.21716754e+01 | 5.05988190e+01 4.79811397e+01 1.21716754e+01 15 -5.47754964e+01 -5.36693401e+01 -4.43851350e+00 | -5.47754964e+01 -5.36693401e+01 -4.43851350e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = FTF (Configuration in file "config-P-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)) = 27.612964273555704 2^p V(r_1,...,r_N) = 27.61296427355568 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 -1.05901985e+01 -1.86092729e+01 -2.70491243e+01 | -1.05901985e+01 -1.86092729e+01 -2.70491243e+01 1 1.23170317e+01 7.24298623e+00 -9.39802523e+00 | 1.23170317e+01 7.24298623e+00 -9.39802523e+00 2 7.24190739e+00 -5.15581249e+00 5.03658529e+00 | 7.24190739e+00 -5.15581249e+00 5.03658529e+00 3 -8.96874059e+00 1.65220992e+01 3.14105643e+01 | -8.96874059e+00 1.65220992e+01 3.14105643e+01 4 -1.05901985e+01 -1.86092729e+01 -2.70491243e+01 | -1.05901985e+01 -1.86092729e+01 -2.70491243e+01 5 1.23170317e+01 7.24298623e+00 -9.39802523e+00 | 1.23170317e+01 7.24298623e+00 -9.39802523e+00 6 7.24190739e+00 -5.15581249e+00 5.03658529e+00 | 7.24190739e+00 -5.15581249e+00 5.03658529e+00 7 -8.96874059e+00 1.65220992e+01 3.14105643e+01 | -8.96874059e+00 1.65220992e+01 3.14105643e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = P, PBC = FFT (Configuration in file "config-P-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)) = 11.918904201814563 2^p V(r_1,...,r_N) = 11.918904201814561 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 -5.30854497e+00 -4.42363776e+00 -1.40735609e+00 | -5.30854497e+00 -4.42363776e+00 -1.40735609e+00 1 9.16778256e+00 7.79590968e+00 -6.89957566e+00 | 9.16778256e+00 7.79590968e+00 -6.89957566e+00 2 3.59484582e+00 -6.35290541e+00 3.87448834e+00 | 3.59484582e+00 -6.35290541e+00 3.87448834e+00 3 -7.45408341e+00 2.98063349e+00 4.43244341e+00 | -7.45408341e+00 2.98063349e+00 4.43244341e+00 4 -5.30854497e+00 -4.42363776e+00 -1.40735609e+00 | -5.30854497e+00 -4.42363776e+00 -1.40735609e+00 5 9.16778256e+00 7.79590968e+00 -6.89957566e+00 | 9.16778256e+00 7.79590968e+00 -6.89957566e+00 6 3.59484582e+00 -6.35290541e+00 3.87448834e+00 | 3.59484582e+00 -6.35290541e+00 3.87448834e+00 7 -7.45408341e+00 2.98063349e+00 4.43244341e+00 | -7.45408341e+00 2.98063349e+00 4.43244341e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O P, PBC = TTT (Configuration in file "config-CHOP-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)) = -32.01966289309885 2^p V(r_1,...,r_N) = -32.01966289309982 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 4.53115133e+00 -1.07543181e+00 -2.42856271e+00 | 4.53115133e+00 -1.07543181e+00 -2.42856271e+00 1 1.21599804e-01 2.48012497e-01 9.97471610e-01 | 1.21599804e-01 2.48012497e-01 9.97471610e-01 2 -6.98811193e+00 -1.02910140e+01 -1.51317545e-01 | -6.98811193e+00 -1.02910140e+01 -1.51317545e-01 3 2.33536079e+00 1.11184333e+01 1.58240865e+00 | 2.33536079e+00 1.11184333e+01 1.58240865e+00 4 4.53115133e+00 -1.07543181e+00 -2.42856271e+00 | 4.53115133e+00 -1.07543181e+00 -2.42856271e+00 5 1.21599804e-01 2.48012497e-01 9.97471610e-01 | 1.21599804e-01 2.48012497e-01 9.97471610e-01 6 -6.98811193e+00 -1.02910140e+01 -1.51317545e-01 | -6.98811193e+00 -1.02910140e+01 -1.51317545e-01 7 2.33536079e+00 1.11184333e+01 1.58240865e+00 | 2.33536079e+00 1.11184333e+01 1.58240865e+00 8 4.53115133e+00 -1.07543181e+00 -2.42856271e+00 | 4.53115133e+00 -1.07543181e+00 -2.42856271e+00 9 1.21599804e-01 2.48012497e-01 9.97471610e-01 | 1.21599804e-01 2.48012497e-01 9.97471610e-01 10 -6.98811193e+00 -1.02910140e+01 -1.51317545e-01 | -6.98811193e+00 -1.02910140e+01 -1.51317545e-01 11 2.33536079e+00 1.11184333e+01 1.58240865e+00 | 2.33536079e+00 1.11184333e+01 1.58240865e+00 12 4.53115133e+00 -1.07543181e+00 -2.42856271e+00 | 4.53115133e+00 -1.07543181e+00 -2.42856271e+00 13 1.21599804e-01 2.48012497e-01 9.97471610e-01 | 1.21599804e-01 2.48012497e-01 9.97471610e-01 14 -6.98811193e+00 -1.02910140e+01 -1.51317545e-01 | -6.98811193e+00 -1.02910140e+01 -1.51317545e-01 15 2.33536079e+00 1.11184333e+01 1.58240865e+00 | 2.33536079e+00 1.11184333e+01 1.58240865e+00 16 4.53115133e+00 -1.07543181e+00 -2.42856271e+00 | 4.53115133e+00 -1.07543181e+00 -2.42856271e+00 17 1.21599804e-01 2.48012497e-01 9.97471610e-01 | 1.21599804e-01 2.48012497e-01 9.97471610e-01 18 -6.98811193e+00 -1.02910140e+01 -1.51317545e-01 | -6.98811193e+00 -1.02910140e+01 -1.51317545e-01 19 2.33536079e+00 1.11184333e+01 1.58240865e+00 | 2.33536079e+00 1.11184333e+01 1.58240865e+00 20 4.53115133e+00 -1.07543181e+00 -2.42856271e+00 | 4.53115133e+00 -1.07543181e+00 -2.42856271e+00 21 1.21599804e-01 2.48012497e-01 9.97471610e-01 | 1.21599804e-01 2.48012497e-01 9.97471610e-01 22 -6.98811193e+00 -1.02910140e+01 -1.51317545e-01 | -6.98811193e+00 -1.02910140e+01 -1.51317545e-01 23 2.33536079e+00 1.11184333e+01 1.58240865e+00 | 2.33536079e+00 1.11184333e+01 1.58240865e+00 24 4.53115133e+00 -1.07543181e+00 -2.42856271e+00 | 4.53115133e+00 -1.07543181e+00 -2.42856271e+00 25 1.21599804e-01 2.48012497e-01 9.97471610e-01 | 1.21599804e-01 2.48012497e-01 9.97471610e-01 26 -6.98811193e+00 -1.02910140e+01 -1.51317545e-01 | -6.98811193e+00 -1.02910140e+01 -1.51317545e-01 27 2.33536079e+00 1.11184333e+01 1.58240865e+00 | 2.33536079e+00 1.11184333e+01 1.58240865e+00 28 4.53115133e+00 -1.07543181e+00 -2.42856271e+00 | 4.53115133e+00 -1.07543181e+00 -2.42856271e+00 29 1.21599804e-01 2.48012497e-01 9.97471610e-01 | 1.21599804e-01 2.48012497e-01 9.97471610e-01 30 -6.98811193e+00 -1.02910140e+01 -1.51317545e-01 | -6.98811193e+00 -1.02910140e+01 -1.51317545e-01 31 2.33536079e+00 1.11184333e+01 1.58240865e+00 | 2.33536079e+00 1.11184333e+01 1.58240865e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O P, PBC = TTF (Configuration in file "config-CHOP-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)) = -10.19251997392866 2^p V(r_1,...,r_N) = -10.192519973928745 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 -1.05173113e+00 -5.16478762e+00 3.25551019e+00 | -1.05173113e+00 -5.16478762e+00 3.25551019e+00 1 5.67557235e-01 5.46899139e-01 -5.35287163e-01 | 5.67557235e-01 5.46899139e-01 -5.35287163e-01 2 1.22975340e+01 1.69661245e+01 5.40282519e+00 | 1.22975340e+01 1.69661245e+01 5.40282519e+00 3 -1.18133601e+01 -1.23482360e+01 -8.12304821e+00 | -1.18133601e+01 -1.23482360e+01 -8.12304821e+00 4 -1.05173113e+00 -5.16478762e+00 3.25551019e+00 | -1.05173113e+00 -5.16478762e+00 3.25551019e+00 5 5.67557235e-01 5.46899139e-01 -5.35287163e-01 | 5.67557235e-01 5.46899139e-01 -5.35287163e-01 6 1.22975340e+01 1.69661245e+01 5.40282519e+00 | 1.22975340e+01 1.69661245e+01 5.40282519e+00 7 -1.18133601e+01 -1.23482360e+01 -8.12304821e+00 | -1.18133601e+01 -1.23482360e+01 -8.12304821e+00 8 -1.05173113e+00 -5.16478762e+00 3.25551019e+00 | -1.05173113e+00 -5.16478762e+00 3.25551019e+00 9 5.67557235e-01 5.46899139e-01 -5.35287163e-01 | 5.67557235e-01 5.46899139e-01 -5.35287163e-01 10 1.22975340e+01 1.69661245e+01 5.40282519e+00 | 1.22975340e+01 1.69661245e+01 5.40282519e+00 11 -1.18133601e+01 -1.23482360e+01 -8.12304821e+00 | -1.18133601e+01 -1.23482360e+01 -8.12304821e+00 12 -1.05173113e+00 -5.16478762e+00 3.25551019e+00 | -1.05173113e+00 -5.16478762e+00 3.25551019e+00 13 5.67557235e-01 5.46899139e-01 -5.35287163e-01 | 5.67557235e-01 5.46899139e-01 -5.35287163e-01 14 1.22975340e+01 1.69661245e+01 5.40282519e+00 | 1.22975340e+01 1.69661245e+01 5.40282519e+00 15 -1.18133601e+01 -1.23482360e+01 -8.12304821e+00 | -1.18133601e+01 -1.23482360e+01 -8.12304821e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O P, PBC = TFT (Configuration in file "config-CHOP-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)) = -17.278552034993112 2^p V(r_1,...,r_N) = -17.278552034993137 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 -4.88869124e+00 -8.99523427e+00 1.56568156e+00 | -4.88869124e+00 -8.99523427e+00 1.56568156e+00 1 3.20152006e+00 1.17598887e+01 -3.19034146e+00 | 3.20152006e+00 1.17598887e+01 -3.19034146e+00 2 1.53725855e-01 -7.65216912e-01 -2.97439258e-01 | 1.53725855e-01 -7.65216912e-01 -2.97439258e-01 3 1.53344532e+00 -1.99943747e+00 1.92209916e+00 | 1.53344532e+00 -1.99943747e+00 1.92209916e+00 4 -4.88869124e+00 -8.99523427e+00 1.56568156e+00 | -4.88869124e+00 -8.99523427e+00 1.56568156e+00 5 3.20152006e+00 1.17598887e+01 -3.19034146e+00 | 3.20152006e+00 1.17598887e+01 -3.19034146e+00 6 1.53725855e-01 -7.65216912e-01 -2.97439258e-01 | 1.53725855e-01 -7.65216912e-01 -2.97439258e-01 7 1.53344532e+00 -1.99943747e+00 1.92209916e+00 | 1.53344532e+00 -1.99943747e+00 1.92209916e+00 8 -4.88869124e+00 -8.99523427e+00 1.56568156e+00 | -4.88869124e+00 -8.99523427e+00 1.56568156e+00 9 3.20152006e+00 1.17598887e+01 -3.19034146e+00 | 3.20152006e+00 1.17598887e+01 -3.19034146e+00 10 1.53725855e-01 -7.65216912e-01 -2.97439258e-01 | 1.53725855e-01 -7.65216912e-01 -2.97439258e-01 11 1.53344532e+00 -1.99943747e+00 1.92209916e+00 | 1.53344532e+00 -1.99943747e+00 1.92209916e+00 12 -4.88869124e+00 -8.99523427e+00 1.56568156e+00 | -4.88869124e+00 -8.99523427e+00 1.56568156e+00 13 3.20152006e+00 1.17598887e+01 -3.19034146e+00 | 3.20152006e+00 1.17598887e+01 -3.19034146e+00 14 1.53725855e-01 -7.65216912e-01 -2.97439258e-01 | 1.53725855e-01 -7.65216912e-01 -2.97439258e-01 15 1.53344532e+00 -1.99943747e+00 1.92209916e+00 | 1.53344532e+00 -1.99943747e+00 1.92209916e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O P, PBC = TFF (Configuration in file "config-CHOP-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)) = -2.886039884210615 2^p V(r_1,...,r_N) = -2.883250686673933 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 4.35961537e-01 -2.03570004e+00 -4.05359153e-01 | 4.40193268e-01 -2.04207865e+00 -3.99070286e-01 ERR 1 1.99072243e-01 1.00979344e+00 -6.59164791e-01 | 1.91619220e-01 1.01776550e+00 -6.59658087e-01 ERR 2 -2.21803698e+01 -2.69372972e+01 -9.10670930e-01 | -2.21771745e+01 -2.69372492e+01 -9.14813790e-01 ERR 3 2.15453360e+01 2.79632038e+01 1.97519487e+00 | 2.15453620e+01 2.79615623e+01 1.97354216e+00 ERR 4 4.35961537e-01 -2.03570004e+00 -4.05359153e-01 | 4.40193268e-01 -2.04207865e+00 -3.99070286e-01 ERR 5 1.99072243e-01 1.00979344e+00 -6.59164791e-01 | 1.91619220e-01 1.01776550e+00 -6.59658087e-01 ERR 6 -2.21803698e+01 -2.69372972e+01 -9.10670930e-01 | -2.21771745e+01 -2.69372492e+01 -9.14813790e-01 ERR 7 2.15453360e+01 2.79632038e+01 1.97519487e+00 | 2.15453620e+01 2.79615623e+01 1.97354216e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O P, PBC = FTT (Configuration in file "config-CHOP-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)) = -19.95023185088887 2^p V(r_1,...,r_N) = -19.903490877996553 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 -2.35035975e-01 1.82735479e+00 9.70337373e-02 | -3.47935191e-01 1.84206698e+00 2.03529825e-01 ERR 1 1.19018628e+01 5.37189229e+00 -6.92844516e+00 | 1.19094757e+01 5.37066851e+00 -6.92743725e+00 ERR 2 5.96292306e-01 -2.81513907e+00 2.07953946e+00 | 6.83326556e-01 -2.81682451e+00 1.96825463e+00 ERR 3 -1.22631191e+01 -4.38410801e+00 4.75187197e+00 | -1.22448670e+01 -4.39591099e+00 4.75565279e+00 ERR 4 -2.35035975e-01 1.82735479e+00 9.70337373e-02 | -3.47935191e-01 1.84206698e+00 2.03529825e-01 ERR 5 1.19018628e+01 5.37189229e+00 -6.92844516e+00 | 1.19094757e+01 5.37066851e+00 -6.92743725e+00 ERR 6 5.96292306e-01 -2.81513907e+00 2.07953946e+00 | 6.83326556e-01 -2.81682451e+00 1.96825463e+00 ERR 7 -1.22631191e+01 -4.38410801e+00 4.75187197e+00 | -1.22448670e+01 -4.39591099e+00 4.75565279e+00 ERR 8 -2.35035975e-01 1.82735479e+00 9.70337373e-02 | -3.47935191e-01 1.84206698e+00 2.03529825e-01 ERR 9 1.19018628e+01 5.37189229e+00 -6.92844516e+00 | 1.19094757e+01 5.37066851e+00 -6.92743725e+00 ERR 10 5.96292306e-01 -2.81513907e+00 2.07953946e+00 | 6.83326556e-01 -2.81682451e+00 1.96825463e+00 ERR 11 -1.22631191e+01 -4.38410801e+00 4.75187197e+00 | -1.22448670e+01 -4.39591099e+00 4.75565279e+00 ERR 12 -2.35035975e-01 1.82735479e+00 9.70337373e-02 | -3.47935191e-01 1.84206698e+00 2.03529825e-01 ERR 13 1.19018628e+01 5.37189229e+00 -6.92844516e+00 | 1.19094757e+01 5.37066851e+00 -6.92743725e+00 ERR 14 5.96292306e-01 -2.81513907e+00 2.07953946e+00 | 6.83326556e-01 -2.81682451e+00 1.96825463e+00 ERR 15 -1.22631191e+01 -4.38410801e+00 4.75187197e+00 | -1.22448670e+01 -4.39591099e+00 4.75565279e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O P, PBC = FTF (Configuration in file "config-CHOP-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -10.384698252660012 2^p V(r_1,...,r_N) = -10.364652814183888 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 4.34350813e+00 -1.11361305e+00 -2.51802974e+00 | 4.35933098e+00 -1.11372925e+00 -2.51599666e+00 ERR 1 -1.48582593e+00 -1.01322510e+00 3.44650112e-01 | -1.50324877e+00 -9.77982145e-01 2.89048423e-01 ERR 2 -8.12241424e+00 4.08924718e+00 -3.24720459e+00 | -8.12518229e+00 4.05356459e+00 -3.18966757e+00 ERR 3 5.26473205e+00 -1.96240903e+00 5.42058422e+00 | 5.26910009e+00 -1.96185319e+00 5.41661581e+00 ERR 4 4.34350813e+00 -1.11361305e+00 -2.51802974e+00 | 4.35933098e+00 -1.11372925e+00 -2.51599666e+00 ERR 5 -1.48582593e+00 -1.01322510e+00 3.44650112e-01 | -1.50324877e+00 -9.77982145e-01 2.89048423e-01 ERR 6 -8.12241424e+00 4.08924718e+00 -3.24720459e+00 | -8.12518229e+00 4.05356459e+00 -3.18966757e+00 ERR 7 5.26473205e+00 -1.96240903e+00 5.42058422e+00 | 5.26910009e+00 -1.96185319e+00 5.41661581e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H O P, PBC = FFT (Configuration in file "config-CHOP-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)) = -10.862143925706794 2^p V(r_1,...,r_N) = -10.862143925706798 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 -8.90109390e+00 7.20901270e+00 -3.80915918e+00 | -8.90109390e+00 7.20901270e+00 -3.80915918e+00 1 -3.07281678e+00 1.85359654e+00 2.43657906e+00 | -3.07281678e+00 1.85359654e+00 2.43657906e+00 2 6.64373833e+00 -5.60297234e-01 3.27659545e+00 | 6.64373833e+00 -5.60297234e-01 3.27659545e+00 3 5.33017234e+00 -8.50231200e+00 -1.90401533e+00 | 5.33017234e+00 -8.50231200e+00 -1.90401533e+00 4 -8.90109390e+00 7.20901270e+00 -3.80915918e+00 | -8.90109390e+00 7.20901270e+00 -3.80915918e+00 5 -3.07281678e+00 1.85359654e+00 2.43657906e+00 | -3.07281678e+00 1.85359654e+00 2.43657906e+00 6 6.64373833e+00 -5.60297234e-01 3.27659545e+00 | 6.64373833e+00 -5.60297234e-01 3.27659545e+00 7 5.33017234e+00 -8.50231200e+00 -1.90401533e+00 | 5.33017234e+00 -8.50231200e+00 -1.90401533e+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: F Comment: Periodic boundary conditions were NOT supported correctly for at least one configuration that the model was able to compute. This is an error in the implementation of the model.