!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_002 Supported species : Mg Pb random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTT (Configuration in file "config-Mg-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)) = 319.8233138978318 2^p V(r_1,...,r_N) = 319.82331389783195 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 8.96687861e+00 -9.20716689e+00 -1.52921693e+00 | 8.96687861e+00 -9.20716689e+00 -1.52921693e+00 1 -1.41576723e+01 6.29275097e+00 -4.22750471e+00 | -1.41576723e+01 6.29275097e+00 -4.22750471e+00 2 -2.67711228e+00 -1.42293633e+00 -1.74208981e+00 | -2.67711228e+00 -1.42293633e+00 -1.74208981e+00 3 7.86790600e+00 4.33735225e+00 7.49881144e+00 | 7.86790600e+00 4.33735225e+00 7.49881144e+00 4 8.96687861e+00 -9.20716689e+00 -1.52921693e+00 | 8.96687861e+00 -9.20716689e+00 -1.52921693e+00 5 -1.41576723e+01 6.29275097e+00 -4.22750471e+00 | -1.41576723e+01 6.29275097e+00 -4.22750471e+00 6 -2.67711228e+00 -1.42293633e+00 -1.74208981e+00 | -2.67711228e+00 -1.42293633e+00 -1.74208981e+00 7 7.86790600e+00 4.33735225e+00 7.49881144e+00 | 7.86790600e+00 4.33735225e+00 7.49881144e+00 8 8.96687861e+00 -9.20716689e+00 -1.52921693e+00 | 8.96687861e+00 -9.20716689e+00 -1.52921693e+00 9 -1.41576723e+01 6.29275097e+00 -4.22750471e+00 | -1.41576723e+01 6.29275097e+00 -4.22750471e+00 10 -2.67711228e+00 -1.42293633e+00 -1.74208981e+00 | -2.67711228e+00 -1.42293633e+00 -1.74208981e+00 11 7.86790600e+00 4.33735225e+00 7.49881144e+00 | 7.86790600e+00 4.33735225e+00 7.49881144e+00 12 8.96687861e+00 -9.20716689e+00 -1.52921693e+00 | 8.96687861e+00 -9.20716689e+00 -1.52921693e+00 13 -1.41576723e+01 6.29275097e+00 -4.22750471e+00 | -1.41576723e+01 6.29275097e+00 -4.22750471e+00 14 -2.67711228e+00 -1.42293633e+00 -1.74208981e+00 | -2.67711228e+00 -1.42293633e+00 -1.74208981e+00 15 7.86790600e+00 4.33735225e+00 7.49881144e+00 | 7.86790600e+00 4.33735225e+00 7.49881144e+00 16 8.96687861e+00 -9.20716689e+00 -1.52921693e+00 | 8.96687861e+00 -9.20716689e+00 -1.52921693e+00 17 -1.41576723e+01 6.29275097e+00 -4.22750471e+00 | -1.41576723e+01 6.29275097e+00 -4.22750471e+00 18 -2.67711228e+00 -1.42293633e+00 -1.74208981e+00 | -2.67711228e+00 -1.42293633e+00 -1.74208981e+00 19 7.86790600e+00 4.33735225e+00 7.49881144e+00 | 7.86790600e+00 4.33735225e+00 7.49881144e+00 20 8.96687861e+00 -9.20716689e+00 -1.52921693e+00 | 8.96687861e+00 -9.20716689e+00 -1.52921693e+00 21 -1.41576723e+01 6.29275097e+00 -4.22750471e+00 | -1.41576723e+01 6.29275097e+00 -4.22750471e+00 22 -2.67711228e+00 -1.42293633e+00 -1.74208981e+00 | -2.67711228e+00 -1.42293633e+00 -1.74208981e+00 23 7.86790600e+00 4.33735225e+00 7.49881144e+00 | 7.86790600e+00 4.33735225e+00 7.49881144e+00 24 8.96687861e+00 -9.20716689e+00 -1.52921693e+00 | 8.96687861e+00 -9.20716689e+00 -1.52921693e+00 25 -1.41576723e+01 6.29275097e+00 -4.22750471e+00 | -1.41576723e+01 6.29275097e+00 -4.22750471e+00 26 -2.67711228e+00 -1.42293633e+00 -1.74208981e+00 | -2.67711228e+00 -1.42293633e+00 -1.74208981e+00 27 7.86790600e+00 4.33735225e+00 7.49881144e+00 | 7.86790600e+00 4.33735225e+00 7.49881144e+00 28 8.96687861e+00 -9.20716689e+00 -1.52921693e+00 | 8.96687861e+00 -9.20716689e+00 -1.52921693e+00 29 -1.41576723e+01 6.29275097e+00 -4.22750471e+00 | -1.41576723e+01 6.29275097e+00 -4.22750471e+00 30 -2.67711228e+00 -1.42293633e+00 -1.74208981e+00 | -2.67711228e+00 -1.42293633e+00 -1.74208981e+00 31 7.86790600e+00 4.33735225e+00 7.49881144e+00 | 7.86790600e+00 4.33735225e+00 7.49881144e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTF (Configuration in file "config-Mg-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)) = 140.9220864691442 2^p V(r_1,...,r_N) = 140.92208646914435 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 1.30772310e+01 1.45445569e+01 -1.88783390e+01 | 1.30772310e+01 1.45445569e+01 -1.88783390e+01 1 -1.79764618e+01 -9.44738206e+00 -2.17875559e+01 | -1.79764618e+01 -9.44738206e+00 -2.17875559e+01 2 -9.45073080e+00 -4.63418583e+00 1.80422099e+01 | -9.45073080e+00 -4.63418583e+00 1.80422099e+01 3 1.43499616e+01 -4.62988969e-01 2.26236851e+01 | 1.43499616e+01 -4.62988969e-01 2.26236851e+01 4 1.30772310e+01 1.45445569e+01 -1.88783390e+01 | 1.30772310e+01 1.45445569e+01 -1.88783390e+01 5 -1.79764618e+01 -9.44738206e+00 -2.17875559e+01 | -1.79764618e+01 -9.44738206e+00 -2.17875559e+01 6 -9.45073080e+00 -4.63418583e+00 1.80422099e+01 | -9.45073080e+00 -4.63418583e+00 1.80422099e+01 7 1.43499616e+01 -4.62988969e-01 2.26236851e+01 | 1.43499616e+01 -4.62988969e-01 2.26236851e+01 8 1.30772310e+01 1.45445569e+01 -1.88783390e+01 | 1.30772310e+01 1.45445569e+01 -1.88783390e+01 9 -1.79764618e+01 -9.44738206e+00 -2.17875559e+01 | -1.79764618e+01 -9.44738206e+00 -2.17875559e+01 10 -9.45073080e+00 -4.63418583e+00 1.80422099e+01 | -9.45073080e+00 -4.63418583e+00 1.80422099e+01 11 1.43499616e+01 -4.62988969e-01 2.26236851e+01 | 1.43499616e+01 -4.62988969e-01 2.26236851e+01 12 1.30772310e+01 1.45445569e+01 -1.88783390e+01 | 1.30772310e+01 1.45445569e+01 -1.88783390e+01 13 -1.79764618e+01 -9.44738206e+00 -2.17875559e+01 | -1.79764618e+01 -9.44738206e+00 -2.17875559e+01 14 -9.45073080e+00 -4.63418583e+00 1.80422099e+01 | -9.45073080e+00 -4.63418583e+00 1.80422099e+01 15 1.43499616e+01 -4.62988969e-01 2.26236851e+01 | 1.43499616e+01 -4.62988969e-01 2.26236851e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFT (Configuration in file "config-Mg-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)) = 135.02610497883074 2^p V(r_1,...,r_N) = 135.02610497883074 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 9.60531887e+00 -1.93052808e+01 -7.90579133e+00 | 9.60531887e+00 -1.93052808e+01 -7.90579133e+00 1 -1.04364643e+01 2.13182997e+01 -2.73035945e+00 | -1.04364643e+01 2.13182997e+01 -2.73035945e+00 2 -1.06596799e+01 -2.22375875e+01 4.72726906e+00 | -1.06596799e+01 -2.22375875e+01 4.72726906e+00 3 1.14908254e+01 2.02245686e+01 5.90888172e+00 | 1.14908254e+01 2.02245686e+01 5.90888172e+00 4 9.60531887e+00 -1.93052808e+01 -7.90579133e+00 | 9.60531887e+00 -1.93052808e+01 -7.90579133e+00 5 -1.04364643e+01 2.13182997e+01 -2.73035945e+00 | -1.04364643e+01 2.13182997e+01 -2.73035945e+00 6 -1.06596799e+01 -2.22375875e+01 4.72726906e+00 | -1.06596799e+01 -2.22375875e+01 4.72726906e+00 7 1.14908254e+01 2.02245686e+01 5.90888172e+00 | 1.14908254e+01 2.02245686e+01 5.90888172e+00 8 9.60531887e+00 -1.93052808e+01 -7.90579133e+00 | 9.60531887e+00 -1.93052808e+01 -7.90579133e+00 9 -1.04364643e+01 2.13182997e+01 -2.73035945e+00 | -1.04364643e+01 2.13182997e+01 -2.73035945e+00 10 -1.06596799e+01 -2.22375875e+01 4.72726906e+00 | -1.06596799e+01 -2.22375875e+01 4.72726906e+00 11 1.14908254e+01 2.02245686e+01 5.90888172e+00 | 1.14908254e+01 2.02245686e+01 5.90888172e+00 12 9.60531887e+00 -1.93052808e+01 -7.90579133e+00 | 9.60531887e+00 -1.93052808e+01 -7.90579133e+00 13 -1.04364643e+01 2.13182997e+01 -2.73035945e+00 | -1.04364643e+01 2.13182997e+01 -2.73035945e+00 14 -1.06596799e+01 -2.22375875e+01 4.72726906e+00 | -1.06596799e+01 -2.22375875e+01 4.72726906e+00 15 1.14908254e+01 2.02245686e+01 5.90888172e+00 | 1.14908254e+01 2.02245686e+01 5.90888172e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFF (Configuration in file "config-Mg-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)) = 49.035816413072546 2^p V(r_1,...,r_N) = 49.03581641307256 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 8.01518215e+00 -1.97850790e+01 -1.61458585e+01 | 8.01518215e+00 -1.97850790e+01 -1.61458585e+01 1 -9.58715747e+00 1.82507675e+01 -1.54044945e+01 | -9.58715747e+00 1.82507675e+01 -1.54044945e+01 2 -8.23956684e+00 -1.57795028e+01 1.70586323e+01 | -8.23956684e+00 -1.57795028e+01 1.70586323e+01 3 9.81154217e+00 1.73138143e+01 1.44917207e+01 | 9.81154217e+00 1.73138143e+01 1.44917207e+01 4 8.01518215e+00 -1.97850790e+01 -1.61458585e+01 | 8.01518215e+00 -1.97850790e+01 -1.61458585e+01 5 -9.58715747e+00 1.82507675e+01 -1.54044945e+01 | -9.58715747e+00 1.82507675e+01 -1.54044945e+01 6 -8.23956684e+00 -1.57795028e+01 1.70586323e+01 | -8.23956684e+00 -1.57795028e+01 1.70586323e+01 7 9.81154217e+00 1.73138143e+01 1.44917207e+01 | 9.81154217e+00 1.73138143e+01 1.44917207e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTT (Configuration in file "config-Mg-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)) = 133.30484268581213 2^p V(r_1,...,r_N) = 133.3048426858121 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 -1.55469361e+01 -3.63527330e+00 -3.03960632e+00 | -1.55469361e+01 -3.63527330e+00 -3.03960632e+00 1 1.59362232e+01 -8.53776104e+00 6.15125392e+00 | 1.59362232e+01 -8.53776104e+00 6.15125392e+00 2 1.86443301e+01 1.11211125e+01 -1.03805235e+01 | 1.86443301e+01 1.11211125e+01 -1.03805235e+01 3 -1.90336172e+01 1.05192188e+00 7.26887586e+00 | -1.90336172e+01 1.05192188e+00 7.26887586e+00 4 -1.55469361e+01 -3.63527330e+00 -3.03960632e+00 | -1.55469361e+01 -3.63527330e+00 -3.03960632e+00 5 1.59362232e+01 -8.53776104e+00 6.15125392e+00 | 1.59362232e+01 -8.53776104e+00 6.15125392e+00 6 1.86443301e+01 1.11211125e+01 -1.03805235e+01 | 1.86443301e+01 1.11211125e+01 -1.03805235e+01 7 -1.90336172e+01 1.05192188e+00 7.26887586e+00 | -1.90336172e+01 1.05192188e+00 7.26887586e+00 8 -1.55469361e+01 -3.63527330e+00 -3.03960632e+00 | -1.55469361e+01 -3.63527330e+00 -3.03960632e+00 9 1.59362232e+01 -8.53776104e+00 6.15125392e+00 | 1.59362232e+01 -8.53776104e+00 6.15125392e+00 10 1.86443301e+01 1.11211125e+01 -1.03805235e+01 | 1.86443301e+01 1.11211125e+01 -1.03805235e+01 11 -1.90336172e+01 1.05192188e+00 7.26887586e+00 | -1.90336172e+01 1.05192188e+00 7.26887586e+00 12 -1.55469361e+01 -3.63527330e+00 -3.03960632e+00 | -1.55469361e+01 -3.63527330e+00 -3.03960632e+00 13 1.59362232e+01 -8.53776104e+00 6.15125392e+00 | 1.59362232e+01 -8.53776104e+00 6.15125392e+00 14 1.86443301e+01 1.11211125e+01 -1.03805235e+01 | 1.86443301e+01 1.11211125e+01 -1.03805235e+01 15 -1.90336172e+01 1.05192188e+00 7.26887586e+00 | -1.90336172e+01 1.05192188e+00 7.26887586e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTF (Configuration in file "config-Mg-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)) = 59.72558041317337 2^p V(r_1,...,r_N) = 59.72558041317334 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 -2.43370054e+01 -1.82991491e+00 -2.08298693e+01 | -2.43370054e+01 -1.82991491e+00 -2.08298693e+01 1 1.77384329e+01 9.69684322e+00 -1.76962345e+01 | 1.77384329e+01 9.69684322e+00 -1.76962345e+01 2 2.18507228e+01 -3.57710828e+00 2.13069861e+01 | 2.18507228e+01 -3.57710828e+00 2.13069861e+01 3 -1.52521503e+01 -4.28982004e+00 1.72191176e+01 | -1.52521503e+01 -4.28982004e+00 1.72191176e+01 4 -2.43370054e+01 -1.82991491e+00 -2.08298693e+01 | -2.43370054e+01 -1.82991491e+00 -2.08298693e+01 5 1.77384329e+01 9.69684322e+00 -1.76962345e+01 | 1.77384329e+01 9.69684322e+00 -1.76962345e+01 6 2.18507228e+01 -3.57710828e+00 2.13069861e+01 | 2.18507228e+01 -3.57710828e+00 2.13069861e+01 7 -1.52521503e+01 -4.28982004e+00 1.72191176e+01 | -1.52521503e+01 -4.28982004e+00 1.72191176e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FFT (Configuration in file "config-Mg-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)) = 72.20142912000405 2^p V(r_1,...,r_N) = 72.20142912000406 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 -1.52628252e+01 -2.05952762e+01 3.03644137e+00 | -1.52628252e+01 -2.05952762e+01 3.03644137e+00 1 2.12298574e+01 2.04881427e+01 -1.08181597e+01 | 2.12298574e+01 2.04881427e+01 -1.08181597e+01 2 2.16986016e+01 -2.44790094e+01 4.32868905e+00 | 2.16986016e+01 -2.44790094e+01 4.32868905e+00 3 -2.76656339e+01 2.45861429e+01 3.45302931e+00 | -2.76656339e+01 2.45861429e+01 3.45302931e+00 4 -1.52628252e+01 -2.05952762e+01 3.03644137e+00 | -1.52628252e+01 -2.05952762e+01 3.03644137e+00 5 2.12298574e+01 2.04881427e+01 -1.08181597e+01 | 2.12298574e+01 2.04881427e+01 -1.08181597e+01 6 2.16986016e+01 -2.44790094e+01 4.32868905e+00 | 2.16986016e+01 -2.44790094e+01 4.32868905e+00 7 -2.76656339e+01 2.45861429e+01 3.45302931e+00 | -2.76656339e+01 2.45861429e+01 3.45302931e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TTT (Configuration in file "config-Pb-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)) = 1305.9266990396768 2^p V(r_1,...,r_N) = 1305.9266990396777 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 -3.16607326e+01 -3.70796306e+01 -2.33966189e+01 | -3.16607326e+01 -3.70796306e+01 -2.33966189e+01 1 9.36649438e+00 2.59041334e+01 -1.10198731e+01 | 9.36649438e+00 2.59041334e+01 -1.10198731e+01 2 3.47821953e+01 -4.72968265e+00 1.39915840e+01 | 3.47821953e+01 -4.72968265e+00 1.39915840e+01 3 -1.24879571e+01 1.59051798e+01 2.04249080e+01 | -1.24879571e+01 1.59051798e+01 2.04249080e+01 4 -3.16607326e+01 -3.70796306e+01 -2.33966189e+01 | -3.16607326e+01 -3.70796306e+01 -2.33966189e+01 5 9.36649438e+00 2.59041334e+01 -1.10198731e+01 | 9.36649438e+00 2.59041334e+01 -1.10198731e+01 6 3.47821953e+01 -4.72968265e+00 1.39915840e+01 | 3.47821953e+01 -4.72968265e+00 1.39915840e+01 7 -1.24879571e+01 1.59051798e+01 2.04249080e+01 | -1.24879571e+01 1.59051798e+01 2.04249080e+01 8 -3.16607326e+01 -3.70796306e+01 -2.33966189e+01 | -3.16607326e+01 -3.70796306e+01 -2.33966189e+01 9 9.36649438e+00 2.59041334e+01 -1.10198731e+01 | 9.36649438e+00 2.59041334e+01 -1.10198731e+01 10 3.47821953e+01 -4.72968265e+00 1.39915840e+01 | 3.47821953e+01 -4.72968265e+00 1.39915840e+01 11 -1.24879571e+01 1.59051798e+01 2.04249080e+01 | -1.24879571e+01 1.59051798e+01 2.04249080e+01 12 -3.16607326e+01 -3.70796306e+01 -2.33966189e+01 | -3.16607326e+01 -3.70796306e+01 -2.33966189e+01 13 9.36649438e+00 2.59041334e+01 -1.10198731e+01 | 9.36649438e+00 2.59041334e+01 -1.10198731e+01 14 3.47821953e+01 -4.72968265e+00 1.39915840e+01 | 3.47821953e+01 -4.72968265e+00 1.39915840e+01 15 -1.24879571e+01 1.59051798e+01 2.04249080e+01 | -1.24879571e+01 1.59051798e+01 2.04249080e+01 16 -3.16607326e+01 -3.70796306e+01 -2.33966189e+01 | -3.16607326e+01 -3.70796306e+01 -2.33966189e+01 17 9.36649438e+00 2.59041334e+01 -1.10198731e+01 | 9.36649438e+00 2.59041334e+01 -1.10198731e+01 18 3.47821953e+01 -4.72968265e+00 1.39915840e+01 | 3.47821953e+01 -4.72968265e+00 1.39915840e+01 19 -1.24879571e+01 1.59051798e+01 2.04249080e+01 | -1.24879571e+01 1.59051798e+01 2.04249080e+01 20 -3.16607326e+01 -3.70796306e+01 -2.33966189e+01 | -3.16607326e+01 -3.70796306e+01 -2.33966189e+01 21 9.36649438e+00 2.59041334e+01 -1.10198731e+01 | 9.36649438e+00 2.59041334e+01 -1.10198731e+01 22 3.47821953e+01 -4.72968265e+00 1.39915840e+01 | 3.47821953e+01 -4.72968265e+00 1.39915840e+01 23 -1.24879571e+01 1.59051798e+01 2.04249080e+01 | -1.24879571e+01 1.59051798e+01 2.04249080e+01 24 -3.16607326e+01 -3.70796306e+01 -2.33966189e+01 | -3.16607326e+01 -3.70796306e+01 -2.33966189e+01 25 9.36649438e+00 2.59041334e+01 -1.10198731e+01 | 9.36649438e+00 2.59041334e+01 -1.10198731e+01 26 3.47821953e+01 -4.72968265e+00 1.39915840e+01 | 3.47821953e+01 -4.72968265e+00 1.39915840e+01 27 -1.24879571e+01 1.59051798e+01 2.04249080e+01 | -1.24879571e+01 1.59051798e+01 2.04249080e+01 28 -3.16607326e+01 -3.70796306e+01 -2.33966189e+01 | -3.16607326e+01 -3.70796306e+01 -2.33966189e+01 29 9.36649438e+00 2.59041334e+01 -1.10198731e+01 | 9.36649438e+00 2.59041334e+01 -1.10198731e+01 30 3.47821953e+01 -4.72968265e+00 1.39915840e+01 | 3.47821953e+01 -4.72968265e+00 1.39915840e+01 31 -1.24879571e+01 1.59051798e+01 2.04249080e+01 | -1.24879571e+01 1.59051798e+01 2.04249080e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TTF (Configuration in file "config-Pb-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)) = 565.3797736835077 2^p V(r_1,...,r_N) = 565.3797736835081 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 -1.54407803e+01 -3.25880520e+01 -6.63698806e+01 | -1.54407803e+01 -3.25880520e+01 -6.63698806e+01 1 5.56434823e+01 1.10964443e+01 -7.10044861e+01 | 5.56434823e+01 1.10964443e+01 -7.10044861e+01 2 1.58916878e+01 -1.14025580e+01 6.69339454e+01 | 1.58916878e+01 -1.14025580e+01 6.69339454e+01 3 -5.60943898e+01 3.28941657e+01 7.04404213e+01 | -5.60943898e+01 3.28941657e+01 7.04404213e+01 4 -1.54407803e+01 -3.25880520e+01 -6.63698806e+01 | -1.54407803e+01 -3.25880520e+01 -6.63698806e+01 5 5.56434823e+01 1.10964443e+01 -7.10044861e+01 | 5.56434823e+01 1.10964443e+01 -7.10044861e+01 6 1.58916878e+01 -1.14025580e+01 6.69339454e+01 | 1.58916878e+01 -1.14025580e+01 6.69339454e+01 7 -5.60943898e+01 3.28941657e+01 7.04404213e+01 | -5.60943898e+01 3.28941657e+01 7.04404213e+01 8 -1.54407803e+01 -3.25880520e+01 -6.63698806e+01 | -1.54407803e+01 -3.25880520e+01 -6.63698806e+01 9 5.56434823e+01 1.10964443e+01 -7.10044861e+01 | 5.56434823e+01 1.10964443e+01 -7.10044861e+01 10 1.58916878e+01 -1.14025580e+01 6.69339454e+01 | 1.58916878e+01 -1.14025580e+01 6.69339454e+01 11 -5.60943898e+01 3.28941657e+01 7.04404213e+01 | -5.60943898e+01 3.28941657e+01 7.04404213e+01 12 -1.54407803e+01 -3.25880520e+01 -6.63698806e+01 | -1.54407803e+01 -3.25880520e+01 -6.63698806e+01 13 5.56434823e+01 1.10964443e+01 -7.10044861e+01 | 5.56434823e+01 1.10964443e+01 -7.10044861e+01 14 1.58916878e+01 -1.14025580e+01 6.69339454e+01 | 1.58916878e+01 -1.14025580e+01 6.69339454e+01 15 -5.60943898e+01 3.28941657e+01 7.04404213e+01 | -5.60943898e+01 3.28941657e+01 7.04404213e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TFT (Configuration in file "config-Pb-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)) = 636.299625632177 2^p V(r_1,...,r_N) = 636.299625632176 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 6.98205455e+01 -9.18654502e+01 -8.00081984e+01 | 6.98205455e+01 -9.18654502e+01 -8.00081984e+01 1 -4.55841262e+00 4.74348656e+01 -2.81504520e+01 | -4.55841262e+00 4.74348656e+01 -2.81504520e+01 2 -7.17043297e+01 -7.16310183e+01 7.58264834e+01 | -7.17043297e+01 -7.16310183e+01 7.58264834e+01 3 6.44219681e+00 1.16061603e+02 3.23321670e+01 | 6.44219681e+00 1.16061603e+02 3.23321670e+01 4 6.98205455e+01 -9.18654502e+01 -8.00081984e+01 | 6.98205455e+01 -9.18654502e+01 -8.00081984e+01 5 -4.55841262e+00 4.74348656e+01 -2.81504520e+01 | -4.55841262e+00 4.74348656e+01 -2.81504520e+01 6 -7.17043297e+01 -7.16310183e+01 7.58264834e+01 | -7.17043297e+01 -7.16310183e+01 7.58264834e+01 7 6.44219681e+00 1.16061603e+02 3.23321670e+01 | 6.44219681e+00 1.16061603e+02 3.23321670e+01 8 6.98205455e+01 -9.18654502e+01 -8.00081984e+01 | 6.98205455e+01 -9.18654502e+01 -8.00081984e+01 9 -4.55841262e+00 4.74348656e+01 -2.81504520e+01 | -4.55841262e+00 4.74348656e+01 -2.81504520e+01 10 -7.17043297e+01 -7.16310183e+01 7.58264834e+01 | -7.17043297e+01 -7.16310183e+01 7.58264834e+01 11 6.44219681e+00 1.16061603e+02 3.23321670e+01 | 6.44219681e+00 1.16061603e+02 3.23321670e+01 12 6.98205455e+01 -9.18654502e+01 -8.00081984e+01 | 6.98205455e+01 -9.18654502e+01 -8.00081984e+01 13 -4.55841262e+00 4.74348656e+01 -2.81504520e+01 | -4.55841262e+00 4.74348656e+01 -2.81504520e+01 14 -7.17043297e+01 -7.16310183e+01 7.58264834e+01 | -7.17043297e+01 -7.16310183e+01 7.58264834e+01 15 6.44219681e+00 1.16061603e+02 3.23321670e+01 | 6.44219681e+00 1.16061603e+02 3.23321670e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = TFF (Configuration in file "config-Pb-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)) = 112.64975264559716 2^p V(r_1,...,r_N) = 112.64975264559718 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 9.18046003e+00 -3.17000320e+01 -4.22064318e+01 | 9.18046003e+00 -3.17000320e+01 -4.22064318e+01 1 2.63673601e+01 3.48523475e+01 -6.12993599e+01 | 2.63673601e+01 3.48523475e+01 -6.12993599e+01 2 -2.28979211e+01 -3.27990896e+01 4.84057404e+01 | -2.28979211e+01 -3.27990896e+01 4.84057404e+01 3 -1.26498990e+01 2.96467741e+01 5.51000514e+01 | -1.26498990e+01 2.96467741e+01 5.51000514e+01 4 9.18046003e+00 -3.17000320e+01 -4.22064318e+01 | 9.18046003e+00 -3.17000320e+01 -4.22064318e+01 5 2.63673601e+01 3.48523475e+01 -6.12993599e+01 | 2.63673601e+01 3.48523475e+01 -6.12993599e+01 6 -2.28979211e+01 -3.27990896e+01 4.84057404e+01 | -2.28979211e+01 -3.27990896e+01 4.84057404e+01 7 -1.26498990e+01 2.96467741e+01 5.51000514e+01 | -1.26498990e+01 2.96467741e+01 5.51000514e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FTT (Configuration in file "config-Pb-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)) = 512.2730875214294 2^p V(r_1,...,r_N) = 512.2730875214294 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 -7.12051924e+01 -7.75208069e+00 8.00795742e+00 | -7.12051924e+01 -7.75208069e+00 8.00795742e+00 1 6.87932285e+01 -3.68149298e+01 -3.06273231e+01 | 6.87932285e+01 -3.68149298e+01 -3.06273231e+01 2 5.53114436e+01 2.93199737e+01 2.05125948e+01 | 5.53114436e+01 2.93199737e+01 2.05125948e+01 3 -5.28994797e+01 1.52470369e+01 2.10677084e+00 | -5.28994797e+01 1.52470369e+01 2.10677084e+00 4 -7.12051924e+01 -7.75208069e+00 8.00795742e+00 | -7.12051924e+01 -7.75208069e+00 8.00795742e+00 5 6.87932285e+01 -3.68149298e+01 -3.06273231e+01 | 6.87932285e+01 -3.68149298e+01 -3.06273231e+01 6 5.53114436e+01 2.93199737e+01 2.05125948e+01 | 5.53114436e+01 2.93199737e+01 2.05125948e+01 7 -5.28994797e+01 1.52470369e+01 2.10677084e+00 | -5.28994797e+01 1.52470369e+01 2.10677084e+00 8 -7.12051924e+01 -7.75208069e+00 8.00795742e+00 | -7.12051924e+01 -7.75208069e+00 8.00795742e+00 9 6.87932285e+01 -3.68149298e+01 -3.06273231e+01 | 6.87932285e+01 -3.68149298e+01 -3.06273231e+01 10 5.53114436e+01 2.93199737e+01 2.05125948e+01 | 5.53114436e+01 2.93199737e+01 2.05125948e+01 11 -5.28994797e+01 1.52470369e+01 2.10677084e+00 | -5.28994797e+01 1.52470369e+01 2.10677084e+00 12 -7.12051924e+01 -7.75208069e+00 8.00795742e+00 | -7.12051924e+01 -7.75208069e+00 8.00795742e+00 13 6.87932285e+01 -3.68149298e+01 -3.06273231e+01 | 6.87932285e+01 -3.68149298e+01 -3.06273231e+01 14 5.53114436e+01 2.93199737e+01 2.05125948e+01 | 5.53114436e+01 2.93199737e+01 2.05125948e+01 15 -5.28994797e+01 1.52470369e+01 2.10677084e+00 | -5.28994797e+01 1.52470369e+01 2.10677084e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FTF (Configuration in file "config-Pb-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)) = 156.2428401082526 2^p V(r_1,...,r_N) = 156.24284010825264 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 -4.50756667e+01 -2.53663099e+00 -4.31676829e+01 | -4.50756667e+01 -2.53663099e+00 -4.31676829e+01 1 5.34816653e+01 -8.74517588e+00 -7.15752882e+01 | 5.34816653e+01 -8.74517588e+00 -7.15752882e+01 2 6.42389027e+01 3.55486065e+01 5.29433793e+01 | 6.42389027e+01 3.55486065e+01 5.29433793e+01 3 -7.26449013e+01 -2.42667997e+01 6.17995918e+01 | -7.26449013e+01 -2.42667997e+01 6.17995918e+01 4 -4.50756667e+01 -2.53663099e+00 -4.31676829e+01 | -4.50756667e+01 -2.53663099e+00 -4.31676829e+01 5 5.34816653e+01 -8.74517588e+00 -7.15752882e+01 | 5.34816653e+01 -8.74517588e+00 -7.15752882e+01 6 6.42389027e+01 3.55486065e+01 5.29433793e+01 | 6.42389027e+01 3.55486065e+01 5.29433793e+01 7 -7.26449013e+01 -2.42667997e+01 6.17995918e+01 | -7.26449013e+01 -2.42667997e+01 6.17995918e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pb, PBC = FFT (Configuration in file "config-Pb-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)) = 280.6513204521852 2^p V(r_1,...,r_N) = 280.65132045218513 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 -9.92408816e+01 -1.05738576e+02 -6.13428021e+01 | -9.92408816e+01 -1.05738576e+02 -6.13428021e+01 1 9.76814754e+01 9.30106726e+01 -4.74833465e+01 | 9.76814754e+01 9.30106726e+01 -4.74833465e+01 2 9.16869143e+01 -9.52047496e+01 4.49203384e+01 | 9.16869143e+01 -9.52047496e+01 4.49203384e+01 3 -9.01275080e+01 1.07932653e+02 6.39058102e+01 | -9.01275080e+01 1.07932653e+02 6.39058102e+01 4 -9.92408816e+01 -1.05738576e+02 -6.13428021e+01 | -9.92408816e+01 -1.05738576e+02 -6.13428021e+01 5 9.76814754e+01 9.30106726e+01 -4.74833465e+01 | 9.76814754e+01 9.30106726e+01 -4.74833465e+01 6 9.16869143e+01 -9.52047496e+01 4.49203384e+01 | 9.16869143e+01 -9.52047496e+01 4.49203384e+01 7 -9.01275080e+01 1.07932653e+02 6.39058102e+01 | -9.01275080e+01 1.07932653e+02 6.39058102e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Pb, PBC = TTT (Configuration in file "config-MgPb-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)) = 656.6014946401019 2^p V(r_1,...,r_N) = 656.6014946401014 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 -1.23793110e+01 1.04405227e+00 2.51715909e+01 | -1.23793110e+01 1.04405227e+00 2.51715909e+01 1 4.39760678e+00 5.46817320e+00 4.45168326e+00 | 4.39760678e+00 5.46817320e+00 4.45168326e+00 2 3.18871402e+01 -2.79701263e+01 -5.55405418e+00 | 3.18871402e+01 -2.79701263e+01 -5.55405418e+00 3 -2.39054360e+01 2.14579008e+01 -2.40692199e+01 | -2.39054360e+01 2.14579008e+01 -2.40692199e+01 4 -1.23793110e+01 1.04405227e+00 2.51715909e+01 | -1.23793110e+01 1.04405227e+00 2.51715909e+01 5 4.39760678e+00 5.46817320e+00 4.45168326e+00 | 4.39760678e+00 5.46817320e+00 4.45168326e+00 6 3.18871402e+01 -2.79701263e+01 -5.55405418e+00 | 3.18871402e+01 -2.79701263e+01 -5.55405418e+00 7 -2.39054360e+01 2.14579008e+01 -2.40692199e+01 | -2.39054360e+01 2.14579008e+01 -2.40692199e+01 8 -1.23793110e+01 1.04405227e+00 2.51715909e+01 | -1.23793110e+01 1.04405227e+00 2.51715909e+01 9 4.39760678e+00 5.46817320e+00 4.45168326e+00 | 4.39760678e+00 5.46817320e+00 4.45168326e+00 10 3.18871402e+01 -2.79701263e+01 -5.55405418e+00 | 3.18871402e+01 -2.79701263e+01 -5.55405418e+00 11 -2.39054360e+01 2.14579008e+01 -2.40692199e+01 | -2.39054360e+01 2.14579008e+01 -2.40692199e+01 12 -1.23793110e+01 1.04405227e+00 2.51715909e+01 | -1.23793110e+01 1.04405227e+00 2.51715909e+01 13 4.39760678e+00 5.46817320e+00 4.45168326e+00 | 4.39760678e+00 5.46817320e+00 4.45168326e+00 14 3.18871402e+01 -2.79701263e+01 -5.55405418e+00 | 3.18871402e+01 -2.79701263e+01 -5.55405418e+00 15 -2.39054360e+01 2.14579008e+01 -2.40692199e+01 | -2.39054360e+01 2.14579008e+01 -2.40692199e+01 16 -1.23793110e+01 1.04405227e+00 2.51715909e+01 | -1.23793110e+01 1.04405227e+00 2.51715909e+01 17 4.39760678e+00 5.46817320e+00 4.45168326e+00 | 4.39760678e+00 5.46817320e+00 4.45168326e+00 18 3.18871402e+01 -2.79701263e+01 -5.55405418e+00 | 3.18871402e+01 -2.79701263e+01 -5.55405418e+00 19 -2.39054360e+01 2.14579008e+01 -2.40692199e+01 | -2.39054360e+01 2.14579008e+01 -2.40692199e+01 20 -1.23793110e+01 1.04405227e+00 2.51715909e+01 | -1.23793110e+01 1.04405227e+00 2.51715909e+01 21 4.39760678e+00 5.46817320e+00 4.45168326e+00 | 4.39760678e+00 5.46817320e+00 4.45168326e+00 22 3.18871402e+01 -2.79701263e+01 -5.55405418e+00 | 3.18871402e+01 -2.79701263e+01 -5.55405418e+00 23 -2.39054360e+01 2.14579008e+01 -2.40692199e+01 | -2.39054360e+01 2.14579008e+01 -2.40692199e+01 24 -1.23793110e+01 1.04405227e+00 2.51715909e+01 | -1.23793110e+01 1.04405227e+00 2.51715909e+01 25 4.39760678e+00 5.46817320e+00 4.45168326e+00 | 4.39760678e+00 5.46817320e+00 4.45168326e+00 26 3.18871402e+01 -2.79701263e+01 -5.55405418e+00 | 3.18871402e+01 -2.79701263e+01 -5.55405418e+00 27 -2.39054360e+01 2.14579008e+01 -2.40692199e+01 | -2.39054360e+01 2.14579008e+01 -2.40692199e+01 28 -1.23793110e+01 1.04405227e+00 2.51715909e+01 | -1.23793110e+01 1.04405227e+00 2.51715909e+01 29 4.39760678e+00 5.46817320e+00 4.45168326e+00 | 4.39760678e+00 5.46817320e+00 4.45168326e+00 30 3.18871402e+01 -2.79701263e+01 -5.55405418e+00 | 3.18871402e+01 -2.79701263e+01 -5.55405418e+00 31 -2.39054360e+01 2.14579008e+01 -2.40692199e+01 | -2.39054360e+01 2.14579008e+01 -2.40692199e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Pb, PBC = TTF (Configuration in file "config-MgPb-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)) = 243.8053668355262 2^p V(r_1,...,r_N) = 243.8053668355263 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 -3.46025720e+01 1.32640249e+01 -3.48880012e+01 | -3.46025720e+01 1.32640249e+01 -3.48880012e+01 1 2.00869091e+01 -1.74826466e+01 -1.14841602e+01 | 2.00869091e+01 -1.74826466e+01 -1.14841602e+01 2 1.99996924e+01 2.20762916e+00 2.27127836e+01 | 1.99996924e+01 2.20762916e+00 2.27127836e+01 3 -5.48402952e+00 2.01099260e+00 2.36593778e+01 | -5.48402952e+00 2.01099260e+00 2.36593778e+01 4 -3.46025720e+01 1.32640249e+01 -3.48880012e+01 | -3.46025720e+01 1.32640249e+01 -3.48880012e+01 5 2.00869091e+01 -1.74826466e+01 -1.14841602e+01 | 2.00869091e+01 -1.74826466e+01 -1.14841602e+01 6 1.99996924e+01 2.20762916e+00 2.27127836e+01 | 1.99996924e+01 2.20762916e+00 2.27127836e+01 7 -5.48402952e+00 2.01099260e+00 2.36593778e+01 | -5.48402952e+00 2.01099260e+00 2.36593778e+01 8 -3.46025720e+01 1.32640249e+01 -3.48880012e+01 | -3.46025720e+01 1.32640249e+01 -3.48880012e+01 9 2.00869091e+01 -1.74826466e+01 -1.14841602e+01 | 2.00869091e+01 -1.74826466e+01 -1.14841602e+01 10 1.99996924e+01 2.20762916e+00 2.27127836e+01 | 1.99996924e+01 2.20762916e+00 2.27127836e+01 11 -5.48402952e+00 2.01099260e+00 2.36593778e+01 | -5.48402952e+00 2.01099260e+00 2.36593778e+01 12 -3.46025720e+01 1.32640249e+01 -3.48880012e+01 | -3.46025720e+01 1.32640249e+01 -3.48880012e+01 13 2.00869091e+01 -1.74826466e+01 -1.14841602e+01 | 2.00869091e+01 -1.74826466e+01 -1.14841602e+01 14 1.99996924e+01 2.20762916e+00 2.27127836e+01 | 1.99996924e+01 2.20762916e+00 2.27127836e+01 15 -5.48402952e+00 2.01099260e+00 2.36593778e+01 | -5.48402952e+00 2.01099260e+00 2.36593778e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Pb, PBC = TFT (Configuration in file "config-MgPb-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)) = 250.00150644981596 2^p V(r_1,...,r_N) = 250.00150644981574 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 -1.93678506e+01 -1.76190957e+01 -2.28969051e+01 | -1.93678506e+01 -1.76190957e+01 -2.28969051e+01 1 6.28769443e+00 2.36379811e+01 -5.04076936e+00 | 6.28769443e+00 2.36379811e+01 -5.04076936e+00 2 1.94040144e+01 -3.02294388e+01 2.95677453e+01 | 1.94040144e+01 -3.02294388e+01 2.95677453e+01 3 -6.32385818e+00 2.42105533e+01 -1.63007078e+00 | -6.32385818e+00 2.42105533e+01 -1.63007078e+00 4 -1.93678506e+01 -1.76190957e+01 -2.28969051e+01 | -1.93678506e+01 -1.76190957e+01 -2.28969051e+01 5 6.28769443e+00 2.36379811e+01 -5.04076936e+00 | 6.28769443e+00 2.36379811e+01 -5.04076936e+00 6 1.94040144e+01 -3.02294388e+01 2.95677453e+01 | 1.94040144e+01 -3.02294388e+01 2.95677453e+01 7 -6.32385818e+00 2.42105533e+01 -1.63007078e+00 | -6.32385818e+00 2.42105533e+01 -1.63007078e+00 8 -1.93678506e+01 -1.76190957e+01 -2.28969051e+01 | -1.93678506e+01 -1.76190957e+01 -2.28969051e+01 9 6.28769443e+00 2.36379811e+01 -5.04076936e+00 | 6.28769443e+00 2.36379811e+01 -5.04076936e+00 10 1.94040144e+01 -3.02294388e+01 2.95677453e+01 | 1.94040144e+01 -3.02294388e+01 2.95677453e+01 11 -6.32385818e+00 2.42105533e+01 -1.63007078e+00 | -6.32385818e+00 2.42105533e+01 -1.63007078e+00 12 -1.93678506e+01 -1.76190957e+01 -2.28969051e+01 | -1.93678506e+01 -1.76190957e+01 -2.28969051e+01 13 6.28769443e+00 2.36379811e+01 -5.04076936e+00 | 6.28769443e+00 2.36379811e+01 -5.04076936e+00 14 1.94040144e+01 -3.02294388e+01 2.95677453e+01 | 1.94040144e+01 -3.02294388e+01 2.95677453e+01 15 -6.32385818e+00 2.42105533e+01 -1.63007078e+00 | -6.32385818e+00 2.42105533e+01 -1.63007078e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Pb, PBC = TFF (Configuration in file "config-MgPb-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)) = 81.24175469347453 2^p V(r_1,...,r_N) = 81.24175469347453 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 -1.94987813e+01 -2.52901442e+01 -4.57974651e+01 | -1.94987813e+01 -2.52901442e+01 -4.57974651e+01 1 -6.90149039e+00 1.64115229e+01 -1.82466999e+01 | -6.90149039e+00 1.64115229e+01 -1.82466999e+01 2 1.70534493e+01 -1.33835144e+01 4.68176749e+01 | 1.70534493e+01 -1.33835144e+01 4.68176749e+01 3 9.34682238e+00 2.22621357e+01 1.72264900e+01 | 9.34682238e+00 2.22621357e+01 1.72264900e+01 4 -1.94987813e+01 -2.52901442e+01 -4.57974651e+01 | -1.94987813e+01 -2.52901442e+01 -4.57974651e+01 5 -6.90149039e+00 1.64115229e+01 -1.82466999e+01 | -6.90149039e+00 1.64115229e+01 -1.82466999e+01 6 1.70534493e+01 -1.33835144e+01 4.68176749e+01 | 1.70534493e+01 -1.33835144e+01 4.68176749e+01 7 9.34682238e+00 2.22621357e+01 1.72264900e+01 | 9.34682238e+00 2.22621357e+01 1.72264900e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Pb, PBC = FTT (Configuration in file "config-MgPb-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)) = 250.28859758295474 2^p V(r_1,...,r_N) = 250.28859758295448 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 -3.38013496e+01 -6.04211743e+00 6.82997363e+00 | -3.38013496e+01 -6.04211743e+00 6.82997363e+00 1 3.17491906e+01 2.76562629e+00 4.98480741e+00 | 3.17491906e+01 2.76562629e+00 4.98480741e+00 2 2.03239263e+01 -1.01134949e+01 -6.61157321e+00 | 2.03239263e+01 -1.01134949e+01 -6.61157321e+00 3 -1.82717673e+01 1.33899861e+01 -5.20320783e+00 | -1.82717673e+01 1.33899861e+01 -5.20320783e+00 4 -3.38013496e+01 -6.04211743e+00 6.82997363e+00 | -3.38013496e+01 -6.04211743e+00 6.82997363e+00 5 3.17491906e+01 2.76562629e+00 4.98480741e+00 | 3.17491906e+01 2.76562629e+00 4.98480741e+00 6 2.03239263e+01 -1.01134949e+01 -6.61157321e+00 | 2.03239263e+01 -1.01134949e+01 -6.61157321e+00 7 -1.82717673e+01 1.33899861e+01 -5.20320783e+00 | -1.82717673e+01 1.33899861e+01 -5.20320783e+00 8 -3.38013496e+01 -6.04211743e+00 6.82997363e+00 | -3.38013496e+01 -6.04211743e+00 6.82997363e+00 9 3.17491906e+01 2.76562629e+00 4.98480741e+00 | 3.17491906e+01 2.76562629e+00 4.98480741e+00 10 2.03239263e+01 -1.01134949e+01 -6.61157321e+00 | 2.03239263e+01 -1.01134949e+01 -6.61157321e+00 11 -1.82717673e+01 1.33899861e+01 -5.20320783e+00 | -1.82717673e+01 1.33899861e+01 -5.20320783e+00 12 -3.38013496e+01 -6.04211743e+00 6.82997363e+00 | -3.38013496e+01 -6.04211743e+00 6.82997363e+00 13 3.17491906e+01 2.76562629e+00 4.98480741e+00 | 3.17491906e+01 2.76562629e+00 4.98480741e+00 14 2.03239263e+01 -1.01134949e+01 -6.61157321e+00 | 2.03239263e+01 -1.01134949e+01 -6.61157321e+00 15 -1.82717673e+01 1.33899861e+01 -5.20320783e+00 | -1.82717673e+01 1.33899861e+01 -5.20320783e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Pb, PBC = FTF (Configuration in file "config-MgPb-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)) = 108.23716614488899 2^p V(r_1,...,r_N) = 108.23716614488904 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 -2.47175856e+01 -3.69792316e+00 -3.74037447e+01 | -2.47175856e+01 -3.69792316e+00 -3.74037447e+01 1 2.15894765e+01 1.20612866e+01 -2.32703151e+01 | 2.15894765e+01 1.20612866e+01 -2.32703151e+01 2 5.28917082e+01 2.82232450e+01 1.12135578e+01 | 5.28917082e+01 2.82232450e+01 1.12135578e+01 3 -4.97635991e+01 -3.65866084e+01 4.94605021e+01 | -4.97635991e+01 -3.65866084e+01 4.94605021e+01 4 -2.47175856e+01 -3.69792316e+00 -3.74037447e+01 | -2.47175856e+01 -3.69792316e+00 -3.74037447e+01 5 2.15894765e+01 1.20612866e+01 -2.32703151e+01 | 2.15894765e+01 1.20612866e+01 -2.32703151e+01 6 5.28917082e+01 2.82232450e+01 1.12135578e+01 | 5.28917082e+01 2.82232450e+01 1.12135578e+01 7 -4.97635991e+01 -3.65866084e+01 4.94605021e+01 | -4.97635991e+01 -3.65866084e+01 4.94605021e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mg Pb, PBC = FFT (Configuration in file "config-MgPb-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)) = 66.60957866081262 2^p V(r_1,...,r_N) = 66.60957866081259 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 -3.34152450e+01 -3.70813283e+01 -4.33082623e+00 | -3.34152450e+01 -3.70813283e+01 -4.33082623e+00 1 2.82087661e+01 3.64877814e+01 -1.01095281e+01 | 2.82087661e+01 3.64877814e+01 -1.01095281e+01 2 2.03579576e+01 -1.56597789e+01 7.63603381e+00 | 2.03579576e+01 -1.56597789e+01 7.63603381e+00 3 -1.51514787e+01 1.62533258e+01 6.80432052e+00 | -1.51514787e+01 1.62533258e+01 6.80432052e+00 4 -3.34152450e+01 -3.70813283e+01 -4.33082623e+00 | -3.34152450e+01 -3.70813283e+01 -4.33082623e+00 5 2.82087661e+01 3.64877814e+01 -1.01095281e+01 | 2.82087661e+01 3.64877814e+01 -1.01095281e+01 6 2.03579576e+01 -1.56597789e+01 7.63603381e+00 | 2.03579576e+01 -1.56597789e+01 7.63603381e+00 7 -1.51514787e+01 1.62533258e+01 6.80432052e+00 | -1.51514787e+01 1.62533258e+01 6.80432052e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.