Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:19:24) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 Supported species : Al Cu random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-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)) = 75.17641660959387 2^p V(r_1,...,r_N) = 75.17641660959418 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 8.51081373e-01 1.79698060e-01 5.77543355e-01 | 8.51081373e-01 1.79698060e-01 5.77543355e-01 1 -4.04047842e-01 1.84240632e-01 -1.87204305e-01 | -4.04047842e-01 1.84240632e-01 -1.87204305e-01 2 -1.19833568e+00 -1.07114887e+00 4.52205068e-01 | -1.19833568e+00 -1.07114887e+00 4.52205068e-01 3 7.51302150e-01 7.07210175e-01 -8.42544118e-01 | 7.51302150e-01 7.07210175e-01 -8.42544118e-01 4 8.51081373e-01 1.79698060e-01 5.77543355e-01 | 8.51081373e-01 1.79698060e-01 5.77543355e-01 5 -4.04047842e-01 1.84240632e-01 -1.87204305e-01 | -4.04047842e-01 1.84240632e-01 -1.87204305e-01 6 -1.19833568e+00 -1.07114887e+00 4.52205068e-01 | -1.19833568e+00 -1.07114887e+00 4.52205068e-01 7 7.51302150e-01 7.07210175e-01 -8.42544118e-01 | 7.51302150e-01 7.07210175e-01 -8.42544118e-01 8 8.51081373e-01 1.79698060e-01 5.77543355e-01 | 8.51081373e-01 1.79698060e-01 5.77543355e-01 9 -4.04047842e-01 1.84240632e-01 -1.87204305e-01 | -4.04047842e-01 1.84240632e-01 -1.87204305e-01 10 -1.19833568e+00 -1.07114887e+00 4.52205068e-01 | -1.19833568e+00 -1.07114887e+00 4.52205068e-01 11 7.51302150e-01 7.07210175e-01 -8.42544118e-01 | 7.51302150e-01 7.07210175e-01 -8.42544118e-01 12 8.51081373e-01 1.79698060e-01 5.77543355e-01 | 8.51081373e-01 1.79698060e-01 5.77543355e-01 13 -4.04047842e-01 1.84240632e-01 -1.87204305e-01 | -4.04047842e-01 1.84240632e-01 -1.87204305e-01 14 -1.19833568e+00 -1.07114887e+00 4.52205068e-01 | -1.19833568e+00 -1.07114887e+00 4.52205068e-01 15 7.51302150e-01 7.07210175e-01 -8.42544118e-01 | 7.51302150e-01 7.07210175e-01 -8.42544118e-01 16 8.51081373e-01 1.79698060e-01 5.77543355e-01 | 8.51081373e-01 1.79698060e-01 5.77543355e-01 17 -4.04047842e-01 1.84240632e-01 -1.87204305e-01 | -4.04047842e-01 1.84240632e-01 -1.87204305e-01 18 -1.19833568e+00 -1.07114887e+00 4.52205068e-01 | -1.19833568e+00 -1.07114887e+00 4.52205068e-01 19 7.51302150e-01 7.07210175e-01 -8.42544118e-01 | 7.51302150e-01 7.07210175e-01 -8.42544118e-01 20 8.51081373e-01 1.79698060e-01 5.77543355e-01 | 8.51081373e-01 1.79698060e-01 5.77543355e-01 21 -4.04047842e-01 1.84240632e-01 -1.87204305e-01 | -4.04047842e-01 1.84240632e-01 -1.87204305e-01 22 -1.19833568e+00 -1.07114887e+00 4.52205068e-01 | -1.19833568e+00 -1.07114887e+00 4.52205068e-01 23 7.51302150e-01 7.07210175e-01 -8.42544118e-01 | 7.51302150e-01 7.07210175e-01 -8.42544118e-01 24 8.51081373e-01 1.79698060e-01 5.77543355e-01 | 8.51081373e-01 1.79698060e-01 5.77543355e-01 25 -4.04047842e-01 1.84240632e-01 -1.87204305e-01 | -4.04047842e-01 1.84240632e-01 -1.87204305e-01 26 -1.19833568e+00 -1.07114887e+00 4.52205068e-01 | -1.19833568e+00 -1.07114887e+00 4.52205068e-01 27 7.51302150e-01 7.07210175e-01 -8.42544118e-01 | 7.51302150e-01 7.07210175e-01 -8.42544118e-01 28 8.51081373e-01 1.79698060e-01 5.77543355e-01 | 8.51081373e-01 1.79698060e-01 5.77543355e-01 29 -4.04047842e-01 1.84240632e-01 -1.87204305e-01 | -4.04047842e-01 1.84240632e-01 -1.87204305e-01 30 -1.19833568e+00 -1.07114887e+00 4.52205068e-01 | -1.19833568e+00 -1.07114887e+00 4.52205068e-01 31 7.51302150e-01 7.07210175e-01 -8.42544118e-01 | 7.51302150e-01 7.07210175e-01 -8.42544118e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-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)) = 8.120437802894552 2^p V(r_1,...,r_N) = 8.120437802894537 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 -1.10244867e+00 -1.29091108e+00 -8.13572858e+00 | -1.10244867e+00 -1.29091108e+00 -8.13572858e+00 1 3.47748004e-01 7.26218701e-01 -5.45798011e+00 | 3.47748004e-01 7.26218701e-01 -5.45798011e+00 2 9.55321637e-01 -6.01997984e-01 6.86263480e+00 | 9.55321637e-01 -6.01997984e-01 6.86263480e+00 3 -2.00620976e-01 1.16669036e+00 6.73107390e+00 | -2.00620976e-01 1.16669036e+00 6.73107390e+00 4 -1.10244867e+00 -1.29091108e+00 -8.13572858e+00 | -1.10244867e+00 -1.29091108e+00 -8.13572858e+00 5 3.47748004e-01 7.26218701e-01 -5.45798011e+00 | 3.47748004e-01 7.26218701e-01 -5.45798011e+00 6 9.55321637e-01 -6.01997984e-01 6.86263480e+00 | 9.55321637e-01 -6.01997984e-01 6.86263480e+00 7 -2.00620976e-01 1.16669036e+00 6.73107390e+00 | -2.00620976e-01 1.16669036e+00 6.73107390e+00 8 -1.10244867e+00 -1.29091108e+00 -8.13572858e+00 | -1.10244867e+00 -1.29091108e+00 -8.13572858e+00 9 3.47748004e-01 7.26218701e-01 -5.45798011e+00 | 3.47748004e-01 7.26218701e-01 -5.45798011e+00 10 9.55321637e-01 -6.01997984e-01 6.86263480e+00 | 9.55321637e-01 -6.01997984e-01 6.86263480e+00 11 -2.00620976e-01 1.16669036e+00 6.73107390e+00 | -2.00620976e-01 1.16669036e+00 6.73107390e+00 12 -1.10244867e+00 -1.29091108e+00 -8.13572858e+00 | -1.10244867e+00 -1.29091108e+00 -8.13572858e+00 13 3.47748004e-01 7.26218701e-01 -5.45798011e+00 | 3.47748004e-01 7.26218701e-01 -5.45798011e+00 14 9.55321637e-01 -6.01997984e-01 6.86263480e+00 | 9.55321637e-01 -6.01997984e-01 6.86263480e+00 15 -2.00620976e-01 1.16669036e+00 6.73107390e+00 | -2.00620976e-01 1.16669036e+00 6.73107390e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-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)) = 11.875943723590261 2^p V(r_1,...,r_N) = 11.875943723590284 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 -2.30890095e+00 -6.54228165e+00 2.04356310e+00 | -2.30890095e+00 -6.54228165e+00 2.04356310e+00 1 1.59777024e+00 6.13489066e+00 9.85525883e-01 | 1.59777024e+00 6.13489066e+00 9.85525883e-01 2 2.33160956e+00 -6.24181757e+00 -1.66163466e+00 | 2.33160956e+00 -6.24181757e+00 -1.66163466e+00 3 -1.62047885e+00 6.64920856e+00 -1.36745432e+00 | -1.62047885e+00 6.64920856e+00 -1.36745432e+00 4 -2.30890095e+00 -6.54228165e+00 2.04356310e+00 | -2.30890095e+00 -6.54228165e+00 2.04356310e+00 5 1.59777024e+00 6.13489066e+00 9.85525883e-01 | 1.59777024e+00 6.13489066e+00 9.85525883e-01 6 2.33160956e+00 -6.24181757e+00 -1.66163466e+00 | 2.33160956e+00 -6.24181757e+00 -1.66163466e+00 7 -1.62047885e+00 6.64920856e+00 -1.36745432e+00 | -1.62047885e+00 6.64920856e+00 -1.36745432e+00 8 -2.30890095e+00 -6.54228165e+00 2.04356310e+00 | -2.30890095e+00 -6.54228165e+00 2.04356310e+00 9 1.59777024e+00 6.13489066e+00 9.85525883e-01 | 1.59777024e+00 6.13489066e+00 9.85525883e-01 10 2.33160956e+00 -6.24181757e+00 -1.66163466e+00 | 2.33160956e+00 -6.24181757e+00 -1.66163466e+00 11 -1.62047885e+00 6.64920856e+00 -1.36745432e+00 | -1.62047885e+00 6.64920856e+00 -1.36745432e+00 12 -2.30890095e+00 -6.54228165e+00 2.04356310e+00 | -2.30890095e+00 -6.54228165e+00 2.04356310e+00 13 1.59777024e+00 6.13489066e+00 9.85525883e-01 | 1.59777024e+00 6.13489066e+00 9.85525883e-01 14 2.33160956e+00 -6.24181757e+00 -1.66163466e+00 | 2.33160956e+00 -6.24181757e+00 -1.66163466e+00 15 -1.62047885e+00 6.64920856e+00 -1.36745432e+00 | -1.62047885e+00 6.64920856e+00 -1.36745432e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-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)) = 7.266953837624895 2^p V(r_1,...,r_N) = 7.266953837624885 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 2.15176233e-01 -5.77749370e+00 -5.54346610e+00 | 2.15176233e-01 -5.77749370e+00 -5.54346610e+00 1 3.22261890e-02 6.38540778e+00 -5.06908087e+00 | 3.22261890e-02 6.38540778e+00 -5.06908087e+00 2 -4.54370046e-01 -6.06535609e+00 4.34489902e+00 | -4.54370046e-01 -6.06535609e+00 4.34489902e+00 3 2.06967624e-01 5.45744201e+00 6.26764795e+00 | 2.06967624e-01 5.45744201e+00 6.26764795e+00 4 2.15176233e-01 -5.77749370e+00 -5.54346610e+00 | 2.15176233e-01 -5.77749370e+00 -5.54346610e+00 5 3.22261890e-02 6.38540778e+00 -5.06908087e+00 | 3.22261890e-02 6.38540778e+00 -5.06908087e+00 6 -4.54370046e-01 -6.06535609e+00 4.34489902e+00 | -4.54370046e-01 -6.06535609e+00 4.34489902e+00 7 2.06967624e-01 5.45744201e+00 6.26764795e+00 | 2.06967624e-01 5.45744201e+00 6.26764795e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-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)) = 29.03231186457754 2^p V(r_1,...,r_N) = 29.032311864577583 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 -6.77035253e+00 9.99664467e-01 -3.91279367e-01 | -6.77035253e+00 9.99664467e-01 -3.91279367e-01 1 6.68275434e+00 -8.66656364e-01 3.43024954e-01 | 6.68275434e+00 -8.66656364e-01 3.43024954e-01 2 7.15486044e+00 -1.09682800e+00 9.64656713e-01 | 7.15486044e+00 -1.09682800e+00 9.64656713e-01 3 -7.06726226e+00 9.63819897e-01 -9.16402301e-01 | -7.06726226e+00 9.63819897e-01 -9.16402301e-01 4 -6.77035253e+00 9.99664467e-01 -3.91279367e-01 | -6.77035253e+00 9.99664467e-01 -3.91279367e-01 5 6.68275434e+00 -8.66656364e-01 3.43024954e-01 | 6.68275434e+00 -8.66656364e-01 3.43024954e-01 6 7.15486044e+00 -1.09682800e+00 9.64656713e-01 | 7.15486044e+00 -1.09682800e+00 9.64656713e-01 7 -7.06726226e+00 9.63819897e-01 -9.16402301e-01 | -7.06726226e+00 9.63819897e-01 -9.16402301e-01 8 -6.77035253e+00 9.99664467e-01 -3.91279367e-01 | -6.77035253e+00 9.99664467e-01 -3.91279367e-01 9 6.68275434e+00 -8.66656364e-01 3.43024954e-01 | 6.68275434e+00 -8.66656364e-01 3.43024954e-01 10 7.15486044e+00 -1.09682800e+00 9.64656713e-01 | 7.15486044e+00 -1.09682800e+00 9.64656713e-01 11 -7.06726226e+00 9.63819897e-01 -9.16402301e-01 | -7.06726226e+00 9.63819897e-01 -9.16402301e-01 12 -6.77035253e+00 9.99664467e-01 -3.91279367e-01 | -6.77035253e+00 9.99664467e-01 -3.91279367e-01 13 6.68275434e+00 -8.66656364e-01 3.43024954e-01 | 6.68275434e+00 -8.66656364e-01 3.43024954e-01 14 7.15486044e+00 -1.09682800e+00 9.64656713e-01 | 7.15486044e+00 -1.09682800e+00 9.64656713e-01 15 -7.06726226e+00 9.63819897e-01 -9.16402301e-01 | -7.06726226e+00 9.63819897e-01 -9.16402301e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-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)) = 12.079576980565843 2^p V(r_1,...,r_N) = 12.079576980565857 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 -5.99879857e+00 6.00862767e-01 -5.42614866e+00 | -5.99879857e+00 6.00862767e-01 -5.42614866e+00 1 5.87535462e+00 -3.90515953e-01 -5.35138495e+00 | 5.87535462e+00 -3.90515953e-01 -5.35138495e+00 2 5.54762781e+00 1.57367899e-01 6.06321206e+00 | 5.54762781e+00 1.57367899e-01 6.06321206e+00 3 -5.42418387e+00 -3.67714712e-01 4.71432155e+00 | -5.42418387e+00 -3.67714712e-01 4.71432155e+00 4 -5.99879857e+00 6.00862767e-01 -5.42614866e+00 | -5.99879857e+00 6.00862767e-01 -5.42614866e+00 5 5.87535462e+00 -3.90515953e-01 -5.35138495e+00 | 5.87535462e+00 -3.90515953e-01 -5.35138495e+00 6 5.54762781e+00 1.57367899e-01 6.06321206e+00 | 5.54762781e+00 1.57367899e-01 6.06321206e+00 7 -5.42418387e+00 -3.67714712e-01 4.71432155e+00 | -5.42418387e+00 -3.67714712e-01 4.71432155e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-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)) = 13.286669067996945 2^p V(r_1,...,r_N) = 13.28666906799695 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 -5.43556541e+00 -5.78686870e+00 1.39172666e+00 | -5.43556541e+00 -5.78686870e+00 1.39172666e+00 1 5.29199973e+00 5.84193360e+00 8.96321756e-01 | 5.29199973e+00 5.84193360e+00 8.96321756e-01 2 6.09473069e+00 -5.18213294e+00 -1.43941306e+00 | 6.09473069e+00 -5.18213294e+00 -1.43941306e+00 3 -5.95116501e+00 5.12706805e+00 -8.48635352e-01 | -5.95116501e+00 5.12706805e+00 -8.48635352e-01 4 -5.43556541e+00 -5.78686870e+00 1.39172666e+00 | -5.43556541e+00 -5.78686870e+00 1.39172666e+00 5 5.29199973e+00 5.84193360e+00 8.96321756e-01 | 5.29199973e+00 5.84193360e+00 8.96321756e-01 6 6.09473069e+00 -5.18213294e+00 -1.43941306e+00 | 6.09473069e+00 -5.18213294e+00 -1.43941306e+00 7 -5.95116501e+00 5.12706805e+00 -8.48635352e-01 | -5.95116501e+00 5.12706805e+00 -8.48635352e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 73.13987587551803 2^p V(r_1,...,r_N) = 73.13987587551802 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 1.83305661e+01 2.07056470e+01 2.41319956e+01 | 1.83305661e+01 2.07056470e+01 2.41319956e+01 1 -2.07118559e+01 -5.74313459e+00 1.23708916e+01 | -2.07118559e+01 -5.74313459e+00 1.23708916e+01 2 -1.21820540e+01 5.25567735e+00 -1.44949718e+01 | -1.21820540e+01 5.25567735e+00 -1.44949718e+01 3 1.45633439e+01 -2.02181898e+01 -2.20079153e+01 | 1.45633439e+01 -2.02181898e+01 -2.20079153e+01 4 1.83305661e+01 2.07056470e+01 2.41319956e+01 | 1.83305661e+01 2.07056470e+01 2.41319956e+01 5 -2.07118559e+01 -5.74313459e+00 1.23708916e+01 | -2.07118559e+01 -5.74313459e+00 1.23708916e+01 6 -1.21820540e+01 5.25567735e+00 -1.44949718e+01 | -1.21820540e+01 5.25567735e+00 -1.44949718e+01 7 1.45633439e+01 -2.02181898e+01 -2.20079153e+01 | 1.45633439e+01 -2.02181898e+01 -2.20079153e+01 8 1.83305661e+01 2.07056470e+01 2.41319956e+01 | 1.83305661e+01 2.07056470e+01 2.41319956e+01 9 -2.07118559e+01 -5.74313459e+00 1.23708916e+01 | -2.07118559e+01 -5.74313459e+00 1.23708916e+01 10 -1.21820540e+01 5.25567735e+00 -1.44949718e+01 | -1.21820540e+01 5.25567735e+00 -1.44949718e+01 11 1.45633439e+01 -2.02181898e+01 -2.20079153e+01 | 1.45633439e+01 -2.02181898e+01 -2.20079153e+01 12 1.83305661e+01 2.07056470e+01 2.41319956e+01 | 1.83305661e+01 2.07056470e+01 2.41319956e+01 13 -2.07118559e+01 -5.74313459e+00 1.23708916e+01 | -2.07118559e+01 -5.74313459e+00 1.23708916e+01 14 -1.21820540e+01 5.25567735e+00 -1.44949718e+01 | -1.21820540e+01 5.25567735e+00 -1.44949718e+01 15 1.45633439e+01 -2.02181898e+01 -2.20079153e+01 | 1.45633439e+01 -2.02181898e+01 -2.20079153e+01 16 1.83305661e+01 2.07056470e+01 2.41319956e+01 | 1.83305661e+01 2.07056470e+01 2.41319956e+01 17 -2.07118559e+01 -5.74313459e+00 1.23708916e+01 | -2.07118559e+01 -5.74313459e+00 1.23708916e+01 18 -1.21820540e+01 5.25567735e+00 -1.44949718e+01 | -1.21820540e+01 5.25567735e+00 -1.44949718e+01 19 1.45633439e+01 -2.02181898e+01 -2.20079153e+01 | 1.45633439e+01 -2.02181898e+01 -2.20079153e+01 20 1.83305661e+01 2.07056470e+01 2.41319956e+01 | 1.83305661e+01 2.07056470e+01 2.41319956e+01 21 -2.07118559e+01 -5.74313459e+00 1.23708916e+01 | -2.07118559e+01 -5.74313459e+00 1.23708916e+01 22 -1.21820540e+01 5.25567735e+00 -1.44949718e+01 | -1.21820540e+01 5.25567735e+00 -1.44949718e+01 23 1.45633439e+01 -2.02181898e+01 -2.20079153e+01 | 1.45633439e+01 -2.02181898e+01 -2.20079153e+01 24 1.83305661e+01 2.07056470e+01 2.41319956e+01 | 1.83305661e+01 2.07056470e+01 2.41319956e+01 25 -2.07118559e+01 -5.74313459e+00 1.23708916e+01 | -2.07118559e+01 -5.74313459e+00 1.23708916e+01 26 -1.21820540e+01 5.25567735e+00 -1.44949718e+01 | -1.21820540e+01 5.25567735e+00 -1.44949718e+01 27 1.45633439e+01 -2.02181898e+01 -2.20079153e+01 | 1.45633439e+01 -2.02181898e+01 -2.20079153e+01 28 1.83305661e+01 2.07056470e+01 2.41319956e+01 | 1.83305661e+01 2.07056470e+01 2.41319956e+01 29 -2.07118559e+01 -5.74313459e+00 1.23708916e+01 | -2.07118559e+01 -5.74313459e+00 1.23708916e+01 30 -1.21820540e+01 5.25567735e+00 -1.44949718e+01 | -1.21820540e+01 5.25567735e+00 -1.44949718e+01 31 1.45633439e+01 -2.02181898e+01 -2.20079153e+01 | 1.45633439e+01 -2.02181898e+01 -2.20079153e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 18.151437275823167 2^p V(r_1,...,r_N) = 18.15143727582315 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 -1.00005465e+01 -2.50950551e+00 -1.60769258e+01 | -1.00005465e+01 -2.50950551e+00 -1.60769258e+01 1 3.80536333e+00 6.67135907e+00 -1.66218416e+01 | 3.80536333e+00 6.67135907e+00 -1.66218416e+01 2 -6.33081754e+00 -1.46829366e+01 1.95726470e+01 | -6.33081754e+00 -1.46829366e+01 1.95726470e+01 3 1.25260007e+01 1.05210831e+01 1.31261205e+01 | 1.25260007e+01 1.05210831e+01 1.31261205e+01 4 -1.00005465e+01 -2.50950551e+00 -1.60769258e+01 | -1.00005465e+01 -2.50950551e+00 -1.60769258e+01 5 3.80536333e+00 6.67135907e+00 -1.66218416e+01 | 3.80536333e+00 6.67135907e+00 -1.66218416e+01 6 -6.33081754e+00 -1.46829366e+01 1.95726470e+01 | -6.33081754e+00 -1.46829366e+01 1.95726470e+01 7 1.25260007e+01 1.05210831e+01 1.31261205e+01 | 1.25260007e+01 1.05210831e+01 1.31261205e+01 8 -1.00005465e+01 -2.50950551e+00 -1.60769258e+01 | -1.00005465e+01 -2.50950551e+00 -1.60769258e+01 9 3.80536333e+00 6.67135907e+00 -1.66218416e+01 | 3.80536333e+00 6.67135907e+00 -1.66218416e+01 10 -6.33081754e+00 -1.46829366e+01 1.95726470e+01 | -6.33081754e+00 -1.46829366e+01 1.95726470e+01 11 1.25260007e+01 1.05210831e+01 1.31261205e+01 | 1.25260007e+01 1.05210831e+01 1.31261205e+01 12 -1.00005465e+01 -2.50950551e+00 -1.60769258e+01 | -1.00005465e+01 -2.50950551e+00 -1.60769258e+01 13 3.80536333e+00 6.67135907e+00 -1.66218416e+01 | 3.80536333e+00 6.67135907e+00 -1.66218416e+01 14 -6.33081754e+00 -1.46829366e+01 1.95726470e+01 | -6.33081754e+00 -1.46829366e+01 1.95726470e+01 15 1.25260007e+01 1.05210831e+01 1.31261205e+01 | 1.25260007e+01 1.05210831e+01 1.31261205e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = 67.94653774384254 2^p V(r_1,...,r_N) = 67.94653774384258 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 -1.55036687e+01 -2.36271366e+01 1.39192844e+01 | -1.55036687e+01 -2.36271366e+01 1.39192844e+01 1 2.52605824e+01 4.48684467e+01 4.04155985e+01 | 2.52605824e+01 4.48684467e+01 4.04155985e+01 2 8.20325119e+00 -3.96682661e+01 -3.67024575e+01 | 8.20325119e+00 -3.96682661e+01 -3.67024575e+01 3 -1.79601649e+01 1.84269560e+01 -1.76324255e+01 | -1.79601649e+01 1.84269560e+01 -1.76324255e+01 4 -1.55036687e+01 -2.36271366e+01 1.39192844e+01 | -1.55036687e+01 -2.36271366e+01 1.39192844e+01 5 2.52605824e+01 4.48684467e+01 4.04155985e+01 | 2.52605824e+01 4.48684467e+01 4.04155985e+01 6 8.20325119e+00 -3.96682661e+01 -3.67024575e+01 | 8.20325119e+00 -3.96682661e+01 -3.67024575e+01 7 -1.79601649e+01 1.84269560e+01 -1.76324255e+01 | -1.79601649e+01 1.84269560e+01 -1.76324255e+01 8 -1.55036687e+01 -2.36271366e+01 1.39192844e+01 | -1.55036687e+01 -2.36271366e+01 1.39192844e+01 9 2.52605824e+01 4.48684467e+01 4.04155985e+01 | 2.52605824e+01 4.48684467e+01 4.04155985e+01 10 8.20325119e+00 -3.96682661e+01 -3.67024575e+01 | 8.20325119e+00 -3.96682661e+01 -3.67024575e+01 11 -1.79601649e+01 1.84269560e+01 -1.76324255e+01 | -1.79601649e+01 1.84269560e+01 -1.76324255e+01 12 -1.55036687e+01 -2.36271366e+01 1.39192844e+01 | -1.55036687e+01 -2.36271366e+01 1.39192844e+01 13 2.52605824e+01 4.48684467e+01 4.04155985e+01 | 2.52605824e+01 4.48684467e+01 4.04155985e+01 14 8.20325119e+00 -3.96682661e+01 -3.67024575e+01 | 8.20325119e+00 -3.96682661e+01 -3.67024575e+01 15 -1.79601649e+01 1.84269560e+01 -1.76324255e+01 | -1.79601649e+01 1.84269560e+01 -1.76324255e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = 9.29425358816666 2^p V(r_1,...,r_N) = 9.29425358816664 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 -2.19072188e+01 -2.29714850e+01 -1.00886077e+01 | -2.19072188e+01 -2.29714850e+01 -1.00886077e+01 1 2.21983125e+01 2.76380750e+01 -1.51823978e+01 | 2.21983125e+01 2.76380750e+01 -1.51823978e+01 2 5.76229854e+00 -1.41873423e+01 1.84868296e+01 | 5.76229854e+00 -1.41873423e+01 1.84868296e+01 3 -6.05339216e+00 9.52075236e+00 6.78417591e+00 | -6.05339216e+00 9.52075236e+00 6.78417591e+00 4 -2.19072188e+01 -2.29714850e+01 -1.00886077e+01 | -2.19072188e+01 -2.29714850e+01 -1.00886077e+01 5 2.21983125e+01 2.76380750e+01 -1.51823978e+01 | 2.21983125e+01 2.76380750e+01 -1.51823978e+01 6 5.76229854e+00 -1.41873423e+01 1.84868296e+01 | 5.76229854e+00 -1.41873423e+01 1.84868296e+01 7 -6.05339216e+00 9.52075236e+00 6.78417591e+00 | -6.05339216e+00 9.52075236e+00 6.78417591e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19.1141998700457 2^p V(r_1,...,r_N) = 19.114199870045724 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 -1.42590521e+01 -7.36689729e-01 4.30324491e+00 | -1.42590521e+01 -7.36689729e-01 4.30324491e+00 1 1.51244762e+01 1.32214176e+01 -8.04684750e+00 | 1.51244762e+01 1.32214176e+01 -8.04684750e+00 2 1.90182736e+01 -2.13600380e+01 1.03804234e+01 | 1.90182736e+01 -2.13600380e+01 1.03804234e+01 3 -1.98836976e+01 8.87531015e+00 -6.63682085e+00 | -1.98836976e+01 8.87531015e+00 -6.63682085e+00 4 -1.42590521e+01 -7.36689729e-01 4.30324491e+00 | -1.42590521e+01 -7.36689729e-01 4.30324491e+00 5 1.51244762e+01 1.32214176e+01 -8.04684750e+00 | 1.51244762e+01 1.32214176e+01 -8.04684750e+00 6 1.90182736e+01 -2.13600380e+01 1.03804234e+01 | 1.90182736e+01 -2.13600380e+01 1.03804234e+01 7 -1.98836976e+01 8.87531015e+00 -6.63682085e+00 | -1.98836976e+01 8.87531015e+00 -6.63682085e+00 8 -1.42590521e+01 -7.36689729e-01 4.30324491e+00 | -1.42590521e+01 -7.36689729e-01 4.30324491e+00 9 1.51244762e+01 1.32214176e+01 -8.04684750e+00 | 1.51244762e+01 1.32214176e+01 -8.04684750e+00 10 1.90182736e+01 -2.13600380e+01 1.03804234e+01 | 1.90182736e+01 -2.13600380e+01 1.03804234e+01 11 -1.98836976e+01 8.87531015e+00 -6.63682085e+00 | -1.98836976e+01 8.87531015e+00 -6.63682085e+00 12 -1.42590521e+01 -7.36689729e-01 4.30324491e+00 | -1.42590521e+01 -7.36689729e-01 4.30324491e+00 13 1.51244762e+01 1.32214176e+01 -8.04684750e+00 | 1.51244762e+01 1.32214176e+01 -8.04684750e+00 14 1.90182736e+01 -2.13600380e+01 1.03804234e+01 | 1.90182736e+01 -2.13600380e+01 1.03804234e+01 15 -1.98836976e+01 8.87531015e+00 -6.63682085e+00 | -1.98836976e+01 8.87531015e+00 -6.63682085e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-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)) = 50.41644297633094 2^p V(r_1,...,r_N) = 50.416442976330885 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 -2.85195400e+01 -7.98046737e+00 -3.76674158e+01 | -2.85195400e+01 -7.98046737e+00 -3.76674158e+01 1 3.01155398e+01 1.51987283e+01 -2.87954572e+01 | 3.01155398e+01 1.51987283e+01 -2.87954572e+01 2 5.15703417e+01 -4.22995190e+01 4.42800545e+01 | 5.15703417e+01 -4.22995190e+01 4.42800545e+01 3 -5.31663415e+01 3.50812580e+01 2.21828185e+01 | -5.31663415e+01 3.50812580e+01 2.21828185e+01 4 -2.85195400e+01 -7.98046737e+00 -3.76674158e+01 | -2.85195400e+01 -7.98046737e+00 -3.76674158e+01 5 3.01155398e+01 1.51987283e+01 -2.87954572e+01 | 3.01155398e+01 1.51987283e+01 -2.87954572e+01 6 5.15703417e+01 -4.22995190e+01 4.42800545e+01 | 5.15703417e+01 -4.22995190e+01 4.42800545e+01 7 -5.31663415e+01 3.50812580e+01 2.21828185e+01 | -5.31663415e+01 3.50812580e+01 2.21828185e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = 5.43775952060437 2^p V(r_1,...,r_N) = 5.437759520604408 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 -1.03270602e+01 -2.33775978e+01 1.67664745e+01 | -1.03270602e+01 -2.33775978e+01 1.67664745e+01 1 1.66459511e+01 1.04574588e+01 9.86335793e+00 | 1.66459511e+01 1.04574588e+01 9.86335793e+00 2 9.16393398e+00 -1.06284579e+01 -2.98713018e+00 | 9.16393398e+00 -1.06284579e+01 -2.98713018e+00 3 -1.54828248e+01 2.35485969e+01 -2.36427023e+01 | -1.54828248e+01 2.35485969e+01 -2.36427023e+01 4 -1.03270602e+01 -2.33775978e+01 1.67664745e+01 | -1.03270602e+01 -2.33775978e+01 1.67664745e+01 5 1.66459511e+01 1.04574588e+01 9.86335793e+00 | 1.66459511e+01 1.04574588e+01 9.86335793e+00 6 9.16393398e+00 -1.06284579e+01 -2.98713018e+00 | 9.16393398e+00 -1.06284579e+01 -2.98713018e+00 7 -1.54828248e+01 2.35485969e+01 -2.36427023e+01 | -1.54828248e+01 2.35485969e+01 -2.36427023e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = TTT (Configuration in file "config-AlCu-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)) = -1.0216272883030828 2^p V(r_1,...,r_N) = -1.0216272883030755 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 -4.22199532e+00 -1.69438816e-01 -4.25200213e+00 | -4.22199532e+00 -1.69438816e-01 -4.25200213e+00 1 2.52907421e+00 -1.21297308e+01 -1.62992469e+01 | 2.52907421e+00 -1.21297308e+01 -1.62992469e+01 2 4.10147015e+00 1.37457899e+01 1.69309883e+01 | 4.10147015e+00 1.37457899e+01 1.69309883e+01 3 -2.40854905e+00 -1.44662027e+00 3.62026082e+00 | -2.40854905e+00 -1.44662027e+00 3.62026082e+00 4 -4.22199532e+00 -1.69438816e-01 -4.25200213e+00 | -4.22199532e+00 -1.69438816e-01 -4.25200213e+00 5 2.52907421e+00 -1.21297308e+01 -1.62992469e+01 | 2.52907421e+00 -1.21297308e+01 -1.62992469e+01 6 4.10147015e+00 1.37457899e+01 1.69309883e+01 | 4.10147015e+00 1.37457899e+01 1.69309883e+01 7 -2.40854905e+00 -1.44662027e+00 3.62026082e+00 | -2.40854905e+00 -1.44662027e+00 3.62026082e+00 8 -4.22199532e+00 -1.69438816e-01 -4.25200213e+00 | -4.22199532e+00 -1.69438816e-01 -4.25200213e+00 9 2.52907421e+00 -1.21297308e+01 -1.62992469e+01 | 2.52907421e+00 -1.21297308e+01 -1.62992469e+01 10 4.10147015e+00 1.37457899e+01 1.69309883e+01 | 4.10147015e+00 1.37457899e+01 1.69309883e+01 11 -2.40854905e+00 -1.44662027e+00 3.62026082e+00 | -2.40854905e+00 -1.44662027e+00 3.62026082e+00 12 -4.22199532e+00 -1.69438816e-01 -4.25200213e+00 | -4.22199532e+00 -1.69438816e-01 -4.25200213e+00 13 2.52907421e+00 -1.21297308e+01 -1.62992469e+01 | 2.52907421e+00 -1.21297308e+01 -1.62992469e+01 14 4.10147015e+00 1.37457899e+01 1.69309883e+01 | 4.10147015e+00 1.37457899e+01 1.69309883e+01 15 -2.40854905e+00 -1.44662027e+00 3.62026082e+00 | -2.40854905e+00 -1.44662027e+00 3.62026082e+00 16 -4.22199532e+00 -1.69438816e-01 -4.25200213e+00 | -4.22199532e+00 -1.69438816e-01 -4.25200213e+00 17 2.52907421e+00 -1.21297308e+01 -1.62992469e+01 | 2.52907421e+00 -1.21297308e+01 -1.62992469e+01 18 4.10147015e+00 1.37457899e+01 1.69309883e+01 | 4.10147015e+00 1.37457899e+01 1.69309883e+01 19 -2.40854905e+00 -1.44662027e+00 3.62026082e+00 | -2.40854905e+00 -1.44662027e+00 3.62026082e+00 20 -4.22199532e+00 -1.69438816e-01 -4.25200213e+00 | -4.22199532e+00 -1.69438816e-01 -4.25200213e+00 21 2.52907421e+00 -1.21297308e+01 -1.62992469e+01 | 2.52907421e+00 -1.21297308e+01 -1.62992469e+01 22 4.10147015e+00 1.37457899e+01 1.69309883e+01 | 4.10147015e+00 1.37457899e+01 1.69309883e+01 23 -2.40854905e+00 -1.44662027e+00 3.62026082e+00 | -2.40854905e+00 -1.44662027e+00 3.62026082e+00 24 -4.22199532e+00 -1.69438816e-01 -4.25200213e+00 | -4.22199532e+00 -1.69438816e-01 -4.25200213e+00 25 2.52907421e+00 -1.21297308e+01 -1.62992469e+01 | 2.52907421e+00 -1.21297308e+01 -1.62992469e+01 26 4.10147015e+00 1.37457899e+01 1.69309883e+01 | 4.10147015e+00 1.37457899e+01 1.69309883e+01 27 -2.40854905e+00 -1.44662027e+00 3.62026082e+00 | -2.40854905e+00 -1.44662027e+00 3.62026082e+00 28 -4.22199532e+00 -1.69438816e-01 -4.25200213e+00 | -4.22199532e+00 -1.69438816e-01 -4.25200213e+00 29 2.52907421e+00 -1.21297308e+01 -1.62992469e+01 | 2.52907421e+00 -1.21297308e+01 -1.62992469e+01 30 4.10147015e+00 1.37457899e+01 1.69309883e+01 | 4.10147015e+00 1.37457899e+01 1.69309883e+01 31 -2.40854905e+00 -1.44662027e+00 3.62026082e+00 | -2.40854905e+00 -1.44662027e+00 3.62026082e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = TTF (Configuration in file "config-AlCu-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)) = -8.249410007923348 2^p V(r_1,...,r_N) = -8.24941000792338 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 -3.16885951e+00 -4.42563418e+00 -6.69955485e+00 | -3.16885951e+00 -4.42563418e+00 -6.69955485e+00 1 -2.29225349e-02 9.07972015e+00 -1.46519347e+01 | -2.29225349e-02 9.07972015e+00 -1.46519347e+01 2 -1.43103881e+00 -7.32753543e+00 1.36282236e+01 | -1.43103881e+00 -7.32753543e+00 1.36282236e+01 3 4.62282085e+00 2.67344946e+00 7.72326594e+00 | 4.62282085e+00 2.67344946e+00 7.72326594e+00 4 -3.16885951e+00 -4.42563418e+00 -6.69955485e+00 | -3.16885951e+00 -4.42563418e+00 -6.69955485e+00 5 -2.29225349e-02 9.07972015e+00 -1.46519347e+01 | -2.29225349e-02 9.07972015e+00 -1.46519347e+01 6 -1.43103881e+00 -7.32753543e+00 1.36282236e+01 | -1.43103881e+00 -7.32753543e+00 1.36282236e+01 7 4.62282085e+00 2.67344946e+00 7.72326594e+00 | 4.62282085e+00 2.67344946e+00 7.72326594e+00 8 -3.16885951e+00 -4.42563418e+00 -6.69955485e+00 | -3.16885951e+00 -4.42563418e+00 -6.69955485e+00 9 -2.29225349e-02 9.07972015e+00 -1.46519347e+01 | -2.29225349e-02 9.07972015e+00 -1.46519347e+01 10 -1.43103881e+00 -7.32753543e+00 1.36282236e+01 | -1.43103881e+00 -7.32753543e+00 1.36282236e+01 11 4.62282085e+00 2.67344946e+00 7.72326594e+00 | 4.62282085e+00 2.67344946e+00 7.72326594e+00 12 -3.16885951e+00 -4.42563418e+00 -6.69955485e+00 | -3.16885951e+00 -4.42563418e+00 -6.69955485e+00 13 -2.29225349e-02 9.07972015e+00 -1.46519347e+01 | -2.29225349e-02 9.07972015e+00 -1.46519347e+01 14 -1.43103881e+00 -7.32753543e+00 1.36282236e+01 | -1.43103881e+00 -7.32753543e+00 1.36282236e+01 15 4.62282085e+00 2.67344946e+00 7.72326594e+00 | 4.62282085e+00 2.67344946e+00 7.72326594e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = TFT (Configuration in file "config-AlCu-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)) = 15.109105501627086 2^p V(r_1,...,r_N) = 15.109105501627035 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 -1.74565713e+01 -2.24603397e+01 -8.33610867e+00 | -1.74565713e+01 -2.24603397e+01 -8.33610867e+00 1 1.56377358e+01 1.92531995e+01 -1.39098778e+01 | 1.56377358e+01 1.92531995e+01 -1.39098778e+01 2 6.73077509e+00 -9.12216717e+00 1.10765183e+01 | 6.73077509e+00 -9.12216717e+00 1.10765183e+01 3 -4.91193955e+00 1.23293074e+01 1.11694681e+01 | -4.91193955e+00 1.23293074e+01 1.11694681e+01 4 -1.74565713e+01 -2.24603397e+01 -8.33610867e+00 | -1.74565713e+01 -2.24603397e+01 -8.33610867e+00 5 1.56377358e+01 1.92531995e+01 -1.39098778e+01 | 1.56377358e+01 1.92531995e+01 -1.39098778e+01 6 6.73077509e+00 -9.12216717e+00 1.10765183e+01 | 6.73077509e+00 -9.12216717e+00 1.10765183e+01 7 -4.91193955e+00 1.23293074e+01 1.11694681e+01 | -4.91193955e+00 1.23293074e+01 1.11694681e+01 8 -1.74565713e+01 -2.24603397e+01 -8.33610867e+00 | -1.74565713e+01 -2.24603397e+01 -8.33610867e+00 9 1.56377358e+01 1.92531995e+01 -1.39098778e+01 | 1.56377358e+01 1.92531995e+01 -1.39098778e+01 10 6.73077509e+00 -9.12216717e+00 1.10765183e+01 | 6.73077509e+00 -9.12216717e+00 1.10765183e+01 11 -4.91193955e+00 1.23293074e+01 1.11694681e+01 | -4.91193955e+00 1.23293074e+01 1.11694681e+01 12 -1.74565713e+01 -2.24603397e+01 -8.33610867e+00 | -1.74565713e+01 -2.24603397e+01 -8.33610867e+00 13 1.56377358e+01 1.92531995e+01 -1.39098778e+01 | 1.56377358e+01 1.92531995e+01 -1.39098778e+01 14 6.73077509e+00 -9.12216717e+00 1.10765183e+01 | 6.73077509e+00 -9.12216717e+00 1.10765183e+01 15 -4.91193955e+00 1.23293074e+01 1.11694681e+01 | -4.91193955e+00 1.23293074e+01 1.11694681e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = TFF (Configuration in file "config-AlCu-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)) = -3.6241091310237437 2^p V(r_1,...,r_N) = -3.624109131023733 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 -5.04307421e+00 -1.18690638e+01 -1.15592980e+01 | -5.04307421e+00 -1.18690638e+01 -1.15592980e+01 1 4.02703205e+00 6.45594550e+00 -3.92970062e+00 | 4.02703205e+00 6.45594550e+00 -3.92970062e+00 2 7.05877686e+00 -9.12160121e+00 3.80068092e+00 | 7.05877686e+00 -9.12160121e+00 3.80068092e+00 3 -6.04273470e+00 1.45347195e+01 1.16883177e+01 | -6.04273470e+00 1.45347195e+01 1.16883177e+01 4 -5.04307421e+00 -1.18690638e+01 -1.15592980e+01 | -5.04307421e+00 -1.18690638e+01 -1.15592980e+01 5 4.02703205e+00 6.45594550e+00 -3.92970062e+00 | 4.02703205e+00 6.45594550e+00 -3.92970062e+00 6 7.05877686e+00 -9.12160121e+00 3.80068092e+00 | 7.05877686e+00 -9.12160121e+00 3.80068092e+00 7 -6.04273470e+00 1.45347195e+01 1.16883177e+01 | -6.04273470e+00 1.45347195e+01 1.16883177e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = FTT (Configuration in file "config-AlCu-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)) = -8.383756597273536 2^p V(r_1,...,r_N) = -8.383756597273536 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 -1.60767121e+01 -1.44214030e+01 4.53805691e+00 | -1.60767121e+01 -1.44214030e+01 4.53805691e+00 1 1.90893920e+01 6.48250416e+00 6.01809479e-01 | 1.90893920e+01 6.48250416e+00 6.01809479e-01 2 6.88700915e+00 3.04221130e+00 3.42447087e+00 | 6.88700915e+00 3.04221130e+00 3.42447087e+00 3 -9.89968896e+00 4.89668756e+00 -8.56433726e+00 | -9.89968896e+00 4.89668756e+00 -8.56433726e+00 4 -1.60767121e+01 -1.44214030e+01 4.53805691e+00 | -1.60767121e+01 -1.44214030e+01 4.53805691e+00 5 1.90893920e+01 6.48250416e+00 6.01809479e-01 | 1.90893920e+01 6.48250416e+00 6.01809479e-01 6 6.88700915e+00 3.04221130e+00 3.42447087e+00 | 6.88700915e+00 3.04221130e+00 3.42447087e+00 7 -9.89968896e+00 4.89668756e+00 -8.56433726e+00 | -9.89968896e+00 4.89668756e+00 -8.56433726e+00 8 -1.60767121e+01 -1.44214030e+01 4.53805691e+00 | -1.60767121e+01 -1.44214030e+01 4.53805691e+00 9 1.90893920e+01 6.48250416e+00 6.01809479e-01 | 1.90893920e+01 6.48250416e+00 6.01809479e-01 10 6.88700915e+00 3.04221130e+00 3.42447087e+00 | 6.88700915e+00 3.04221130e+00 3.42447087e+00 11 -9.89968896e+00 4.89668756e+00 -8.56433726e+00 | -9.89968896e+00 4.89668756e+00 -8.56433726e+00 12 -1.60767121e+01 -1.44214030e+01 4.53805691e+00 | -1.60767121e+01 -1.44214030e+01 4.53805691e+00 13 1.90893920e+01 6.48250416e+00 6.01809479e-01 | 1.90893920e+01 6.48250416e+00 6.01809479e-01 14 6.88700915e+00 3.04221130e+00 3.42447087e+00 | 6.88700915e+00 3.04221130e+00 3.42447087e+00 15 -9.89968896e+00 4.89668756e+00 -8.56433726e+00 | -9.89968896e+00 4.89668756e+00 -8.56433726e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = FTF (Configuration in file "config-AlCu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.7286396580821504 2^p V(r_1,...,r_N) = -2.728639658082153 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 -1.64818473e+01 1.04470567e+01 -3.44807176e+00 | -1.64818473e+01 1.04470567e+01 -3.44807176e+00 1 1.44130962e+01 -1.52073524e+01 -6.82553119e+00 | 1.44130962e+01 -1.52073524e+01 -6.82553119e+00 2 7.61559390e+00 5.24235704e+00 6.15183373e+00 | 7.61559390e+00 5.24235704e+00 6.15183373e+00 3 -5.54684276e+00 -4.82061375e-01 4.12176921e+00 | -5.54684276e+00 -4.82061375e-01 4.12176921e+00 4 -1.64818473e+01 1.04470567e+01 -3.44807176e+00 | -1.64818473e+01 1.04470567e+01 -3.44807176e+00 5 1.44130962e+01 -1.52073524e+01 -6.82553119e+00 | 1.44130962e+01 -1.52073524e+01 -6.82553119e+00 6 7.61559390e+00 5.24235704e+00 6.15183373e+00 | 7.61559390e+00 5.24235704e+00 6.15183373e+00 7 -5.54684276e+00 -4.82061375e-01 4.12176921e+00 | -5.54684276e+00 -4.82061375e-01 4.12176921e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu, PBC = FFT (Configuration in file "config-AlCu-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)) = -14.524266322259365 2^p V(r_1,...,r_N) = -14.524266322259363 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 -3.26713693e+00 -5.04341584e+00 6.57964263e-01 | -3.26713693e+00 -5.04341584e+00 6.57964263e-01 1 3.74378570e+00 5.08627990e+00 -9.94552268e-01 | 3.74378570e+00 5.08627990e+00 -9.94552268e-01 2 3.38282079e+00 -4.66920753e+00 1.48949477e+00 | 3.38282079e+00 -4.66920753e+00 1.48949477e+00 3 -3.85946957e+00 4.62634347e+00 -1.15290677e+00 | -3.85946957e+00 4.62634347e+00 -1.15290677e+00 4 -3.26713693e+00 -5.04341584e+00 6.57964263e-01 | -3.26713693e+00 -5.04341584e+00 6.57964263e-01 5 3.74378570e+00 5.08627990e+00 -9.94552268e-01 | 3.74378570e+00 5.08627990e+00 -9.94552268e-01 6 3.38282079e+00 -4.66920753e+00 1.48949477e+00 | 3.38282079e+00 -4.66920753e+00 1.48949477e+00 7 -3.85946957e+00 4.62634347e+00 -1.15290677e+00 | -3.85946957e+00 4.62634347e+00 -1.15290677e+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. === Verification check vc-periodicity-support end (2022-11-29 18:20:31) ===