Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-08-01 17:52:27) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ADP_XuWangQian_2022_NiRh__SM_306597220004_000 Supported species : Ni Rh random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = 50.491366213722195 2^p V(r_1,...,r_N) = 50.49136621372198 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 3.74076189e+01 -4.00836140e+01 -2.62786558e+00 | 3.74076189e+01 -4.00836140e+01 -2.62786558e+00 1 -6.54318336e+01 3.78885360e+01 -2.64704978e+01 | -6.54318336e+01 3.78885360e+01 -2.64704978e+01 2 -4.48340419e+00 -8.10890650e+00 -6.26673169e+00 | -4.48340419e+00 -8.10890650e+00 -6.26673169e+00 3 3.25076189e+01 1.03039845e+01 3.53650951e+01 | 3.25076189e+01 1.03039845e+01 3.53650951e+01 4 3.74076189e+01 -4.00836140e+01 -2.62786558e+00 | 3.74076189e+01 -4.00836140e+01 -2.62786558e+00 5 -6.54318336e+01 3.78885360e+01 -2.64704978e+01 | -6.54318336e+01 3.78885360e+01 -2.64704978e+01 6 -4.48340419e+00 -8.10890650e+00 -6.26673169e+00 | -4.48340419e+00 -8.10890650e+00 -6.26673169e+00 7 3.25076189e+01 1.03039845e+01 3.53650951e+01 | 3.25076189e+01 1.03039845e+01 3.53650951e+01 8 3.74076189e+01 -4.00836140e+01 -2.62786558e+00 | 3.74076189e+01 -4.00836140e+01 -2.62786558e+00 9 -6.54318336e+01 3.78885360e+01 -2.64704978e+01 | -6.54318336e+01 3.78885360e+01 -2.64704978e+01 10 -4.48340419e+00 -8.10890650e+00 -6.26673169e+00 | -4.48340419e+00 -8.10890650e+00 -6.26673169e+00 11 3.25076189e+01 1.03039845e+01 3.53650951e+01 | 3.25076189e+01 1.03039845e+01 3.53650951e+01 12 3.74076189e+01 -4.00836140e+01 -2.62786558e+00 | 3.74076189e+01 -4.00836140e+01 -2.62786558e+00 13 -6.54318336e+01 3.78885360e+01 -2.64704978e+01 | -6.54318336e+01 3.78885360e+01 -2.64704978e+01 14 -4.48340419e+00 -8.10890650e+00 -6.26673169e+00 | -4.48340419e+00 -8.10890650e+00 -6.26673169e+00 15 3.25076189e+01 1.03039845e+01 3.53650951e+01 | 3.25076189e+01 1.03039845e+01 3.53650951e+01 16 3.74076189e+01 -4.00836140e+01 -2.62786558e+00 | 3.74076189e+01 -4.00836140e+01 -2.62786558e+00 17 -6.54318336e+01 3.78885360e+01 -2.64704978e+01 | -6.54318336e+01 3.78885360e+01 -2.64704978e+01 18 -4.48340419e+00 -8.10890650e+00 -6.26673169e+00 | -4.48340419e+00 -8.10890650e+00 -6.26673169e+00 19 3.25076189e+01 1.03039845e+01 3.53650951e+01 | 3.25076189e+01 1.03039845e+01 3.53650951e+01 20 3.74076189e+01 -4.00836140e+01 -2.62786558e+00 | 3.74076189e+01 -4.00836140e+01 -2.62786558e+00 21 -6.54318336e+01 3.78885360e+01 -2.64704978e+01 | -6.54318336e+01 3.78885360e+01 -2.64704978e+01 22 -4.48340419e+00 -8.10890650e+00 -6.26673169e+00 | -4.48340419e+00 -8.10890650e+00 -6.26673169e+00 23 3.25076189e+01 1.03039845e+01 3.53650951e+01 | 3.25076189e+01 1.03039845e+01 3.53650951e+01 24 3.74076189e+01 -4.00836140e+01 -2.62786558e+00 | 3.74076189e+01 -4.00836140e+01 -2.62786558e+00 25 -6.54318336e+01 3.78885360e+01 -2.64704978e+01 | -6.54318336e+01 3.78885360e+01 -2.64704978e+01 26 -4.48340419e+00 -8.10890650e+00 -6.26673169e+00 | -4.48340419e+00 -8.10890650e+00 -6.26673169e+00 27 3.25076189e+01 1.03039845e+01 3.53650951e+01 | 3.25076189e+01 1.03039845e+01 3.53650951e+01 28 3.74076189e+01 -4.00836140e+01 -2.62786558e+00 | 3.74076189e+01 -4.00836140e+01 -2.62786558e+00 29 -6.54318336e+01 3.78885360e+01 -2.64704978e+01 | -6.54318336e+01 3.78885360e+01 -2.64704978e+01 30 -4.48340419e+00 -8.10890650e+00 -6.26673169e+00 | -4.48340419e+00 -8.10890650e+00 -6.26673169e+00 31 3.25076189e+01 1.03039845e+01 3.53650951e+01 | 3.25076189e+01 1.03039845e+01 3.53650951e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = 2.4493716849406524 2^p V(r_1,...,r_N) = 2.449371684940603 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 -2.30183669e+01 -7.61662054e+00 -3.70298174e+01 | -2.30183669e+01 -7.61662054e+00 -3.70298174e+01 1 7.38222489e+00 -1.81860030e-01 -1.44073538e+01 | 7.38222489e+00 -1.81860030e-01 -1.44073538e+01 2 3.61191411e+01 -1.44582564e+01 3.13996289e+01 | 3.61191411e+01 -1.44582564e+01 3.13996289e+01 3 -2.04829990e+01 2.22567370e+01 2.00375423e+01 | -2.04829990e+01 2.22567370e+01 2.00375423e+01 4 -2.30183669e+01 -7.61662054e+00 -3.70298174e+01 | -2.30183669e+01 -7.61662054e+00 -3.70298174e+01 5 7.38222489e+00 -1.81860030e-01 -1.44073538e+01 | 7.38222489e+00 -1.81860030e-01 -1.44073538e+01 6 3.61191411e+01 -1.44582564e+01 3.13996289e+01 | 3.61191411e+01 -1.44582564e+01 3.13996289e+01 7 -2.04829990e+01 2.22567370e+01 2.00375423e+01 | -2.04829990e+01 2.22567370e+01 2.00375423e+01 8 -2.30183669e+01 -7.61662054e+00 -3.70298174e+01 | -2.30183669e+01 -7.61662054e+00 -3.70298174e+01 9 7.38222489e+00 -1.81860030e-01 -1.44073538e+01 | 7.38222489e+00 -1.81860030e-01 -1.44073538e+01 10 3.61191411e+01 -1.44582564e+01 3.13996289e+01 | 3.61191411e+01 -1.44582564e+01 3.13996289e+01 11 -2.04829990e+01 2.22567370e+01 2.00375423e+01 | -2.04829990e+01 2.22567370e+01 2.00375423e+01 12 -2.30183669e+01 -7.61662054e+00 -3.70298174e+01 | -2.30183669e+01 -7.61662054e+00 -3.70298174e+01 13 7.38222489e+00 -1.81860030e-01 -1.44073538e+01 | 7.38222489e+00 -1.81860030e-01 -1.44073538e+01 14 3.61191411e+01 -1.44582564e+01 3.13996289e+01 | 3.61191411e+01 -1.44582564e+01 3.13996289e+01 15 -2.04829990e+01 2.22567370e+01 2.00375423e+01 | -2.04829990e+01 2.22567370e+01 2.00375423e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = 36.02515745653575 2^p V(r_1,...,r_N) = 36.025157456535645 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 3.13557090e+01 -3.90762903e+01 -3.42909033e+01 | 3.13557090e+01 -3.90762903e+01 -3.42909033e+01 1 -3.18833536e+01 2.69102525e+01 -5.97001203e+00 | -3.18833536e+01 2.69102525e+01 -5.97001203e+00 2 -4.81934054e+01 -4.02904046e+01 1.55125124e+01 | -4.81934054e+01 -4.02904046e+01 1.55125124e+01 3 4.87210500e+01 5.24564424e+01 2.47484029e+01 | 4.87210500e+01 5.24564424e+01 2.47484029e+01 4 3.13557090e+01 -3.90762903e+01 -3.42909033e+01 | 3.13557090e+01 -3.90762903e+01 -3.42909033e+01 5 -3.18833536e+01 2.69102525e+01 -5.97001203e+00 | -3.18833536e+01 2.69102525e+01 -5.97001203e+00 6 -4.81934054e+01 -4.02904046e+01 1.55125124e+01 | -4.81934054e+01 -4.02904046e+01 1.55125124e+01 7 4.87210500e+01 5.24564424e+01 2.47484029e+01 | 4.87210500e+01 5.24564424e+01 2.47484029e+01 8 3.13557090e+01 -3.90762903e+01 -3.42909033e+01 | 3.13557090e+01 -3.90762903e+01 -3.42909033e+01 9 -3.18833536e+01 2.69102525e+01 -5.97001203e+00 | -3.18833536e+01 2.69102525e+01 -5.97001203e+00 10 -4.81934054e+01 -4.02904046e+01 1.55125124e+01 | -4.81934054e+01 -4.02904046e+01 1.55125124e+01 11 4.87210500e+01 5.24564424e+01 2.47484029e+01 | 4.87210500e+01 5.24564424e+01 2.47484029e+01 12 3.13557090e+01 -3.90762903e+01 -3.42909033e+01 | 3.13557090e+01 -3.90762903e+01 -3.42909033e+01 13 -3.18833536e+01 2.69102525e+01 -5.97001203e+00 | -3.18833536e+01 2.69102525e+01 -5.97001203e+00 14 -4.81934054e+01 -4.02904046e+01 1.55125124e+01 | -4.81934054e+01 -4.02904046e+01 1.55125124e+01 15 4.87210500e+01 5.24564424e+01 2.47484029e+01 | 4.87210500e+01 5.24564424e+01 2.47484029e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-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)) = 6.495247679862303 2^p V(r_1,...,r_N) = 6.495247679862288 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 2.02400552e+01 -3.45882866e+01 -1.65608059e+01 | 2.02400552e+01 -3.45882866e+01 -1.65608059e+01 1 -2.61777685e+01 2.81647249e+01 -1.34006049e+01 | -2.61777685e+01 2.81647249e+01 -1.34006049e+01 2 -2.32470035e+01 -2.40088418e+01 1.33235169e+01 | -2.32470035e+01 -2.40088418e+01 1.33235169e+01 3 2.91847168e+01 3.04324036e+01 1.66378938e+01 | 2.91847168e+01 3.04324036e+01 1.66378938e+01 4 2.02400552e+01 -3.45882866e+01 -1.65608059e+01 | 2.02400552e+01 -3.45882866e+01 -1.65608059e+01 5 -2.61777685e+01 2.81647249e+01 -1.34006049e+01 | -2.61777685e+01 2.81647249e+01 -1.34006049e+01 6 -2.32470035e+01 -2.40088418e+01 1.33235169e+01 | -2.32470035e+01 -2.40088418e+01 1.33235169e+01 7 2.91847168e+01 3.04324036e+01 1.66378938e+01 | 2.91847168e+01 3.04324036e+01 1.66378938e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = 30.71957097369117 2^p V(r_1,...,r_N) = 30.719570973691134 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 -1.62538501e+01 -1.20593143e+01 -1.00207538e+01 | -1.62538501e+01 -1.20593143e+01 -1.00207538e+01 1 1.04410708e+01 -4.44597452e+01 4.08088266e+01 | 1.04410708e+01 -4.44597452e+01 4.08088266e+01 2 2.19949254e+01 4.87326870e+01 -4.94811993e+01 | 2.19949254e+01 4.87326870e+01 -4.94811993e+01 3 -1.61821461e+01 7.78637248e+00 1.86931266e+01 | -1.61821461e+01 7.78637248e+00 1.86931266e+01 4 -1.62538501e+01 -1.20593143e+01 -1.00207538e+01 | -1.62538501e+01 -1.20593143e+01 -1.00207538e+01 5 1.04410708e+01 -4.44597452e+01 4.08088266e+01 | 1.04410708e+01 -4.44597452e+01 4.08088266e+01 6 2.19949254e+01 4.87326870e+01 -4.94811993e+01 | 2.19949254e+01 4.87326870e+01 -4.94811993e+01 7 -1.61821461e+01 7.78637248e+00 1.86931266e+01 | -1.61821461e+01 7.78637248e+00 1.86931266e+01 8 -1.62538501e+01 -1.20593143e+01 -1.00207538e+01 | -1.62538501e+01 -1.20593143e+01 -1.00207538e+01 9 1.04410708e+01 -4.44597452e+01 4.08088266e+01 | 1.04410708e+01 -4.44597452e+01 4.08088266e+01 10 2.19949254e+01 4.87326870e+01 -4.94811993e+01 | 2.19949254e+01 4.87326870e+01 -4.94811993e+01 11 -1.61821461e+01 7.78637248e+00 1.86931266e+01 | -1.61821461e+01 7.78637248e+00 1.86931266e+01 12 -1.62538501e+01 -1.20593143e+01 -1.00207538e+01 | -1.62538501e+01 -1.20593143e+01 -1.00207538e+01 13 1.04410708e+01 -4.44597452e+01 4.08088266e+01 | 1.04410708e+01 -4.44597452e+01 4.08088266e+01 14 2.19949254e+01 4.87326870e+01 -4.94811993e+01 | 2.19949254e+01 4.87326870e+01 -4.94811993e+01 15 -1.61821461e+01 7.78637248e+00 1.86931266e+01 | -1.61821461e+01 7.78637248e+00 1.86931266e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-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)) = 19.02886943096713 2^p V(r_1,...,r_N) = 19.028869430967166 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 -3.51327136e+01 7.15956495e+00 -3.27297200e+01 | -3.51327136e+01 7.15956495e+00 -3.27297200e+01 1 1.55230393e+01 -3.70241839e+01 -4.12534489e+01 | 1.55230393e+01 -3.70241839e+01 -4.12534489e+01 2 4.22580671e+01 4.56700499e+01 6.09721000e+01 | 4.22580671e+01 4.56700499e+01 6.09721000e+01 3 -2.26483928e+01 -1.58054310e+01 1.30110689e+01 | -2.26483928e+01 -1.58054310e+01 1.30110689e+01 4 -3.51327136e+01 7.15956495e+00 -3.27297200e+01 | -3.51327136e+01 7.15956495e+00 -3.27297200e+01 5 1.55230393e+01 -3.70241839e+01 -4.12534489e+01 | 1.55230393e+01 -3.70241839e+01 -4.12534489e+01 6 4.22580671e+01 4.56700499e+01 6.09721000e+01 | 4.22580671e+01 4.56700499e+01 6.09721000e+01 7 -2.26483928e+01 -1.58054310e+01 1.30110689e+01 | -2.26483928e+01 -1.58054310e+01 1.30110689e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = 59.91728661978178 2^p V(r_1,...,r_N) = 59.91728661978175 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 -5.97818170e+01 -2.88462992e+01 5.90907070e+01 | -5.97818170e+01 -2.88462992e+01 5.90907070e+01 1 4.39259294e+01 3.20811873e+01 -3.72377214e+01 | 4.39259294e+01 3.20811873e+01 -3.72377214e+01 2 9.83592782e+01 -5.96043659e+01 -3.06015341e+01 | 9.83592782e+01 -5.96043659e+01 -3.06015341e+01 3 -8.25033905e+01 5.63694777e+01 8.74854855e+00 | -8.25033905e+01 5.63694777e+01 8.74854855e+00 4 -5.97818170e+01 -2.88462992e+01 5.90907070e+01 | -5.97818170e+01 -2.88462992e+01 5.90907070e+01 5 4.39259294e+01 3.20811873e+01 -3.72377214e+01 | 4.39259294e+01 3.20811873e+01 -3.72377214e+01 6 9.83592782e+01 -5.96043659e+01 -3.06015341e+01 | 9.83592782e+01 -5.96043659e+01 -3.06015341e+01 7 -8.25033905e+01 5.63694777e+01 8.74854855e+00 | -8.25033905e+01 5.63694777e+01 8.74854855e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = TTT (Configuration in file "config-Rh-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)) = 424.82269985535345 2^p V(r_1,...,r_N) = 424.82269985536294 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 -3.52600506e+01 -7.53105016e+00 -2.46842382e+01 | -3.52600506e+01 -7.53105016e+00 -2.46842382e+01 1 -1.47303603e+00 -5.52212726e+01 -4.89173863e+01 | -1.47303603e+00 -5.52212726e+01 -4.89173863e+01 2 2.20583791e+01 3.70640424e+01 8.57472390e+01 | 2.20583791e+01 3.70640424e+01 8.57472390e+01 3 1.46747075e+01 2.56882804e+01 -1.21456145e+01 | 1.46747075e+01 2.56882804e+01 -1.21456145e+01 4 -3.52600506e+01 -7.53105016e+00 -2.46842382e+01 | -3.52600506e+01 -7.53105016e+00 -2.46842382e+01 5 -1.47303603e+00 -5.52212726e+01 -4.89173863e+01 | -1.47303603e+00 -5.52212726e+01 -4.89173863e+01 6 2.20583791e+01 3.70640424e+01 8.57472390e+01 | 2.20583791e+01 3.70640424e+01 8.57472390e+01 7 1.46747075e+01 2.56882804e+01 -1.21456145e+01 | 1.46747075e+01 2.56882804e+01 -1.21456145e+01 8 -3.52600506e+01 -7.53105016e+00 -2.46842382e+01 | -3.52600506e+01 -7.53105016e+00 -2.46842382e+01 9 -1.47303603e+00 -5.52212726e+01 -4.89173863e+01 | -1.47303603e+00 -5.52212726e+01 -4.89173863e+01 10 2.20583791e+01 3.70640424e+01 8.57472390e+01 | 2.20583791e+01 3.70640424e+01 8.57472390e+01 11 1.46747075e+01 2.56882804e+01 -1.21456145e+01 | 1.46747075e+01 2.56882804e+01 -1.21456145e+01 12 -3.52600506e+01 -7.53105016e+00 -2.46842382e+01 | -3.52600506e+01 -7.53105016e+00 -2.46842382e+01 13 -1.47303603e+00 -5.52212726e+01 -4.89173863e+01 | -1.47303603e+00 -5.52212726e+01 -4.89173863e+01 14 2.20583791e+01 3.70640424e+01 8.57472390e+01 | 2.20583791e+01 3.70640424e+01 8.57472390e+01 15 1.46747075e+01 2.56882804e+01 -1.21456145e+01 | 1.46747075e+01 2.56882804e+01 -1.21456145e+01 16 -3.52600506e+01 -7.53105016e+00 -2.46842382e+01 | -3.52600506e+01 -7.53105016e+00 -2.46842382e+01 17 -1.47303603e+00 -5.52212726e+01 -4.89173863e+01 | -1.47303603e+00 -5.52212726e+01 -4.89173863e+01 18 2.20583791e+01 3.70640424e+01 8.57472390e+01 | 2.20583791e+01 3.70640424e+01 8.57472390e+01 19 1.46747075e+01 2.56882804e+01 -1.21456145e+01 | 1.46747075e+01 2.56882804e+01 -1.21456145e+01 20 -3.52600506e+01 -7.53105016e+00 -2.46842382e+01 | -3.52600506e+01 -7.53105016e+00 -2.46842382e+01 21 -1.47303603e+00 -5.52212726e+01 -4.89173863e+01 | -1.47303603e+00 -5.52212726e+01 -4.89173863e+01 22 2.20583791e+01 3.70640424e+01 8.57472390e+01 | 2.20583791e+01 3.70640424e+01 8.57472390e+01 23 1.46747075e+01 2.56882804e+01 -1.21456145e+01 | 1.46747075e+01 2.56882804e+01 -1.21456145e+01 24 -3.52600506e+01 -7.53105016e+00 -2.46842382e+01 | -3.52600506e+01 -7.53105016e+00 -2.46842382e+01 25 -1.47303603e+00 -5.52212726e+01 -4.89173863e+01 | -1.47303603e+00 -5.52212726e+01 -4.89173863e+01 26 2.20583791e+01 3.70640424e+01 8.57472390e+01 | 2.20583791e+01 3.70640424e+01 8.57472390e+01 27 1.46747075e+01 2.56882804e+01 -1.21456145e+01 | 1.46747075e+01 2.56882804e+01 -1.21456145e+01 28 -3.52600506e+01 -7.53105016e+00 -2.46842382e+01 | -3.52600506e+01 -7.53105016e+00 -2.46842382e+01 29 -1.47303603e+00 -5.52212726e+01 -4.89173863e+01 | -1.47303603e+00 -5.52212726e+01 -4.89173863e+01 30 2.20583791e+01 3.70640424e+01 8.57472390e+01 | 2.20583791e+01 3.70640424e+01 8.57472390e+01 31 1.46747075e+01 2.56882804e+01 -1.21456145e+01 | 1.46747075e+01 2.56882804e+01 -1.21456145e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = TTF (Configuration in file "config-Rh-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)) = 75.1239284651742 2^p V(r_1,...,r_N) = 75.12392846517439 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 -2.42684318e+01 -1.99052130e+01 -5.78134173e+01 | -2.42684318e+01 -1.99052130e+01 -5.78134173e+01 1 -9.52728706e+00 2.41759791e+01 -5.94105236e+01 | -9.52728706e+00 2.41759791e+01 -5.94105236e+01 2 3.72073413e+01 -4.50395439e+01 7.09498046e+01 | 3.72073413e+01 -4.50395439e+01 7.09498046e+01 3 -3.41162236e+00 4.07687778e+01 4.62741363e+01 | -3.41162236e+00 4.07687778e+01 4.62741363e+01 4 -2.42684318e+01 -1.99052130e+01 -5.78134173e+01 | -2.42684318e+01 -1.99052130e+01 -5.78134173e+01 5 -9.52728706e+00 2.41759791e+01 -5.94105236e+01 | -9.52728706e+00 2.41759791e+01 -5.94105236e+01 6 3.72073413e+01 -4.50395439e+01 7.09498046e+01 | 3.72073413e+01 -4.50395439e+01 7.09498046e+01 7 -3.41162236e+00 4.07687778e+01 4.62741363e+01 | -3.41162236e+00 4.07687778e+01 4.62741363e+01 8 -2.42684318e+01 -1.99052130e+01 -5.78134173e+01 | -2.42684318e+01 -1.99052130e+01 -5.78134173e+01 9 -9.52728706e+00 2.41759791e+01 -5.94105236e+01 | -9.52728706e+00 2.41759791e+01 -5.94105236e+01 10 3.72073413e+01 -4.50395439e+01 7.09498046e+01 | 3.72073413e+01 -4.50395439e+01 7.09498046e+01 11 -3.41162236e+00 4.07687778e+01 4.62741363e+01 | -3.41162236e+00 4.07687778e+01 4.62741363e+01 12 -2.42684318e+01 -1.99052130e+01 -5.78134173e+01 | -2.42684318e+01 -1.99052130e+01 -5.78134173e+01 13 -9.52728706e+00 2.41759791e+01 -5.94105236e+01 | -9.52728706e+00 2.41759791e+01 -5.94105236e+01 14 3.72073413e+01 -4.50395439e+01 7.09498046e+01 | 3.72073413e+01 -4.50395439e+01 7.09498046e+01 15 -3.41162236e+00 4.07687778e+01 4.62741363e+01 | -3.41162236e+00 4.07687778e+01 4.62741363e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = TFT (Configuration in file "config-Rh-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)) = 449.66971558743484 2^p V(r_1,...,r_N) = 449.66971558743626 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 -8.19703672e+01 -2.09639768e+02 -1.26450205e+02 | -8.19703672e+01 -2.09639768e+02 -1.26450205e+02 1 6.51792983e+01 1.42593162e+02 -4.12959521e+01 | 6.51792983e+01 1.42593162e+02 -4.12959521e+01 2 -6.26278056e+01 -1.56937751e+02 7.75539228e+01 | -6.26278056e+01 -1.56937751e+02 7.75539228e+01 3 7.94188746e+01 2.23984358e+02 9.01922338e+01 | 7.94188746e+01 2.23984358e+02 9.01922338e+01 4 -8.19703672e+01 -2.09639768e+02 -1.26450205e+02 | -8.19703672e+01 -2.09639768e+02 -1.26450205e+02 5 6.51792983e+01 1.42593162e+02 -4.12959521e+01 | 6.51792983e+01 1.42593162e+02 -4.12959521e+01 6 -6.26278056e+01 -1.56937751e+02 7.75539228e+01 | -6.26278056e+01 -1.56937751e+02 7.75539228e+01 7 7.94188746e+01 2.23984358e+02 9.01922338e+01 | 7.94188746e+01 2.23984358e+02 9.01922338e+01 8 -8.19703672e+01 -2.09639768e+02 -1.26450205e+02 | -8.19703672e+01 -2.09639768e+02 -1.26450205e+02 9 6.51792983e+01 1.42593162e+02 -4.12959521e+01 | 6.51792983e+01 1.42593162e+02 -4.12959521e+01 10 -6.26278056e+01 -1.56937751e+02 7.75539228e+01 | -6.26278056e+01 -1.56937751e+02 7.75539228e+01 11 7.94188746e+01 2.23984358e+02 9.01922338e+01 | 7.94188746e+01 2.23984358e+02 9.01922338e+01 12 -8.19703672e+01 -2.09639768e+02 -1.26450205e+02 | -8.19703672e+01 -2.09639768e+02 -1.26450205e+02 13 6.51792983e+01 1.42593162e+02 -4.12959521e+01 | 6.51792983e+01 1.42593162e+02 -4.12959521e+01 14 -6.26278056e+01 -1.56937751e+02 7.75539228e+01 | -6.26278056e+01 -1.56937751e+02 7.75539228e+01 15 7.94188746e+01 2.23984358e+02 9.01922338e+01 | 7.94188746e+01 2.23984358e+02 9.01922338e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = TFF (Configuration in file "config-Rh-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)) = 26.99433460270495 2^p V(r_1,...,r_N) = 26.994334602704907 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 -1.81412203e+00 -3.62621982e+01 -3.92030455e+01 | -1.81412203e+00 -3.62621982e+01 -3.92030455e+01 1 -7.32733301e-01 1.57526796e+01 -1.70328629e+01 | -7.32733301e-01 1.57526796e+01 -1.70328629e+01 2 -5.39239228e+01 -6.41652704e+01 2.96681326e+01 | -5.39239228e+01 -6.41652704e+01 2.96681326e+01 3 5.64707781e+01 8.46747891e+01 2.65677758e+01 | 5.64707781e+01 8.46747891e+01 2.65677758e+01 4 -1.81412203e+00 -3.62621982e+01 -3.92030455e+01 | -1.81412203e+00 -3.62621982e+01 -3.92030455e+01 5 -7.32733301e-01 1.57526796e+01 -1.70328629e+01 | -7.32733301e-01 1.57526796e+01 -1.70328629e+01 6 -5.39239228e+01 -6.41652704e+01 2.96681326e+01 | -5.39239228e+01 -6.41652704e+01 2.96681326e+01 7 5.64707781e+01 8.46747891e+01 2.65677758e+01 | 5.64707781e+01 8.46747891e+01 2.65677758e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = FTT (Configuration in file "config-Rh-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)) = 473.4019329761242 2^p V(r_1,...,r_N) = 473.40193297612626 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 -1.86917642e+02 -3.73420084e+01 1.53931612e+02 | -1.86917642e+02 -3.73420084e+01 1.53931612e+02 1 1.16025169e+02 9.32130887e+01 -9.01679269e+00 | 1.16025169e+02 9.32130887e+01 -9.01679269e+00 2 2.03785439e+02 -7.10641266e+01 -1.10377358e+02 | 2.03785439e+02 -7.10641266e+01 -1.10377358e+02 3 -1.32892966e+02 1.51930463e+01 -3.45374616e+01 | -1.32892966e+02 1.51930463e+01 -3.45374616e+01 4 -1.86917642e+02 -3.73420084e+01 1.53931612e+02 | -1.86917642e+02 -3.73420084e+01 1.53931612e+02 5 1.16025169e+02 9.32130887e+01 -9.01679269e+00 | 1.16025169e+02 9.32130887e+01 -9.01679269e+00 6 2.03785439e+02 -7.10641266e+01 -1.10377358e+02 | 2.03785439e+02 -7.10641266e+01 -1.10377358e+02 7 -1.32892966e+02 1.51930463e+01 -3.45374616e+01 | -1.32892966e+02 1.51930463e+01 -3.45374616e+01 8 -1.86917642e+02 -3.73420084e+01 1.53931612e+02 | -1.86917642e+02 -3.73420084e+01 1.53931612e+02 9 1.16025169e+02 9.32130887e+01 -9.01679269e+00 | 1.16025169e+02 9.32130887e+01 -9.01679269e+00 10 2.03785439e+02 -7.10641266e+01 -1.10377358e+02 | 2.03785439e+02 -7.10641266e+01 -1.10377358e+02 11 -1.32892966e+02 1.51930463e+01 -3.45374616e+01 | -1.32892966e+02 1.51930463e+01 -3.45374616e+01 12 -1.86917642e+02 -3.73420084e+01 1.53931612e+02 | -1.86917642e+02 -3.73420084e+01 1.53931612e+02 13 1.16025169e+02 9.32130887e+01 -9.01679269e+00 | 1.16025169e+02 9.32130887e+01 -9.01679269e+00 14 2.03785439e+02 -7.10641266e+01 -1.10377358e+02 | 2.03785439e+02 -7.10641266e+01 -1.10377358e+02 15 -1.32892966e+02 1.51930463e+01 -3.45374616e+01 | -1.32892966e+02 1.51930463e+01 -3.45374616e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = FTF (Configuration in file "config-Rh-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)) = 56.43364866094045 2^p V(r_1,...,r_N) = 56.43364866094043 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 -1.00548700e+02 1.64512139e+01 -6.65243732e+01 | -1.00548700e+02 1.64512139e+01 -6.65243732e+01 1 2.50016477e+01 -4.95022492e+01 -6.47171858e+01 | 2.50016477e+01 -4.95022492e+01 -6.47171858e+01 2 1.03800543e+02 5.21498152e+01 1.02995790e+02 | 1.03800543e+02 5.21498152e+01 1.02995790e+02 3 -2.82534908e+01 -1.90987799e+01 2.82457693e+01 | -2.82534908e+01 -1.90987799e+01 2.82457693e+01 4 -1.00548700e+02 1.64512139e+01 -6.65243732e+01 | -1.00548700e+02 1.64512139e+01 -6.65243732e+01 5 2.50016477e+01 -4.95022492e+01 -6.47171858e+01 | 2.50016477e+01 -4.95022492e+01 -6.47171858e+01 6 1.03800543e+02 5.21498152e+01 1.02995790e+02 | 1.03800543e+02 5.21498152e+01 1.02995790e+02 7 -2.82534908e+01 -1.90987799e+01 2.82457693e+01 | -2.82534908e+01 -1.90987799e+01 2.82457693e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Rh, PBC = FFT (Configuration in file "config-Rh-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)) = 42.49498243829626 2^p V(r_1,...,r_N) = 42.4949824382963 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 -6.45647036e+01 -1.00699265e+02 1.20447790e+01 | -6.45647036e+01 -1.00699265e+02 1.20447790e+01 1 7.16503369e+01 6.68157772e+01 -1.18824387e+01 | 7.16503369e+01 6.68157772e+01 -1.18824387e+01 2 2.13460593e+01 -2.11053768e+01 1.86954512e+01 | 2.13460593e+01 -2.11053768e+01 1.86954512e+01 3 -2.84316926e+01 5.49888645e+01 -1.88577915e+01 | -2.84316926e+01 5.49888645e+01 -1.88577915e+01 4 -6.45647036e+01 -1.00699265e+02 1.20447790e+01 | -6.45647036e+01 -1.00699265e+02 1.20447790e+01 5 7.16503369e+01 6.68157772e+01 -1.18824387e+01 | 7.16503369e+01 6.68157772e+01 -1.18824387e+01 6 2.13460593e+01 -2.11053768e+01 1.86954512e+01 | 2.13460593e+01 -2.11053768e+01 1.86954512e+01 7 -2.84316926e+01 5.49888645e+01 -1.88577915e+01 | -2.84316926e+01 5.49888645e+01 -1.88577915e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Rh, PBC = TTT (Configuration in file "config-NiRh-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)) = 714.5227612040867 2^p V(r_1,...,r_N) = 714.5227612040942 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 -1.07539033e+02 1.81637531e+02 -2.09552624e+02 | -1.07539033e+02 1.81637531e+02 -2.09552624e+02 1 1.22972788e+02 -8.18795289e+01 -5.60060449e+01 | 1.22972788e+02 -8.18795289e+01 -5.60060449e+01 2 8.83279006e+01 4.46524484e+01 1.07507968e+02 | 8.83279006e+01 4.46524484e+01 1.07507968e+02 3 -1.03761656e+02 -1.44410451e+02 1.58050701e+02 | -1.03761656e+02 -1.44410451e+02 1.58050701e+02 4 -1.07539033e+02 1.81637531e+02 -2.09552624e+02 | -1.07539033e+02 1.81637531e+02 -2.09552624e+02 5 1.22972788e+02 -8.18795289e+01 -5.60060449e+01 | 1.22972788e+02 -8.18795289e+01 -5.60060449e+01 6 8.83279006e+01 4.46524484e+01 1.07507968e+02 | 8.83279006e+01 4.46524484e+01 1.07507968e+02 7 -1.03761656e+02 -1.44410451e+02 1.58050701e+02 | -1.03761656e+02 -1.44410451e+02 1.58050701e+02 8 -1.07539033e+02 1.81637531e+02 -2.09552624e+02 | -1.07539033e+02 1.81637531e+02 -2.09552624e+02 9 1.22972788e+02 -8.18795289e+01 -5.60060449e+01 | 1.22972788e+02 -8.18795289e+01 -5.60060449e+01 10 8.83279006e+01 4.46524484e+01 1.07507968e+02 | 8.83279006e+01 4.46524484e+01 1.07507968e+02 11 -1.03761656e+02 -1.44410451e+02 1.58050701e+02 | -1.03761656e+02 -1.44410451e+02 1.58050701e+02 12 -1.07539033e+02 1.81637531e+02 -2.09552624e+02 | -1.07539033e+02 1.81637531e+02 -2.09552624e+02 13 1.22972788e+02 -8.18795289e+01 -5.60060449e+01 | 1.22972788e+02 -8.18795289e+01 -5.60060449e+01 14 8.83279006e+01 4.46524484e+01 1.07507968e+02 | 8.83279006e+01 4.46524484e+01 1.07507968e+02 15 -1.03761656e+02 -1.44410451e+02 1.58050701e+02 | -1.03761656e+02 -1.44410451e+02 1.58050701e+02 16 -1.07539033e+02 1.81637531e+02 -2.09552624e+02 | -1.07539033e+02 1.81637531e+02 -2.09552624e+02 17 1.22972788e+02 -8.18795289e+01 -5.60060449e+01 | 1.22972788e+02 -8.18795289e+01 -5.60060449e+01 18 8.83279006e+01 4.46524484e+01 1.07507968e+02 | 8.83279006e+01 4.46524484e+01 1.07507968e+02 19 -1.03761656e+02 -1.44410451e+02 1.58050701e+02 | -1.03761656e+02 -1.44410451e+02 1.58050701e+02 20 -1.07539033e+02 1.81637531e+02 -2.09552624e+02 | -1.07539033e+02 1.81637531e+02 -2.09552624e+02 21 1.22972788e+02 -8.18795289e+01 -5.60060449e+01 | 1.22972788e+02 -8.18795289e+01 -5.60060449e+01 22 8.83279006e+01 4.46524484e+01 1.07507968e+02 | 8.83279006e+01 4.46524484e+01 1.07507968e+02 23 -1.03761656e+02 -1.44410451e+02 1.58050701e+02 | -1.03761656e+02 -1.44410451e+02 1.58050701e+02 24 -1.07539033e+02 1.81637531e+02 -2.09552624e+02 | -1.07539033e+02 1.81637531e+02 -2.09552624e+02 25 1.22972788e+02 -8.18795289e+01 -5.60060449e+01 | 1.22972788e+02 -8.18795289e+01 -5.60060449e+01 26 8.83279006e+01 4.46524484e+01 1.07507968e+02 | 8.83279006e+01 4.46524484e+01 1.07507968e+02 27 -1.03761656e+02 -1.44410451e+02 1.58050701e+02 | -1.03761656e+02 -1.44410451e+02 1.58050701e+02 28 -1.07539033e+02 1.81637531e+02 -2.09552624e+02 | -1.07539033e+02 1.81637531e+02 -2.09552624e+02 29 1.22972788e+02 -8.18795289e+01 -5.60060449e+01 | 1.22972788e+02 -8.18795289e+01 -5.60060449e+01 30 8.83279006e+01 4.46524484e+01 1.07507968e+02 | 8.83279006e+01 4.46524484e+01 1.07507968e+02 31 -1.03761656e+02 -1.44410451e+02 1.58050701e+02 | -1.03761656e+02 -1.44410451e+02 1.58050701e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Rh, PBC = TTF (Configuration in file "config-NiRh-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)) = 80.95073537284813 2^p V(r_1,...,r_N) = 80.95073537284833 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 -6.31413354e+01 -2.18317850e+01 -8.23008773e+01 | -6.31413354e+01 -2.18317850e+01 -8.23008773e+01 1 2.63822395e+01 1.60412421e+01 -3.65757528e+01 | 2.63822395e+01 1.60412421e+01 -3.65757528e+01 2 6.71093819e+01 -3.08485311e+01 7.64876897e+01 | 6.71093819e+01 -3.08485311e+01 7.64876897e+01 3 -3.03502859e+01 3.66390739e+01 4.23889404e+01 | -3.03502859e+01 3.66390739e+01 4.23889404e+01 4 -6.31413354e+01 -2.18317850e+01 -8.23008773e+01 | -6.31413354e+01 -2.18317850e+01 -8.23008773e+01 5 2.63822395e+01 1.60412421e+01 -3.65757528e+01 | 2.63822395e+01 1.60412421e+01 -3.65757528e+01 6 6.71093819e+01 -3.08485311e+01 7.64876897e+01 | 6.71093819e+01 -3.08485311e+01 7.64876897e+01 7 -3.03502859e+01 3.66390739e+01 4.23889404e+01 | -3.03502859e+01 3.66390739e+01 4.23889404e+01 8 -6.31413354e+01 -2.18317850e+01 -8.23008773e+01 | -6.31413354e+01 -2.18317850e+01 -8.23008773e+01 9 2.63822395e+01 1.60412421e+01 -3.65757528e+01 | 2.63822395e+01 1.60412421e+01 -3.65757528e+01 10 6.71093819e+01 -3.08485311e+01 7.64876897e+01 | 6.71093819e+01 -3.08485311e+01 7.64876897e+01 11 -3.03502859e+01 3.66390739e+01 4.23889404e+01 | -3.03502859e+01 3.66390739e+01 4.23889404e+01 12 -6.31413354e+01 -2.18317850e+01 -8.23008773e+01 | -6.31413354e+01 -2.18317850e+01 -8.23008773e+01 13 2.63822395e+01 1.60412421e+01 -3.65757528e+01 | 2.63822395e+01 1.60412421e+01 -3.65757528e+01 14 6.71093819e+01 -3.08485311e+01 7.64876897e+01 | 6.71093819e+01 -3.08485311e+01 7.64876897e+01 15 -3.03502859e+01 3.66390739e+01 4.23889404e+01 | -3.03502859e+01 3.66390739e+01 4.23889404e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Rh, PBC = TFT (Configuration in file "config-NiRh-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)) = -18.124385123612843 2^p V(r_1,...,r_N) = -18.124385123612875 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 3.37756333e+00 -9.35383946e+00 -3.08922371e+00 | 3.37756333e+00 -9.35383946e+00 -3.08922371e+00 1 1.59134943e-01 9.29851488e+00 -2.58346492e+00 | 1.59134943e-01 9.29851488e+00 -2.58346492e+00 2 1.18536386e+01 -2.76028186e+01 3.49938301e+00 | 1.18536386e+01 -2.76028186e+01 3.49938301e+00 3 -1.53903369e+01 2.76581432e+01 2.17330562e+00 | -1.53903369e+01 2.76581432e+01 2.17330562e+00 4 3.37756333e+00 -9.35383946e+00 -3.08922371e+00 | 3.37756333e+00 -9.35383946e+00 -3.08922371e+00 5 1.59134943e-01 9.29851488e+00 -2.58346492e+00 | 1.59134943e-01 9.29851488e+00 -2.58346492e+00 6 1.18536386e+01 -2.76028186e+01 3.49938301e+00 | 1.18536386e+01 -2.76028186e+01 3.49938301e+00 7 -1.53903369e+01 2.76581432e+01 2.17330562e+00 | -1.53903369e+01 2.76581432e+01 2.17330562e+00 8 3.37756333e+00 -9.35383946e+00 -3.08922371e+00 | 3.37756333e+00 -9.35383946e+00 -3.08922371e+00 9 1.59134943e-01 9.29851488e+00 -2.58346492e+00 | 1.59134943e-01 9.29851488e+00 -2.58346492e+00 10 1.18536386e+01 -2.76028186e+01 3.49938301e+00 | 1.18536386e+01 -2.76028186e+01 3.49938301e+00 11 -1.53903369e+01 2.76581432e+01 2.17330562e+00 | -1.53903369e+01 2.76581432e+01 2.17330562e+00 12 3.37756333e+00 -9.35383946e+00 -3.08922371e+00 | 3.37756333e+00 -9.35383946e+00 -3.08922371e+00 13 1.59134943e-01 9.29851488e+00 -2.58346492e+00 | 1.59134943e-01 9.29851488e+00 -2.58346492e+00 14 1.18536386e+01 -2.76028186e+01 3.49938301e+00 | 1.18536386e+01 -2.76028186e+01 3.49938301e+00 15 -1.53903369e+01 2.76581432e+01 2.17330562e+00 | -1.53903369e+01 2.76581432e+01 2.17330562e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Rh, PBC = TFF (Configuration in file "config-NiRh-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)) = 39.490214162170524 2^p V(r_1,...,r_N) = 39.490214162170524 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 -1.78283474e+01 -6.92735801e+01 -6.27397909e+01 | -1.78283474e+01 -6.92735801e+01 -6.27397909e+01 1 1.69082214e+01 4.61779656e+01 -5.77949787e+01 | 1.69082214e+01 4.61779656e+01 -5.77949787e+01 2 2.62579902e+01 -4.85351359e+01 5.44411449e+01 | 2.62579902e+01 -4.85351359e+01 5.44411449e+01 3 -2.53378642e+01 7.16307504e+01 6.60936246e+01 | -2.53378642e+01 7.16307504e+01 6.60936246e+01 4 -1.78283474e+01 -6.92735801e+01 -6.27397909e+01 | -1.78283474e+01 -6.92735801e+01 -6.27397909e+01 5 1.69082214e+01 4.61779656e+01 -5.77949787e+01 | 1.69082214e+01 4.61779656e+01 -5.77949787e+01 6 2.62579902e+01 -4.85351359e+01 5.44411449e+01 | 2.62579902e+01 -4.85351359e+01 5.44411449e+01 7 -2.53378642e+01 7.16307504e+01 6.60936246e+01 | -2.53378642e+01 7.16307504e+01 6.60936246e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Rh, PBC = FTT (Configuration in file "config-NiRh-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)) = 112.28296095103181 2^p V(r_1,...,r_N) = 112.28296095103174 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 -5.12035074e+01 3.06536048e+01 3.51282973e+00 | -5.12035074e+01 3.06536048e+01 3.51282973e+00 1 7.50381808e+01 -5.31859898e+01 7.14372261e+01 | 7.50381808e+01 -5.31859898e+01 7.14372261e+01 2 6.37184277e+01 5.31441695e+01 -4.30065407e+01 | 6.37184277e+01 5.31441695e+01 -4.30065407e+01 3 -8.75531011e+01 -3.06117844e+01 -3.19435152e+01 | -8.75531011e+01 -3.06117844e+01 -3.19435152e+01 4 -5.12035074e+01 3.06536048e+01 3.51282973e+00 | -5.12035074e+01 3.06536048e+01 3.51282973e+00 5 7.50381808e+01 -5.31859898e+01 7.14372261e+01 | 7.50381808e+01 -5.31859898e+01 7.14372261e+01 6 6.37184277e+01 5.31441695e+01 -4.30065407e+01 | 6.37184277e+01 5.31441695e+01 -4.30065407e+01 7 -8.75531011e+01 -3.06117844e+01 -3.19435152e+01 | -8.75531011e+01 -3.06117844e+01 -3.19435152e+01 8 -5.12035074e+01 3.06536048e+01 3.51282973e+00 | -5.12035074e+01 3.06536048e+01 3.51282973e+00 9 7.50381808e+01 -5.31859898e+01 7.14372261e+01 | 7.50381808e+01 -5.31859898e+01 7.14372261e+01 10 6.37184277e+01 5.31441695e+01 -4.30065407e+01 | 6.37184277e+01 5.31441695e+01 -4.30065407e+01 11 -8.75531011e+01 -3.06117844e+01 -3.19435152e+01 | -8.75531011e+01 -3.06117844e+01 -3.19435152e+01 12 -5.12035074e+01 3.06536048e+01 3.51282973e+00 | -5.12035074e+01 3.06536048e+01 3.51282973e+00 13 7.50381808e+01 -5.31859898e+01 7.14372261e+01 | 7.50381808e+01 -5.31859898e+01 7.14372261e+01 14 6.37184277e+01 5.31441695e+01 -4.30065407e+01 | 6.37184277e+01 5.31441695e+01 -4.30065407e+01 15 -8.75531011e+01 -3.06117844e+01 -3.19435152e+01 | -8.75531011e+01 -3.06117844e+01 -3.19435152e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Rh, PBC = FTF (Configuration in file "config-NiRh-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)) = -16.246907147657218 2^p V(r_1,...,r_N) = -16.24690714765721 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 -6.20370545e+00 -1.52600291e+00 -4.98383118e+00 | -6.20370545e+00 -1.52600291e+00 -4.98383118e+00 1 5.58265423e+00 8.17510497e+00 -1.07077522e+01 | 5.58265423e+00 8.17510497e+00 -1.07077522e+01 2 7.13893729e+00 -4.99152026e+00 1.16081750e+01 | 7.13893729e+00 -4.99152026e+00 1.16081750e+01 3 -6.51788608e+00 -1.65758179e+00 4.08340838e+00 | -6.51788608e+00 -1.65758179e+00 4.08340838e+00 4 -6.20370545e+00 -1.52600291e+00 -4.98383118e+00 | -6.20370545e+00 -1.52600291e+00 -4.98383118e+00 5 5.58265423e+00 8.17510497e+00 -1.07077522e+01 | 5.58265423e+00 8.17510497e+00 -1.07077522e+01 6 7.13893729e+00 -4.99152026e+00 1.16081750e+01 | 7.13893729e+00 -4.99152026e+00 1.16081750e+01 7 -6.51788608e+00 -1.65758179e+00 4.08340838e+00 | -6.51788608e+00 -1.65758179e+00 4.08340838e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Rh, PBC = FFT (Configuration in file "config-NiRh-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)) = -12.139274826466295 2^p V(r_1,...,r_N) = -12.13927482646627 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.40786528e+00 -8.52566745e+00 -6.65620498e+00 | -9.40786528e+00 -8.52566745e+00 -6.65620498e+00 1 1.78754576e+01 4.79723184e+00 -1.05858321e+01 | 1.78754576e+01 4.79723184e+00 -1.05858321e+01 2 9.32994929e+00 -6.09820132e+00 3.61348699e+00 | 9.32994929e+00 -6.09820132e+00 3.61348699e+00 3 -1.77975416e+01 9.82663693e+00 1.36285501e+01 | -1.77975416e+01 9.82663693e+00 1.36285501e+01 4 -9.40786528e+00 -8.52566745e+00 -6.65620498e+00 | -9.40786528e+00 -8.52566745e+00 -6.65620498e+00 5 1.78754576e+01 4.79723184e+00 -1.05858321e+01 | 1.78754576e+01 4.79723184e+00 -1.05858321e+01 6 9.32994929e+00 -6.09820132e+00 3.61348699e+00 | 9.32994929e+00 -6.09820132e+00 3.61348699e+00 7 -1.77975416e+01 9.82663693e+00 1.36285501e+01 | -1.77975416e+01 9.82663693e+00 1.36285501e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-08-01 17:52:50) ===