!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 Supported species : O Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 28.45906294621437 2^p V(r_1,...,r_N) = 28.45906294621447 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 5.52893630e+00 -1.67340617e+01 3.48188100e+00 | 5.52893630e+00 -1.67340617e+01 3.48188100e+00 1 -4.00033527e+00 1.16211099e+01 -3.63234470e+00 | -4.00033527e+00 1.16211099e+01 -3.63234470e+00 2 -7.84434653e+00 -3.89383137e+00 -4.72917417e+00 | -7.84434653e+00 -3.89383137e+00 -4.72917417e+00 3 6.31574549e+00 9.00678309e+00 4.87963787e+00 | 6.31574549e+00 9.00678309e+00 4.87963787e+00 4 5.52893630e+00 -1.67340617e+01 3.48188100e+00 | 5.52893630e+00 -1.67340617e+01 3.48188100e+00 5 -4.00033527e+00 1.16211099e+01 -3.63234470e+00 | -4.00033527e+00 1.16211099e+01 -3.63234470e+00 6 -7.84434653e+00 -3.89383137e+00 -4.72917417e+00 | -7.84434653e+00 -3.89383137e+00 -4.72917417e+00 7 6.31574549e+00 9.00678309e+00 4.87963787e+00 | 6.31574549e+00 9.00678309e+00 4.87963787e+00 8 5.52893630e+00 -1.67340617e+01 3.48188100e+00 | 5.52893630e+00 -1.67340617e+01 3.48188100e+00 9 -4.00033527e+00 1.16211099e+01 -3.63234470e+00 | -4.00033527e+00 1.16211099e+01 -3.63234470e+00 10 -7.84434653e+00 -3.89383137e+00 -4.72917417e+00 | -7.84434653e+00 -3.89383137e+00 -4.72917417e+00 11 6.31574549e+00 9.00678309e+00 4.87963787e+00 | 6.31574549e+00 9.00678309e+00 4.87963787e+00 12 5.52893630e+00 -1.67340617e+01 3.48188100e+00 | 5.52893630e+00 -1.67340617e+01 3.48188100e+00 13 -4.00033527e+00 1.16211099e+01 -3.63234470e+00 | -4.00033527e+00 1.16211099e+01 -3.63234470e+00 14 -7.84434653e+00 -3.89383137e+00 -4.72917417e+00 | -7.84434653e+00 -3.89383137e+00 -4.72917417e+00 15 6.31574549e+00 9.00678309e+00 4.87963787e+00 | 6.31574549e+00 9.00678309e+00 4.87963787e+00 16 5.52893630e+00 -1.67340617e+01 3.48188100e+00 | 5.52893630e+00 -1.67340617e+01 3.48188100e+00 17 -4.00033527e+00 1.16211099e+01 -3.63234470e+00 | -4.00033527e+00 1.16211099e+01 -3.63234470e+00 18 -7.84434653e+00 -3.89383137e+00 -4.72917417e+00 | -7.84434653e+00 -3.89383137e+00 -4.72917417e+00 19 6.31574549e+00 9.00678309e+00 4.87963787e+00 | 6.31574549e+00 9.00678309e+00 4.87963787e+00 20 5.52893630e+00 -1.67340617e+01 3.48188100e+00 | 5.52893630e+00 -1.67340617e+01 3.48188100e+00 21 -4.00033527e+00 1.16211099e+01 -3.63234470e+00 | -4.00033527e+00 1.16211099e+01 -3.63234470e+00 22 -7.84434653e+00 -3.89383137e+00 -4.72917417e+00 | -7.84434653e+00 -3.89383137e+00 -4.72917417e+00 23 6.31574549e+00 9.00678309e+00 4.87963787e+00 | 6.31574549e+00 9.00678309e+00 4.87963787e+00 24 5.52893630e+00 -1.67340617e+01 3.48188100e+00 | 5.52893630e+00 -1.67340617e+01 3.48188100e+00 25 -4.00033527e+00 1.16211099e+01 -3.63234470e+00 | -4.00033527e+00 1.16211099e+01 -3.63234470e+00 26 -7.84434653e+00 -3.89383137e+00 -4.72917417e+00 | -7.84434653e+00 -3.89383137e+00 -4.72917417e+00 27 6.31574549e+00 9.00678309e+00 4.87963787e+00 | 6.31574549e+00 9.00678309e+00 4.87963787e+00 28 5.52893630e+00 -1.67340617e+01 3.48188100e+00 | 5.52893630e+00 -1.67340617e+01 3.48188100e+00 29 -4.00033527e+00 1.16211099e+01 -3.63234470e+00 | -4.00033527e+00 1.16211099e+01 -3.63234470e+00 30 -7.84434653e+00 -3.89383137e+00 -4.72917417e+00 | -7.84434653e+00 -3.89383137e+00 -4.72917417e+00 31 6.31574549e+00 9.00678309e+00 4.87963787e+00 | 6.31574549e+00 9.00678309e+00 4.87963787e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 37.1446686464096 2^p V(r_1,...,r_N) = 37.144668646409556 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 9.59734665e+00 1.21242013e+01 -2.64605704e+01 | 9.59734665e+00 1.21242013e+01 -2.64605704e+01 1 -1.76592231e+01 -8.17209695e+00 -2.27486907e+01 | -1.76592231e+01 -8.17209695e+00 -2.27486907e+01 2 -1.43897824e+00 -3.38150415e+00 1.81337047e+01 | -1.43897824e+00 -3.38150415e+00 1.81337047e+01 3 9.50085465e+00 -5.70600242e-01 3.10755565e+01 | 9.50085465e+00 -5.70600242e-01 3.10755565e+01 4 9.59734665e+00 1.21242013e+01 -2.64605704e+01 | 9.59734665e+00 1.21242013e+01 -2.64605704e+01 5 -1.76592231e+01 -8.17209695e+00 -2.27486907e+01 | -1.76592231e+01 -8.17209695e+00 -2.27486907e+01 6 -1.43897824e+00 -3.38150415e+00 1.81337047e+01 | -1.43897824e+00 -3.38150415e+00 1.81337047e+01 7 9.50085465e+00 -5.70600242e-01 3.10755565e+01 | 9.50085465e+00 -5.70600242e-01 3.10755565e+01 8 9.59734665e+00 1.21242013e+01 -2.64605704e+01 | 9.59734665e+00 1.21242013e+01 -2.64605704e+01 9 -1.76592231e+01 -8.17209695e+00 -2.27486907e+01 | -1.76592231e+01 -8.17209695e+00 -2.27486907e+01 10 -1.43897824e+00 -3.38150415e+00 1.81337047e+01 | -1.43897824e+00 -3.38150415e+00 1.81337047e+01 11 9.50085465e+00 -5.70600242e-01 3.10755565e+01 | 9.50085465e+00 -5.70600242e-01 3.10755565e+01 12 9.59734665e+00 1.21242013e+01 -2.64605704e+01 | 9.59734665e+00 1.21242013e+01 -2.64605704e+01 13 -1.76592231e+01 -8.17209695e+00 -2.27486907e+01 | -1.76592231e+01 -8.17209695e+00 -2.27486907e+01 14 -1.43897824e+00 -3.38150415e+00 1.81337047e+01 | -1.43897824e+00 -3.38150415e+00 1.81337047e+01 15 9.50085465e+00 -5.70600242e-01 3.10755565e+01 | 9.50085465e+00 -5.70600242e-01 3.10755565e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 40.961077502789 2^p V(r_1,...,r_N) = 40.96107750278895 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 1.04103849e+01 -2.33421563e+01 -1.68556283e+01 | 1.04103849e+01 -2.33421563e+01 -1.68556283e+01 1 -8.76814610e+00 2.27653487e+01 -4.57078723e+00 | -8.76814610e+00 2.27653487e+01 -4.57078723e+00 2 -1.12806287e+01 -2.60006279e+01 2.97713651e+00 | -1.12806287e+01 -2.60006279e+01 2.97713651e+00 3 9.63838988e+00 2.65774355e+01 1.84492790e+01 | 9.63838988e+00 2.65774355e+01 1.84492790e+01 4 1.04103849e+01 -2.33421563e+01 -1.68556283e+01 | 1.04103849e+01 -2.33421563e+01 -1.68556283e+01 5 -8.76814610e+00 2.27653487e+01 -4.57078723e+00 | -8.76814610e+00 2.27653487e+01 -4.57078723e+00 6 -1.12806287e+01 -2.60006279e+01 2.97713651e+00 | -1.12806287e+01 -2.60006279e+01 2.97713651e+00 7 9.63838988e+00 2.65774355e+01 1.84492790e+01 | 9.63838988e+00 2.65774355e+01 1.84492790e+01 8 1.04103849e+01 -2.33421563e+01 -1.68556283e+01 | 1.04103849e+01 -2.33421563e+01 -1.68556283e+01 9 -8.76814610e+00 2.27653487e+01 -4.57078723e+00 | -8.76814610e+00 2.27653487e+01 -4.57078723e+00 10 -1.12806287e+01 -2.60006279e+01 2.97713651e+00 | -1.12806287e+01 -2.60006279e+01 2.97713651e+00 11 9.63838988e+00 2.65774355e+01 1.84492790e+01 | 9.63838988e+00 2.65774355e+01 1.84492790e+01 12 1.04103849e+01 -2.33421563e+01 -1.68556283e+01 | 1.04103849e+01 -2.33421563e+01 -1.68556283e+01 13 -8.76814610e+00 2.27653487e+01 -4.57078723e+00 | -8.76814610e+00 2.27653487e+01 -4.57078723e+00 14 -1.12806287e+01 -2.60006279e+01 2.97713651e+00 | -1.12806287e+01 -2.60006279e+01 2.97713651e+00 15 9.63838988e+00 2.65774355e+01 1.84492790e+01 | 9.63838988e+00 2.65774355e+01 1.84492790e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 28.70988648180745 2^p V(r_1,...,r_N) = 28.709886481807484 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 2.24865132e+00 -2.48835400e+01 -1.86062576e+01 | 2.24865132e+00 -2.48835400e+01 -1.86062576e+01 1 5.26000062e+00 1.54414696e+01 -1.03328695e+01 | 5.26000062e+00 1.54414696e+01 -1.03328695e+01 2 9.50850463e+00 -1.43183402e+01 1.05136586e+01 | 9.50850463e+00 -1.43183402e+01 1.05136586e+01 3 -1.70171566e+01 2.37604107e+01 1.84254685e+01 | -1.70171566e+01 2.37604107e+01 1.84254685e+01 4 2.24865132e+00 -2.48835400e+01 -1.86062576e+01 | 2.24865132e+00 -2.48835400e+01 -1.86062576e+01 5 5.26000062e+00 1.54414696e+01 -1.03328695e+01 | 5.26000062e+00 1.54414696e+01 -1.03328695e+01 6 9.50850463e+00 -1.43183402e+01 1.05136586e+01 | 9.50850463e+00 -1.43183402e+01 1.05136586e+01 7 -1.70171566e+01 2.37604107e+01 1.84254685e+01 | -1.70171566e+01 2.37604107e+01 1.84254685e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 40.77120202456871 2^p V(r_1,...,r_N) = 40.771202024568765 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 -2.38491638e+01 1.51094546e+01 -5.87660671e+00 | -2.38491638e+01 1.51094546e+01 -5.87660671e+00 1 2.05221692e+01 -1.00900086e+01 -1.46357791e+01 | 2.05221692e+01 -1.00900086e+01 -1.46357791e+01 2 1.98494793e+01 4.32236989e+00 9.19029917e+00 | 1.98494793e+01 4.32236989e+00 9.19029917e+00 3 -1.65224848e+01 -9.34181590e+00 1.13220867e+01 | -1.65224848e+01 -9.34181590e+00 1.13220867e+01 4 -2.38491638e+01 1.51094546e+01 -5.87660671e+00 | -2.38491638e+01 1.51094546e+01 -5.87660671e+00 5 2.05221692e+01 -1.00900086e+01 -1.46357791e+01 | 2.05221692e+01 -1.00900086e+01 -1.46357791e+01 6 1.98494793e+01 4.32236989e+00 9.19029917e+00 | 1.98494793e+01 4.32236989e+00 9.19029917e+00 7 -1.65224848e+01 -9.34181590e+00 1.13220867e+01 | -1.65224848e+01 -9.34181590e+00 1.13220867e+01 8 -2.38491638e+01 1.51094546e+01 -5.87660671e+00 | -2.38491638e+01 1.51094546e+01 -5.87660671e+00 9 2.05221692e+01 -1.00900086e+01 -1.46357791e+01 | 2.05221692e+01 -1.00900086e+01 -1.46357791e+01 10 1.98494793e+01 4.32236989e+00 9.19029917e+00 | 1.98494793e+01 4.32236989e+00 9.19029917e+00 11 -1.65224848e+01 -9.34181590e+00 1.13220867e+01 | -1.65224848e+01 -9.34181590e+00 1.13220867e+01 12 -2.38491638e+01 1.51094546e+01 -5.87660671e+00 | -2.38491638e+01 1.51094546e+01 -5.87660671e+00 13 2.05221692e+01 -1.00900086e+01 -1.46357791e+01 | 2.05221692e+01 -1.00900086e+01 -1.46357791e+01 14 1.98494793e+01 4.32236989e+00 9.19029917e+00 | 1.98494793e+01 4.32236989e+00 9.19029917e+00 15 -1.65224848e+01 -9.34181590e+00 1.13220867e+01 | -1.65224848e+01 -9.34181590e+00 1.13220867e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30.993732611658185 2^p V(r_1,...,r_N) = 30.99373261165821 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 -1.80211273e+01 -1.15773059e+00 -2.52601601e+01 | -1.80211273e+01 -1.15773059e+00 -2.52601601e+01 1 1.49735927e+01 -1.05651435e+01 -1.80885927e+01 | 1.49735927e+01 -1.05651435e+01 -1.80885927e+01 2 1.83612297e+01 4.48908589e+00 2.73563635e+01 | 1.83612297e+01 4.48908589e+00 2.73563635e+01 3 -1.53136952e+01 7.23378817e+00 1.59923894e+01 | -1.53136952e+01 7.23378817e+00 1.59923894e+01 4 -1.80211273e+01 -1.15773059e+00 -2.52601601e+01 | -1.80211273e+01 -1.15773059e+00 -2.52601601e+01 5 1.49735927e+01 -1.05651435e+01 -1.80885927e+01 | 1.49735927e+01 -1.05651435e+01 -1.80885927e+01 6 1.83612297e+01 4.48908589e+00 2.73563635e+01 | 1.83612297e+01 4.48908589e+00 2.73563635e+01 7 -1.53136952e+01 7.23378817e+00 1.59923894e+01 | -1.53136952e+01 7.23378817e+00 1.59923894e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20.24239385928908 2^p V(r_1,...,r_N) = 20.24239385928909 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 -1.20184119e+01 -1.67135650e+01 9.77813121e-01 | -1.20184119e+01 -1.67135650e+01 9.77813121e-01 1 1.71775351e+01 1.83447788e+01 1.06574990e+01 | 1.71775351e+01 1.83447788e+01 1.06574990e+01 2 8.04912692e+00 -1.54916511e+01 -1.37722656e+01 | 8.04912692e+00 -1.54916511e+01 -1.37722656e+01 3 -1.32082501e+01 1.38604373e+01 2.13695348e+00 | -1.32082501e+01 1.38604373e+01 2.13695348e+00 4 -1.20184119e+01 -1.67135650e+01 9.77813121e-01 | -1.20184119e+01 -1.67135650e+01 9.77813121e-01 5 1.71775351e+01 1.83447788e+01 1.06574990e+01 | 1.71775351e+01 1.83447788e+01 1.06574990e+01 6 8.04912692e+00 -1.54916511e+01 -1.37722656e+01 | 8.04912692e+00 -1.54916511e+01 -1.37722656e+01 7 -1.32082501e+01 1.38604373e+01 2.13695348e+00 | -1.32082501e+01 1.38604373e+01 2.13695348e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTT (Configuration in file "config-Ti-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)) = 104.25518579029753 2^p V(r_1,...,r_N) = 104.2551857902975 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 -7.08651037e-01 5.18102488e-01 -3.32452548e-01 | -7.08651037e-01 5.18102488e-01 -3.32452548e-01 1 3.77633032e-01 9.00635375e-01 5.50974616e-01 | 3.77633032e-01 9.00635375e-01 5.50974616e-01 2 -3.84785596e-01 -7.24571678e-01 -7.26925448e-01 | -3.84785596e-01 -7.24571678e-01 -7.26925448e-01 3 7.15803601e-01 -6.94166184e-01 5.08403380e-01 | 7.15803601e-01 -6.94166184e-01 5.08403380e-01 4 -7.08651037e-01 5.18102488e-01 -3.32452548e-01 | -7.08651037e-01 5.18102488e-01 -3.32452548e-01 5 3.77633032e-01 9.00635375e-01 5.50974616e-01 | 3.77633032e-01 9.00635375e-01 5.50974616e-01 6 -3.84785596e-01 -7.24571678e-01 -7.26925448e-01 | -3.84785596e-01 -7.24571678e-01 -7.26925448e-01 7 7.15803601e-01 -6.94166184e-01 5.08403380e-01 | 7.15803601e-01 -6.94166184e-01 5.08403380e-01 8 -7.08651037e-01 5.18102488e-01 -3.32452548e-01 | -7.08651037e-01 5.18102488e-01 -3.32452548e-01 9 3.77633032e-01 9.00635375e-01 5.50974616e-01 | 3.77633032e-01 9.00635375e-01 5.50974616e-01 10 -3.84785596e-01 -7.24571678e-01 -7.26925448e-01 | -3.84785596e-01 -7.24571678e-01 -7.26925448e-01 11 7.15803601e-01 -6.94166184e-01 5.08403380e-01 | 7.15803601e-01 -6.94166184e-01 5.08403380e-01 12 -7.08651037e-01 5.18102488e-01 -3.32452548e-01 | -7.08651037e-01 5.18102488e-01 -3.32452548e-01 13 3.77633032e-01 9.00635375e-01 5.50974616e-01 | 3.77633032e-01 9.00635375e-01 5.50974616e-01 14 -3.84785596e-01 -7.24571678e-01 -7.26925448e-01 | -3.84785596e-01 -7.24571678e-01 -7.26925448e-01 15 7.15803601e-01 -6.94166184e-01 5.08403380e-01 | 7.15803601e-01 -6.94166184e-01 5.08403380e-01 16 -7.08651037e-01 5.18102488e-01 -3.32452548e-01 | -7.08651037e-01 5.18102488e-01 -3.32452548e-01 17 3.77633032e-01 9.00635375e-01 5.50974616e-01 | 3.77633032e-01 9.00635375e-01 5.50974616e-01 18 -3.84785596e-01 -7.24571678e-01 -7.26925448e-01 | -3.84785596e-01 -7.24571678e-01 -7.26925448e-01 19 7.15803601e-01 -6.94166184e-01 5.08403380e-01 | 7.15803601e-01 -6.94166184e-01 5.08403380e-01 20 -7.08651037e-01 5.18102488e-01 -3.32452548e-01 | -7.08651037e-01 5.18102488e-01 -3.32452548e-01 21 3.77633032e-01 9.00635375e-01 5.50974616e-01 | 3.77633032e-01 9.00635375e-01 5.50974616e-01 22 -3.84785596e-01 -7.24571678e-01 -7.26925448e-01 | -3.84785596e-01 -7.24571678e-01 -7.26925448e-01 23 7.15803601e-01 -6.94166184e-01 5.08403380e-01 | 7.15803601e-01 -6.94166184e-01 5.08403380e-01 24 -7.08651037e-01 5.18102488e-01 -3.32452548e-01 | -7.08651037e-01 5.18102488e-01 -3.32452548e-01 25 3.77633032e-01 9.00635375e-01 5.50974616e-01 | 3.77633032e-01 9.00635375e-01 5.50974616e-01 26 -3.84785596e-01 -7.24571678e-01 -7.26925448e-01 | -3.84785596e-01 -7.24571678e-01 -7.26925448e-01 27 7.15803601e-01 -6.94166184e-01 5.08403380e-01 | 7.15803601e-01 -6.94166184e-01 5.08403380e-01 28 -7.08651037e-01 5.18102488e-01 -3.32452548e-01 | -7.08651037e-01 5.18102488e-01 -3.32452548e-01 29 3.77633032e-01 9.00635375e-01 5.50974616e-01 | 3.77633032e-01 9.00635375e-01 5.50974616e-01 30 -3.84785596e-01 -7.24571678e-01 -7.26925448e-01 | -3.84785596e-01 -7.24571678e-01 -7.26925448e-01 31 7.15803601e-01 -6.94166184e-01 5.08403380e-01 | 7.15803601e-01 -6.94166184e-01 5.08403380e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-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)) = 24.752960648255865 2^p V(r_1,...,r_N) = 24.752960648255872 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 -2.55066086e-01 3.86144364e-01 7.33563692e-01 | -2.55066086e-01 3.86144364e-01 7.33563692e-01 1 -6.63271568e-01 3.66863916e-01 1.46126672e+00 | -6.63271568e-01 3.66863916e-01 1.46126672e+00 2 5.48980018e-01 -1.66895281e-01 -1.27128292e+00 | 5.48980018e-01 -1.66895281e-01 -1.27128292e+00 3 3.69357636e-01 -5.86112998e-01 -9.23547488e-01 | 3.69357636e-01 -5.86112998e-01 -9.23547488e-01 4 -2.55066086e-01 3.86144364e-01 7.33563692e-01 | -2.55066086e-01 3.86144364e-01 7.33563692e-01 5 -6.63271568e-01 3.66863916e-01 1.46126672e+00 | -6.63271568e-01 3.66863916e-01 1.46126672e+00 6 5.48980018e-01 -1.66895281e-01 -1.27128292e+00 | 5.48980018e-01 -1.66895281e-01 -1.27128292e+00 7 3.69357636e-01 -5.86112998e-01 -9.23547488e-01 | 3.69357636e-01 -5.86112998e-01 -9.23547488e-01 8 -2.55066086e-01 3.86144364e-01 7.33563692e-01 | -2.55066086e-01 3.86144364e-01 7.33563692e-01 9 -6.63271568e-01 3.66863916e-01 1.46126672e+00 | -6.63271568e-01 3.66863916e-01 1.46126672e+00 10 5.48980018e-01 -1.66895281e-01 -1.27128292e+00 | 5.48980018e-01 -1.66895281e-01 -1.27128292e+00 11 3.69357636e-01 -5.86112998e-01 -9.23547488e-01 | 3.69357636e-01 -5.86112998e-01 -9.23547488e-01 12 -2.55066086e-01 3.86144364e-01 7.33563692e-01 | -2.55066086e-01 3.86144364e-01 7.33563692e-01 13 -6.63271568e-01 3.66863916e-01 1.46126672e+00 | -6.63271568e-01 3.66863916e-01 1.46126672e+00 14 5.48980018e-01 -1.66895281e-01 -1.27128292e+00 | 5.48980018e-01 -1.66895281e-01 -1.27128292e+00 15 3.69357636e-01 -5.86112998e-01 -9.23547488e-01 | 3.69357636e-01 -5.86112998e-01 -9.23547488e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-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)) = 25.39530046649984 2^p V(r_1,...,r_N) = 25.395300466499833 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 1.38705350e-01 1.21520650e+00 7.07364969e-01 | 1.38705350e-01 1.21520650e+00 7.07364969e-01 1 -1.50784478e-01 -1.16219839e+00 -7.19705294e-01 | -1.50784478e-01 -1.16219839e+00 -7.19705294e-01 2 2.39204689e-01 9.87985955e-01 5.21362961e-01 | 2.39204689e-01 9.87985955e-01 5.21362961e-01 3 -2.27125561e-01 -1.04099406e+00 -5.09022635e-01 | -2.27125561e-01 -1.04099406e+00 -5.09022635e-01 4 1.38705350e-01 1.21520650e+00 7.07364969e-01 | 1.38705350e-01 1.21520650e+00 7.07364969e-01 5 -1.50784478e-01 -1.16219839e+00 -7.19705294e-01 | -1.50784478e-01 -1.16219839e+00 -7.19705294e-01 6 2.39204689e-01 9.87985955e-01 5.21362961e-01 | 2.39204689e-01 9.87985955e-01 5.21362961e-01 7 -2.27125561e-01 -1.04099406e+00 -5.09022635e-01 | -2.27125561e-01 -1.04099406e+00 -5.09022635e-01 8 1.38705350e-01 1.21520650e+00 7.07364969e-01 | 1.38705350e-01 1.21520650e+00 7.07364969e-01 9 -1.50784478e-01 -1.16219839e+00 -7.19705294e-01 | -1.50784478e-01 -1.16219839e+00 -7.19705294e-01 10 2.39204689e-01 9.87985955e-01 5.21362961e-01 | 2.39204689e-01 9.87985955e-01 5.21362961e-01 11 -2.27125561e-01 -1.04099406e+00 -5.09022635e-01 | -2.27125561e-01 -1.04099406e+00 -5.09022635e-01 12 1.38705350e-01 1.21520650e+00 7.07364969e-01 | 1.38705350e-01 1.21520650e+00 7.07364969e-01 13 -1.50784478e-01 -1.16219839e+00 -7.19705294e-01 | -1.50784478e-01 -1.16219839e+00 -7.19705294e-01 14 2.39204689e-01 9.87985955e-01 5.21362961e-01 | 2.39204689e-01 9.87985955e-01 5.21362961e-01 15 -2.27125561e-01 -1.04099406e+00 -5.09022635e-01 | -2.27125561e-01 -1.04099406e+00 -5.09022635e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.853980116361271 2^p V(r_1,...,r_N) = 4.85398011636127 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 -2.00570866e-01 1.41137998e+00 1.26422863e+00 | -2.00570866e-01 1.41137998e+00 1.26422863e+00 1 -1.32718131e-02 -1.16833658e+00 1.27192785e+00 | -1.32718131e-02 -1.16833658e+00 1.27192785e+00 2 3.49967521e-02 1.24396547e+00 -8.95646995e-01 | 3.49967521e-02 1.24396547e+00 -8.95646995e-01 3 1.78845927e-01 -1.48700887e+00 -1.64050948e+00 | 1.78845927e-01 -1.48700887e+00 -1.64050948e+00 4 -2.00570866e-01 1.41137998e+00 1.26422863e+00 | -2.00570866e-01 1.41137998e+00 1.26422863e+00 5 -1.32718131e-02 -1.16833658e+00 1.27192785e+00 | -1.32718131e-02 -1.16833658e+00 1.27192785e+00 6 3.49967521e-02 1.24396547e+00 -8.95646995e-01 | 3.49967521e-02 1.24396547e+00 -8.95646995e-01 7 1.78845927e-01 -1.48700887e+00 -1.64050948e+00 | 1.78845927e-01 -1.48700887e+00 -1.64050948e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-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)) = 26.161010905337186 2^p V(r_1,...,r_N) = 26.16101090533719 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 1.00267914e+00 -3.02318698e-01 2.28041841e-02 | 1.00267914e+00 -3.02318698e-01 2.28041841e-02 1 -8.27881898e-01 3.54241323e-01 1.28228634e-01 | -8.27881898e-01 3.54241323e-01 1.28228634e-01 2 -1.27499984e+00 3.38478136e-01 -4.16433208e-01 | -1.27499984e+00 3.38478136e-01 -4.16433208e-01 3 1.10020260e+00 -3.90400761e-01 2.65400390e-01 | 1.10020260e+00 -3.90400761e-01 2.65400390e-01 4 1.00267914e+00 -3.02318698e-01 2.28041841e-02 | 1.00267914e+00 -3.02318698e-01 2.28041841e-02 5 -8.27881898e-01 3.54241323e-01 1.28228634e-01 | -8.27881898e-01 3.54241323e-01 1.28228634e-01 6 -1.27499984e+00 3.38478136e-01 -4.16433208e-01 | -1.27499984e+00 3.38478136e-01 -4.16433208e-01 7 1.10020260e+00 -3.90400761e-01 2.65400390e-01 | 1.10020260e+00 -3.90400761e-01 2.65400390e-01 8 1.00267914e+00 -3.02318698e-01 2.28041841e-02 | 1.00267914e+00 -3.02318698e-01 2.28041841e-02 9 -8.27881898e-01 3.54241323e-01 1.28228634e-01 | -8.27881898e-01 3.54241323e-01 1.28228634e-01 10 -1.27499984e+00 3.38478136e-01 -4.16433208e-01 | -1.27499984e+00 3.38478136e-01 -4.16433208e-01 11 1.10020260e+00 -3.90400761e-01 2.65400390e-01 | 1.10020260e+00 -3.90400761e-01 2.65400390e-01 12 1.00267914e+00 -3.02318698e-01 2.28041841e-02 | 1.00267914e+00 -3.02318698e-01 2.28041841e-02 13 -8.27881898e-01 3.54241323e-01 1.28228634e-01 | -8.27881898e-01 3.54241323e-01 1.28228634e-01 14 -1.27499984e+00 3.38478136e-01 -4.16433208e-01 | -1.27499984e+00 3.38478136e-01 -4.16433208e-01 15 1.10020260e+00 -3.90400761e-01 2.65400390e-01 | 1.10020260e+00 -3.90400761e-01 2.65400390e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-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)) = 4.585360139411107 2^p V(r_1,...,r_N) = 4.585360139411106 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 1.29848942e+00 1.99282948e-02 1.28747295e+00 | 1.29848942e+00 1.99282948e-02 1.28747295e+00 1 -1.52121453e+00 -2.60161291e-01 1.33440486e+00 | -1.52121453e+00 -2.60161291e-01 1.33440486e+00 2 -1.23745995e+00 -1.38736274e-02 -1.11237783e+00 | -1.23745995e+00 -1.38736274e-02 -1.11237783e+00 3 1.46018505e+00 2.54106623e-01 -1.50949998e+00 | 1.46018505e+00 2.54106623e-01 -1.50949998e+00 4 1.29848942e+00 1.99282948e-02 1.28747295e+00 | 1.29848942e+00 1.99282948e-02 1.28747295e+00 5 -1.52121453e+00 -2.60161291e-01 1.33440486e+00 | -1.52121453e+00 -2.60161291e-01 1.33440486e+00 6 -1.23745995e+00 -1.38736274e-02 -1.11237783e+00 | -1.23745995e+00 -1.38736274e-02 -1.11237783e+00 7 1.46018505e+00 2.54106623e-01 -1.50949998e+00 | 1.46018505e+00 2.54106623e-01 -1.50949998e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-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)) = 5.176216704988706 2^p V(r_1,...,r_N) = 5.176216704988706 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 1.49042830e+00 1.25154432e+00 3.82001579e-01 | 1.49042830e+00 1.25154432e+00 3.82001579e-01 1 -1.19437969e+00 -1.41682335e+00 -3.48720739e-01 | -1.19437969e+00 -1.41682335e+00 -3.48720739e-01 2 -1.43502576e+00 1.17367943e+00 3.23232305e-02 | -1.43502576e+00 1.17367943e+00 3.23232305e-02 3 1.13897715e+00 -1.00840041e+00 -6.56040711e-02 | 1.13897715e+00 -1.00840041e+00 -6.56040711e-02 4 1.49042830e+00 1.25154432e+00 3.82001579e-01 | 1.49042830e+00 1.25154432e+00 3.82001579e-01 5 -1.19437969e+00 -1.41682335e+00 -3.48720739e-01 | -1.19437969e+00 -1.41682335e+00 -3.48720739e-01 6 -1.43502576e+00 1.17367943e+00 3.23232305e-02 | -1.43502576e+00 1.17367943e+00 3.23232305e-02 7 1.13897715e+00 -1.00840041e+00 -6.56040711e-02 | 1.13897715e+00 -1.00840041e+00 -6.56040711e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Ti, PBC = TTT (Configuration in file "config-OTi-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)) = -111.16490963772937 2^p V(r_1,...,r_N) = -111.16490963772915 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 4.54196432e+00 -1.28684841e+01 -1.15958330e+01 | 4.54196432e+00 -1.28684841e+01 -1.15958330e+01 1 3.31293320e-01 -4.13967033e-01 1.10279931e+00 | 3.31293320e-01 -4.13967033e-01 1.10279931e+00 2 4.29192577e-01 1.08080965e-01 -1.35409291e+00 | 4.29192577e-01 1.08080965e-01 -1.35409291e+00 3 -5.30245022e+00 1.31743702e+01 1.18471266e+01 | -5.30245022e+00 1.31743702e+01 1.18471266e+01 4 4.54196432e+00 -1.28684841e+01 -1.15958330e+01 | 4.54196432e+00 -1.28684841e+01 -1.15958330e+01 5 3.31293320e-01 -4.13967033e-01 1.10279931e+00 | 3.31293320e-01 -4.13967033e-01 1.10279931e+00 6 4.29192577e-01 1.08080965e-01 -1.35409291e+00 | 4.29192577e-01 1.08080965e-01 -1.35409291e+00 7 -5.30245022e+00 1.31743702e+01 1.18471266e+01 | -5.30245022e+00 1.31743702e+01 1.18471266e+01 8 4.54196432e+00 -1.28684841e+01 -1.15958330e+01 | 4.54196432e+00 -1.28684841e+01 -1.15958330e+01 9 3.31293320e-01 -4.13967033e-01 1.10279931e+00 | 3.31293320e-01 -4.13967033e-01 1.10279931e+00 10 4.29192577e-01 1.08080965e-01 -1.35409291e+00 | 4.29192577e-01 1.08080965e-01 -1.35409291e+00 11 -5.30245022e+00 1.31743702e+01 1.18471266e+01 | -5.30245022e+00 1.31743702e+01 1.18471266e+01 12 4.54196432e+00 -1.28684841e+01 -1.15958330e+01 | 4.54196432e+00 -1.28684841e+01 -1.15958330e+01 13 3.31293320e-01 -4.13967033e-01 1.10279931e+00 | 3.31293320e-01 -4.13967033e-01 1.10279931e+00 14 4.29192577e-01 1.08080965e-01 -1.35409291e+00 | 4.29192577e-01 1.08080965e-01 -1.35409291e+00 15 -5.30245022e+00 1.31743702e+01 1.18471266e+01 | -5.30245022e+00 1.31743702e+01 1.18471266e+01 16 4.54196432e+00 -1.28684841e+01 -1.15958330e+01 | 4.54196432e+00 -1.28684841e+01 -1.15958330e+01 17 3.31293320e-01 -4.13967033e-01 1.10279931e+00 | 3.31293320e-01 -4.13967033e-01 1.10279931e+00 18 4.29192577e-01 1.08080965e-01 -1.35409291e+00 | 4.29192577e-01 1.08080965e-01 -1.35409291e+00 19 -5.30245022e+00 1.31743702e+01 1.18471266e+01 | -5.30245022e+00 1.31743702e+01 1.18471266e+01 20 4.54196432e+00 -1.28684841e+01 -1.15958330e+01 | 4.54196432e+00 -1.28684841e+01 -1.15958330e+01 21 3.31293320e-01 -4.13967033e-01 1.10279931e+00 | 3.31293320e-01 -4.13967033e-01 1.10279931e+00 22 4.29192577e-01 1.08080965e-01 -1.35409291e+00 | 4.29192577e-01 1.08080965e-01 -1.35409291e+00 23 -5.30245022e+00 1.31743702e+01 1.18471266e+01 | -5.30245022e+00 1.31743702e+01 1.18471266e+01 24 4.54196432e+00 -1.28684841e+01 -1.15958330e+01 | 4.54196432e+00 -1.28684841e+01 -1.15958330e+01 25 3.31293320e-01 -4.13967033e-01 1.10279931e+00 | 3.31293320e-01 -4.13967033e-01 1.10279931e+00 26 4.29192577e-01 1.08080965e-01 -1.35409291e+00 | 4.29192577e-01 1.08080965e-01 -1.35409291e+00 27 -5.30245022e+00 1.31743702e+01 1.18471266e+01 | -5.30245022e+00 1.31743702e+01 1.18471266e+01 28 4.54196432e+00 -1.28684841e+01 -1.15958330e+01 | 4.54196432e+00 -1.28684841e+01 -1.15958330e+01 29 3.31293320e-01 -4.13967033e-01 1.10279931e+00 | 3.31293320e-01 -4.13967033e-01 1.10279931e+00 30 4.29192577e-01 1.08080965e-01 -1.35409291e+00 | 4.29192577e-01 1.08080965e-01 -1.35409291e+00 31 -5.30245022e+00 1.31743702e+01 1.18471266e+01 | -5.30245022e+00 1.31743702e+01 1.18471266e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Ti, PBC = TTF (Configuration in file "config-OTi-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)) = -21.280159871545983 2^p V(r_1,...,r_N) = -21.28015987154596 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 -1.07071934e+01 1.13655103e+01 -1.46713501e+00 | -1.07071934e+01 1.13655103e+01 -1.46713501e+00 1 1.11059096e+01 -1.11895306e+01 -2.04229835e+00 | 1.11059096e+01 -1.11895306e+01 -2.04229835e+00 2 -4.27111465e-01 -3.02945201e-01 1.79112388e+00 | -4.27111465e-01 -3.02945201e-01 1.79112388e+00 3 2.83952787e-02 1.26965475e-01 1.71830949e+00 | 2.83952787e-02 1.26965475e-01 1.71830949e+00 4 -1.07071934e+01 1.13655103e+01 -1.46713501e+00 | -1.07071934e+01 1.13655103e+01 -1.46713501e+00 5 1.11059096e+01 -1.11895306e+01 -2.04229835e+00 | 1.11059096e+01 -1.11895306e+01 -2.04229835e+00 6 -4.27111465e-01 -3.02945201e-01 1.79112388e+00 | -4.27111465e-01 -3.02945201e-01 1.79112388e+00 7 2.83952787e-02 1.26965475e-01 1.71830949e+00 | 2.83952787e-02 1.26965475e-01 1.71830949e+00 8 -1.07071934e+01 1.13655103e+01 -1.46713501e+00 | -1.07071934e+01 1.13655103e+01 -1.46713501e+00 9 1.11059096e+01 -1.11895306e+01 -2.04229835e+00 | 1.11059096e+01 -1.11895306e+01 -2.04229835e+00 10 -4.27111465e-01 -3.02945201e-01 1.79112388e+00 | -4.27111465e-01 -3.02945201e-01 1.79112388e+00 11 2.83952787e-02 1.26965475e-01 1.71830949e+00 | 2.83952787e-02 1.26965475e-01 1.71830949e+00 12 -1.07071934e+01 1.13655103e+01 -1.46713501e+00 | -1.07071934e+01 1.13655103e+01 -1.46713501e+00 13 1.11059096e+01 -1.11895306e+01 -2.04229835e+00 | 1.11059096e+01 -1.11895306e+01 -2.04229835e+00 14 -4.27111465e-01 -3.02945201e-01 1.79112388e+00 | -4.27111465e-01 -3.02945201e-01 1.79112388e+00 15 2.83952787e-02 1.26965475e-01 1.71830949e+00 | 2.83952787e-02 1.26965475e-01 1.71830949e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Ti, PBC = TFT (Configuration in file "config-OTi-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)) = -23.78763172735507 2^p V(r_1,...,r_N) = -23.787631727355087 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 -2.52109105e+00 -3.70093196e+00 -5.74567080e+00 | -2.52109105e+00 -3.70093196e+00 -5.74567080e+00 1 -6.12845633e-01 1.46227687e+00 7.14041816e-01 | -6.12845633e-01 1.46227687e+00 7.14041816e-01 2 2.63528466e+00 7.22693993e-01 5.90236630e+00 | 2.63528466e+00 7.22693993e-01 5.90236630e+00 3 4.98652027e-01 1.51596109e+00 -8.70737317e-01 | 4.98652027e-01 1.51596109e+00 -8.70737317e-01 4 -2.52109105e+00 -3.70093196e+00 -5.74567080e+00 | -2.52109105e+00 -3.70093196e+00 -5.74567080e+00 5 -6.12845633e-01 1.46227687e+00 7.14041816e-01 | -6.12845633e-01 1.46227687e+00 7.14041816e-01 6 2.63528466e+00 7.22693993e-01 5.90236630e+00 | 2.63528466e+00 7.22693993e-01 5.90236630e+00 7 4.98652027e-01 1.51596109e+00 -8.70737317e-01 | 4.98652027e-01 1.51596109e+00 -8.70737317e-01 8 -2.52109105e+00 -3.70093196e+00 -5.74567080e+00 | -2.52109105e+00 -3.70093196e+00 -5.74567080e+00 9 -6.12845633e-01 1.46227687e+00 7.14041816e-01 | -6.12845633e-01 1.46227687e+00 7.14041816e-01 10 2.63528466e+00 7.22693993e-01 5.90236630e+00 | 2.63528466e+00 7.22693993e-01 5.90236630e+00 11 4.98652027e-01 1.51596109e+00 -8.70737317e-01 | 4.98652027e-01 1.51596109e+00 -8.70737317e-01 12 -2.52109105e+00 -3.70093196e+00 -5.74567080e+00 | -2.52109105e+00 -3.70093196e+00 -5.74567080e+00 13 -6.12845633e-01 1.46227687e+00 7.14041816e-01 | -6.12845633e-01 1.46227687e+00 7.14041816e-01 14 2.63528466e+00 7.22693993e-01 5.90236630e+00 | 2.63528466e+00 7.22693993e-01 5.90236630e+00 15 4.98652027e-01 1.51596109e+00 -8.70737317e-01 | 4.98652027e-01 1.51596109e+00 -8.70737317e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Ti, PBC = TFF (Configuration in file "config-OTi-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)) = 14.649679877249083 2^p V(r_1,...,r_N) = 14.649679877249074 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 -1.39139601e+00 -5.99828544e+00 -6.93207089e+00 | -1.39139601e+00 -5.99828544e+00 -6.93207089e+00 1 5.80905752e-01 1.19188755e+01 -1.03471198e+01 | 5.80905752e-01 1.19188755e+01 -1.03471198e+01 2 1.06631239e+00 -1.17098968e+01 1.11965826e+01 | 1.06631239e+00 -1.17098968e+01 1.11965826e+01 3 -2.55822133e-01 5.78930679e+00 6.08260810e+00 | -2.55822133e-01 5.78930679e+00 6.08260810e+00 4 -1.39139601e+00 -5.99828544e+00 -6.93207089e+00 | -1.39139601e+00 -5.99828544e+00 -6.93207089e+00 5 5.80905752e-01 1.19188755e+01 -1.03471198e+01 | 5.80905752e-01 1.19188755e+01 -1.03471198e+01 6 1.06631239e+00 -1.17098968e+01 1.11965826e+01 | 1.06631239e+00 -1.17098968e+01 1.11965826e+01 7 -2.55822133e-01 5.78930679e+00 6.08260810e+00 | -2.55822133e-01 5.78930679e+00 6.08260810e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Ti, PBC = FTT (Configuration in file "config-OTi-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)) = -27.388714309607877 2^p V(r_1,...,r_N) = -27.388714309607867 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 -2.01840530e+00 8.44591983e-02 -5.30397811e-01 | -2.01840530e+00 8.44591983e-02 -5.30397811e-01 1 4.59551226e-01 -2.25040599e-01 2.94580912e-02 | 4.59551226e-01 -2.25040599e-01 2.94580912e-02 2 2.89989174e+00 1.21446725e-01 6.69527040e-01 | 2.89989174e+00 1.21446725e-01 6.69527040e-01 3 -1.34103766e+00 1.91346765e-02 -1.68587320e-01 | -1.34103766e+00 1.91346765e-02 -1.68587320e-01 4 -2.01840530e+00 8.44591983e-02 -5.30397811e-01 | -2.01840530e+00 8.44591983e-02 -5.30397811e-01 5 4.59551226e-01 -2.25040599e-01 2.94580912e-02 | 4.59551226e-01 -2.25040599e-01 2.94580912e-02 6 2.89989174e+00 1.21446725e-01 6.69527040e-01 | 2.89989174e+00 1.21446725e-01 6.69527040e-01 7 -1.34103766e+00 1.91346765e-02 -1.68587320e-01 | -1.34103766e+00 1.91346765e-02 -1.68587320e-01 8 -2.01840530e+00 8.44591983e-02 -5.30397811e-01 | -2.01840530e+00 8.44591983e-02 -5.30397811e-01 9 4.59551226e-01 -2.25040599e-01 2.94580912e-02 | 4.59551226e-01 -2.25040599e-01 2.94580912e-02 10 2.89989174e+00 1.21446725e-01 6.69527040e-01 | 2.89989174e+00 1.21446725e-01 6.69527040e-01 11 -1.34103766e+00 1.91346765e-02 -1.68587320e-01 | -1.34103766e+00 1.91346765e-02 -1.68587320e-01 12 -2.01840530e+00 8.44591983e-02 -5.30397811e-01 | -2.01840530e+00 8.44591983e-02 -5.30397811e-01 13 4.59551226e-01 -2.25040599e-01 2.94580912e-02 | 4.59551226e-01 -2.25040599e-01 2.94580912e-02 14 2.89989174e+00 1.21446725e-01 6.69527040e-01 | 2.89989174e+00 1.21446725e-01 6.69527040e-01 15 -1.34103766e+00 1.91346765e-02 -1.68587320e-01 | -1.34103766e+00 1.91346765e-02 -1.68587320e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Ti, PBC = FTF (Configuration in file "config-OTi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10.498468308601367 2^p V(r_1,...,r_N) = 10.498468308601366 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 -2.31188157e+01 7.09438189e+00 -8.84237196e+00 | -2.31188157e+01 7.09438189e+00 -8.84237196e+00 1 1.86740725e+01 -7.75920688e+00 -1.07348400e+01 | 1.86740725e+01 -7.75920688e+00 -1.07348400e+01 2 3.25612152e+00 2.15318591e+00 9.51748219e+00 | 3.25612152e+00 2.15318591e+00 9.51748219e+00 3 1.18862162e+00 -1.48836092e+00 1.00597298e+01 | 1.18862162e+00 -1.48836092e+00 1.00597298e+01 4 -2.31188157e+01 7.09438189e+00 -8.84237196e+00 | -2.31188157e+01 7.09438189e+00 -8.84237196e+00 5 1.86740725e+01 -7.75920688e+00 -1.07348400e+01 | 1.86740725e+01 -7.75920688e+00 -1.07348400e+01 6 3.25612152e+00 2.15318591e+00 9.51748219e+00 | 3.25612152e+00 2.15318591e+00 9.51748219e+00 7 1.18862162e+00 -1.48836092e+00 1.00597298e+01 | 1.18862162e+00 -1.48836092e+00 1.00597298e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Ti, PBC = FFT (Configuration in file "config-OTi-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)) = 5.326503696700161 2^p V(r_1,...,r_N) = 5.326503696700163 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 -1.05640595e+01 -1.78302598e+01 5.34698566e+00 | -1.05640595e+01 -1.78302598e+01 5.34698566e+00 1 1.08088630e+01 -1.83718397e+00 -6.23171262e-01 | 1.08088630e+01 -1.83718397e+00 -6.23171262e-01 2 1.08167722e+01 -1.23837264e+00 -3.93926681e-01 | 1.08167722e+01 -1.23837264e+00 -3.93926681e-01 3 -1.10615757e+01 2.09058164e+01 -4.32988772e+00 | -1.10615757e+01 2.09058164e+01 -4.32988772e+00 4 -1.05640595e+01 -1.78302598e+01 5.34698566e+00 | -1.05640595e+01 -1.78302598e+01 5.34698566e+00 5 1.08088630e+01 -1.83718397e+00 -6.23171262e-01 | 1.08088630e+01 -1.83718397e+00 -6.23171262e-01 6 1.08167722e+01 -1.23837264e+00 -3.93926681e-01 | 1.08167722e+01 -1.23837264e+00 -3.93926681e-01 7 -1.10615757e+01 2.09058164e+01 -4.32988772e+00 | -1.10615757e+01 2.09058164e+01 -4.32988772e+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.