!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_000 Supported species : Pd Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-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)) = 450.356892245904 2^p V(r_1,...,r_N) = 450.3568922459046 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 4.19397620e+01 -5.30525704e+01 -1.38743971e+01 | 4.19397620e+01 -5.30525704e+01 -1.38743971e+01 1 -5.07073945e+01 1.01721877e+01 -1.78421228e+01 | -5.07073945e+01 1.01721877e+01 -1.78421228e+01 2 -9.92815795e+00 -7.79447780e-01 -9.05037801e+00 | -9.92815795e+00 -7.79447780e-01 -9.05037801e+00 3 1.86957905e+01 4.36598305e+01 4.07668979e+01 | 1.86957905e+01 4.36598305e+01 4.07668979e+01 4 4.19397620e+01 -5.30525704e+01 -1.38743971e+01 | 4.19397620e+01 -5.30525704e+01 -1.38743971e+01 5 -5.07073945e+01 1.01721877e+01 -1.78421228e+01 | -5.07073945e+01 1.01721877e+01 -1.78421228e+01 6 -9.92815795e+00 -7.79447780e-01 -9.05037801e+00 | -9.92815795e+00 -7.79447780e-01 -9.05037801e+00 7 1.86957905e+01 4.36598305e+01 4.07668979e+01 | 1.86957905e+01 4.36598305e+01 4.07668979e+01 8 4.19397620e+01 -5.30525704e+01 -1.38743971e+01 | 4.19397620e+01 -5.30525704e+01 -1.38743971e+01 9 -5.07073945e+01 1.01721877e+01 -1.78421228e+01 | -5.07073945e+01 1.01721877e+01 -1.78421228e+01 10 -9.92815795e+00 -7.79447780e-01 -9.05037801e+00 | -9.92815795e+00 -7.79447780e-01 -9.05037801e+00 11 1.86957905e+01 4.36598305e+01 4.07668979e+01 | 1.86957905e+01 4.36598305e+01 4.07668979e+01 12 4.19397620e+01 -5.30525704e+01 -1.38743971e+01 | 4.19397620e+01 -5.30525704e+01 -1.38743971e+01 13 -5.07073945e+01 1.01721877e+01 -1.78421228e+01 | -5.07073945e+01 1.01721877e+01 -1.78421228e+01 14 -9.92815795e+00 -7.79447780e-01 -9.05037801e+00 | -9.92815795e+00 -7.79447780e-01 -9.05037801e+00 15 1.86957905e+01 4.36598305e+01 4.07668979e+01 | 1.86957905e+01 4.36598305e+01 4.07668979e+01 16 4.19397620e+01 -5.30525704e+01 -1.38743971e+01 | 4.19397620e+01 -5.30525704e+01 -1.38743971e+01 17 -5.07073945e+01 1.01721877e+01 -1.78421228e+01 | -5.07073945e+01 1.01721877e+01 -1.78421228e+01 18 -9.92815795e+00 -7.79447780e-01 -9.05037801e+00 | -9.92815795e+00 -7.79447780e-01 -9.05037801e+00 19 1.86957905e+01 4.36598305e+01 4.07668979e+01 | 1.86957905e+01 4.36598305e+01 4.07668979e+01 20 4.19397620e+01 -5.30525704e+01 -1.38743971e+01 | 4.19397620e+01 -5.30525704e+01 -1.38743971e+01 21 -5.07073945e+01 1.01721877e+01 -1.78421228e+01 | -5.07073945e+01 1.01721877e+01 -1.78421228e+01 22 -9.92815795e+00 -7.79447780e-01 -9.05037801e+00 | -9.92815795e+00 -7.79447780e-01 -9.05037801e+00 23 1.86957905e+01 4.36598305e+01 4.07668979e+01 | 1.86957905e+01 4.36598305e+01 4.07668979e+01 24 4.19397620e+01 -5.30525704e+01 -1.38743971e+01 | 4.19397620e+01 -5.30525704e+01 -1.38743971e+01 25 -5.07073945e+01 1.01721877e+01 -1.78421228e+01 | -5.07073945e+01 1.01721877e+01 -1.78421228e+01 26 -9.92815795e+00 -7.79447780e-01 -9.05037801e+00 | -9.92815795e+00 -7.79447780e-01 -9.05037801e+00 27 1.86957905e+01 4.36598305e+01 4.07668979e+01 | 1.86957905e+01 4.36598305e+01 4.07668979e+01 28 4.19397620e+01 -5.30525704e+01 -1.38743971e+01 | 4.19397620e+01 -5.30525704e+01 -1.38743971e+01 29 -5.07073945e+01 1.01721877e+01 -1.78421228e+01 | -5.07073945e+01 1.01721877e+01 -1.78421228e+01 30 -9.92815795e+00 -7.79447780e-01 -9.05037801e+00 | -9.92815795e+00 -7.79447780e-01 -9.05037801e+00 31 1.86957905e+01 4.36598305e+01 4.07668979e+01 | 1.86957905e+01 4.36598305e+01 4.07668979e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-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)) = 219.52940622214868 2^p V(r_1,...,r_N) = 219.52940622214874 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 5.01395683e+01 8.94644373e+01 -8.19048300e+01 | 5.01395683e+01 8.94644373e+01 -8.19048300e+01 1 -5.79564474e+01 -4.68037361e+01 -6.79408754e+01 | -5.79564474e+01 -4.68037361e+01 -6.79408754e+01 2 -1.58658091e+01 -1.49772766e+01 5.07684378e+01 | -1.58658091e+01 -1.49772766e+01 5.07684378e+01 3 2.36826883e+01 -2.76834247e+01 9.90772676e+01 | 2.36826883e+01 -2.76834247e+01 9.90772676e+01 4 5.01395683e+01 8.94644373e+01 -8.19048300e+01 | 5.01395683e+01 8.94644373e+01 -8.19048300e+01 5 -5.79564474e+01 -4.68037361e+01 -6.79408754e+01 | -5.79564474e+01 -4.68037361e+01 -6.79408754e+01 6 -1.58658091e+01 -1.49772766e+01 5.07684378e+01 | -1.58658091e+01 -1.49772766e+01 5.07684378e+01 7 2.36826883e+01 -2.76834247e+01 9.90772676e+01 | 2.36826883e+01 -2.76834247e+01 9.90772676e+01 8 5.01395683e+01 8.94644373e+01 -8.19048300e+01 | 5.01395683e+01 8.94644373e+01 -8.19048300e+01 9 -5.79564474e+01 -4.68037361e+01 -6.79408754e+01 | -5.79564474e+01 -4.68037361e+01 -6.79408754e+01 10 -1.58658091e+01 -1.49772766e+01 5.07684378e+01 | -1.58658091e+01 -1.49772766e+01 5.07684378e+01 11 2.36826883e+01 -2.76834247e+01 9.90772676e+01 | 2.36826883e+01 -2.76834247e+01 9.90772676e+01 12 5.01395683e+01 8.94644373e+01 -8.19048300e+01 | 5.01395683e+01 8.94644373e+01 -8.19048300e+01 13 -5.79564474e+01 -4.68037361e+01 -6.79408754e+01 | -5.79564474e+01 -4.68037361e+01 -6.79408754e+01 14 -1.58658091e+01 -1.49772766e+01 5.07684378e+01 | -1.58658091e+01 -1.49772766e+01 5.07684378e+01 15 2.36826883e+01 -2.76834247e+01 9.90772676e+01 | 2.36826883e+01 -2.76834247e+01 9.90772676e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-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)) = 204.9664627268349 2^p V(r_1,...,r_N) = 204.96646272683475 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 -5.95725891e+01 -4.73835817e+01 3.21701504e+01 | -5.95725891e+01 -4.73835817e+01 3.21701504e+01 1 6.24627816e+01 6.78127103e+01 4.69467773e+01 | 6.24627816e+01 6.78127103e+01 4.69467773e+01 2 5.42032257e+01 -7.78784101e+01 -5.01041673e+01 | 5.42032257e+01 -7.78784101e+01 -5.01041673e+01 3 -5.70934183e+01 5.74492815e+01 -2.90127604e+01 | -5.70934183e+01 5.74492815e+01 -2.90127604e+01 4 -5.95725891e+01 -4.73835817e+01 3.21701504e+01 | -5.95725891e+01 -4.73835817e+01 3.21701504e+01 5 6.24627816e+01 6.78127103e+01 4.69467773e+01 | 6.24627816e+01 6.78127103e+01 4.69467773e+01 6 5.42032257e+01 -7.78784101e+01 -5.01041673e+01 | 5.42032257e+01 -7.78784101e+01 -5.01041673e+01 7 -5.70934183e+01 5.74492815e+01 -2.90127604e+01 | -5.70934183e+01 5.74492815e+01 -2.90127604e+01 8 -5.95725891e+01 -4.73835817e+01 3.21701504e+01 | -5.95725891e+01 -4.73835817e+01 3.21701504e+01 9 6.24627816e+01 6.78127103e+01 4.69467773e+01 | 6.24627816e+01 6.78127103e+01 4.69467773e+01 10 5.42032257e+01 -7.78784101e+01 -5.01041673e+01 | 5.42032257e+01 -7.78784101e+01 -5.01041673e+01 11 -5.70934183e+01 5.74492815e+01 -2.90127604e+01 | -5.70934183e+01 5.74492815e+01 -2.90127604e+01 12 -5.95725891e+01 -4.73835817e+01 3.21701504e+01 | -5.95725891e+01 -4.73835817e+01 3.21701504e+01 13 6.24627816e+01 6.78127103e+01 4.69467773e+01 | 6.24627816e+01 6.78127103e+01 4.69467773e+01 14 5.42032257e+01 -7.78784101e+01 -5.01041673e+01 | 5.42032257e+01 -7.78784101e+01 -5.01041673e+01 15 -5.70934183e+01 5.74492815e+01 -2.90127604e+01 | -5.70934183e+01 5.74492815e+01 -2.90127604e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-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)) = 18.396847767085216 2^p V(r_1,...,r_N) = 18.39684776708523 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 -2.24555559e+01 -3.10128939e+01 -9.85558958e+00 | -2.24555559e+01 -3.10128939e+01 -9.85558958e+00 1 2.36849638e+01 3.87719163e+01 -1.95800413e+01 | 2.36849638e+01 3.87719163e+01 -1.95800413e+01 2 1.81864556e+01 -3.66084804e+01 1.95746354e+01 | 1.81864556e+01 -3.66084804e+01 1.95746354e+01 3 -1.94158635e+01 2.88494580e+01 9.86099545e+00 | -1.94158635e+01 2.88494580e+01 9.86099545e+00 4 -2.24555559e+01 -3.10128939e+01 -9.85558958e+00 | -2.24555559e+01 -3.10128939e+01 -9.85558958e+00 5 2.36849638e+01 3.87719163e+01 -1.95800413e+01 | 2.36849638e+01 3.87719163e+01 -1.95800413e+01 6 1.81864556e+01 -3.66084804e+01 1.95746354e+01 | 1.81864556e+01 -3.66084804e+01 1.95746354e+01 7 -1.94158635e+01 2.88494580e+01 9.86099545e+00 | -1.94158635e+01 2.88494580e+01 9.86099545e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-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)) = 205.77376740263747 2^p V(r_1,...,r_N) = 205.77376740263756 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 -5.21818244e+01 -6.94539686e+01 7.86545943e+01 | -5.21818244e+01 -6.94539686e+01 7.86545943e+01 1 3.05395135e+01 -3.64741564e+01 -3.96030289e+00 | 3.05395135e+01 -3.64741564e+01 -3.96030289e+00 2 5.06410772e+01 4.60968394e+01 -6.12120039e+00 | 5.06410772e+01 4.60968394e+01 -6.12120039e+00 3 -2.89987663e+01 5.98312857e+01 -6.85730910e+01 | -2.89987663e+01 5.98312857e+01 -6.85730910e+01 4 -5.21818244e+01 -6.94539686e+01 7.86545943e+01 | -5.21818244e+01 -6.94539686e+01 7.86545943e+01 5 3.05395135e+01 -3.64741564e+01 -3.96030289e+00 | 3.05395135e+01 -3.64741564e+01 -3.96030289e+00 6 5.06410772e+01 4.60968394e+01 -6.12120039e+00 | 5.06410772e+01 4.60968394e+01 -6.12120039e+00 7 -2.89987663e+01 5.98312857e+01 -6.85730910e+01 | -2.89987663e+01 5.98312857e+01 -6.85730910e+01 8 -5.21818244e+01 -6.94539686e+01 7.86545943e+01 | -5.21818244e+01 -6.94539686e+01 7.86545943e+01 9 3.05395135e+01 -3.64741564e+01 -3.96030289e+00 | 3.05395135e+01 -3.64741564e+01 -3.96030289e+00 10 5.06410772e+01 4.60968394e+01 -6.12120039e+00 | 5.06410772e+01 4.60968394e+01 -6.12120039e+00 11 -2.89987663e+01 5.98312857e+01 -6.85730910e+01 | -2.89987663e+01 5.98312857e+01 -6.85730910e+01 12 -5.21818244e+01 -6.94539686e+01 7.86545943e+01 | -5.21818244e+01 -6.94539686e+01 7.86545943e+01 13 3.05395135e+01 -3.64741564e+01 -3.96030289e+00 | 3.05395135e+01 -3.64741564e+01 -3.96030289e+00 14 5.06410772e+01 4.60968394e+01 -6.12120039e+00 | 5.06410772e+01 4.60968394e+01 -6.12120039e+00 15 -2.89987663e+01 5.98312857e+01 -6.85730910e+01 | -2.89987663e+01 5.98312857e+01 -6.85730910e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-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)) = 99.92855982364618 2^p V(r_1,...,r_N) = 99.92855982364625 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 -5.93949075e+01 -1.44033316e+01 -8.23092342e+01 | -5.93949075e+01 -1.44033316e+01 -8.23092342e+01 1 3.73898413e+01 -3.24102360e+01 -4.82061190e+01 | 3.73898413e+01 -3.24102360e+01 -4.82061190e+01 2 7.57709345e+01 -1.93658374e+01 7.63093350e+01 | 7.57709345e+01 -1.93658374e+01 7.63093350e+01 3 -5.37658683e+01 6.61794050e+01 5.42060183e+01 | -5.37658683e+01 6.61794050e+01 5.42060183e+01 4 -5.93949075e+01 -1.44033316e+01 -8.23092342e+01 | -5.93949075e+01 -1.44033316e+01 -8.23092342e+01 5 3.73898413e+01 -3.24102360e+01 -4.82061190e+01 | 3.73898413e+01 -3.24102360e+01 -4.82061190e+01 6 7.57709345e+01 -1.93658374e+01 7.63093350e+01 | 7.57709345e+01 -1.93658374e+01 7.63093350e+01 7 -5.37658683e+01 6.61794050e+01 5.42060183e+01 | -5.37658683e+01 6.61794050e+01 5.42060183e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-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)) = 132.92174683785487 2^p V(r_1,...,r_N) = 132.92174683785493 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 -4.96814620e+01 -8.50110839e+01 -4.10496730e+01 | -4.96814620e+01 -8.50110839e+01 -4.10496730e+01 1 5.62555509e+01 6.97571530e+01 -1.34441401e+01 | 5.62555509e+01 6.97571530e+01 -1.34441401e+01 2 8.62566137e+01 -7.36467466e+01 -1.77885784e+01 | 8.62566137e+01 -7.36467466e+01 -1.77885784e+01 3 -9.28307025e+01 8.89006774e+01 7.22823916e+01 | -9.28307025e+01 8.89006774e+01 7.22823916e+01 4 -4.96814620e+01 -8.50110839e+01 -4.10496730e+01 | -4.96814620e+01 -8.50110839e+01 -4.10496730e+01 5 5.62555509e+01 6.97571530e+01 -1.34441401e+01 | 5.62555509e+01 6.97571530e+01 -1.34441401e+01 6 8.62566137e+01 -7.36467466e+01 -1.77885784e+01 | 8.62566137e+01 -7.36467466e+01 -1.77885784e+01 7 -9.28307025e+01 8.89006774e+01 7.22823916e+01 | -9.28307025e+01 8.89006774e+01 7.22823916e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 230.12320812844976 2^p V(r_1,...,r_N) = 230.12320812844987 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 4.09992005e-01 -1.54195185e+01 1.75669572e+01 | 4.09992005e-01 -1.54195185e+01 1.75669572e+01 1 4.70788869e+00 6.11516951e+00 -6.86519078e+00 | 4.70788869e+00 6.11516951e+00 -6.86519078e+00 2 -4.95133675e+00 -8.47470785e+00 -3.95524654e+00 | -4.95133675e+00 -8.47470785e+00 -3.95524654e+00 3 -1.66543942e-01 1.77790569e+01 -6.74651992e+00 | -1.66543942e-01 1.77790569e+01 -6.74651992e+00 4 4.09992005e-01 -1.54195185e+01 1.75669572e+01 | 4.09992005e-01 -1.54195185e+01 1.75669572e+01 5 4.70788869e+00 6.11516951e+00 -6.86519078e+00 | 4.70788869e+00 6.11516951e+00 -6.86519078e+00 6 -4.95133675e+00 -8.47470785e+00 -3.95524654e+00 | -4.95133675e+00 -8.47470785e+00 -3.95524654e+00 7 -1.66543942e-01 1.77790569e+01 -6.74651992e+00 | -1.66543942e-01 1.77790569e+01 -6.74651992e+00 8 4.09992005e-01 -1.54195185e+01 1.75669572e+01 | 4.09992005e-01 -1.54195185e+01 1.75669572e+01 9 4.70788869e+00 6.11516951e+00 -6.86519078e+00 | 4.70788869e+00 6.11516951e+00 -6.86519078e+00 10 -4.95133675e+00 -8.47470785e+00 -3.95524654e+00 | -4.95133675e+00 -8.47470785e+00 -3.95524654e+00 11 -1.66543942e-01 1.77790569e+01 -6.74651992e+00 | -1.66543942e-01 1.77790569e+01 -6.74651992e+00 12 4.09992005e-01 -1.54195185e+01 1.75669572e+01 | 4.09992005e-01 -1.54195185e+01 1.75669572e+01 13 4.70788869e+00 6.11516951e+00 -6.86519078e+00 | 4.70788869e+00 6.11516951e+00 -6.86519078e+00 14 -4.95133675e+00 -8.47470785e+00 -3.95524654e+00 | -4.95133675e+00 -8.47470785e+00 -3.95524654e+00 15 -1.66543942e-01 1.77790569e+01 -6.74651992e+00 | -1.66543942e-01 1.77790569e+01 -6.74651992e+00 16 4.09992005e-01 -1.54195185e+01 1.75669572e+01 | 4.09992005e-01 -1.54195185e+01 1.75669572e+01 17 4.70788869e+00 6.11516951e+00 -6.86519078e+00 | 4.70788869e+00 6.11516951e+00 -6.86519078e+00 18 -4.95133675e+00 -8.47470785e+00 -3.95524654e+00 | -4.95133675e+00 -8.47470785e+00 -3.95524654e+00 19 -1.66543942e-01 1.77790569e+01 -6.74651992e+00 | -1.66543942e-01 1.77790569e+01 -6.74651992e+00 20 4.09992005e-01 -1.54195185e+01 1.75669572e+01 | 4.09992005e-01 -1.54195185e+01 1.75669572e+01 21 4.70788869e+00 6.11516951e+00 -6.86519078e+00 | 4.70788869e+00 6.11516951e+00 -6.86519078e+00 22 -4.95133675e+00 -8.47470785e+00 -3.95524654e+00 | -4.95133675e+00 -8.47470785e+00 -3.95524654e+00 23 -1.66543942e-01 1.77790569e+01 -6.74651992e+00 | -1.66543942e-01 1.77790569e+01 -6.74651992e+00 24 4.09992005e-01 -1.54195185e+01 1.75669572e+01 | 4.09992005e-01 -1.54195185e+01 1.75669572e+01 25 4.70788869e+00 6.11516951e+00 -6.86519078e+00 | 4.70788869e+00 6.11516951e+00 -6.86519078e+00 26 -4.95133675e+00 -8.47470785e+00 -3.95524654e+00 | -4.95133675e+00 -8.47470785e+00 -3.95524654e+00 27 -1.66543942e-01 1.77790569e+01 -6.74651992e+00 | -1.66543942e-01 1.77790569e+01 -6.74651992e+00 28 4.09992005e-01 -1.54195185e+01 1.75669572e+01 | 4.09992005e-01 -1.54195185e+01 1.75669572e+01 29 4.70788869e+00 6.11516951e+00 -6.86519078e+00 | 4.70788869e+00 6.11516951e+00 -6.86519078e+00 30 -4.95133675e+00 -8.47470785e+00 -3.95524654e+00 | -4.95133675e+00 -8.47470785e+00 -3.95524654e+00 31 -1.66543942e-01 1.77790569e+01 -6.74651992e+00 | -1.66543942e-01 1.77790569e+01 -6.74651992e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 57.35450427417761 2^p V(r_1,...,r_N) = 57.354504274177614 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 -5.40086944e+00 -1.05117148e+01 -1.40538095e+01 | -5.40086944e+00 -1.05117148e+01 -1.40538095e+01 1 4.05207562e+00 6.42379755e+00 -1.49100743e+01 | 4.05207562e+00 6.42379755e+00 -1.49100743e+01 2 -5.96287939e+00 8.17362342e+00 1.38869429e+01 | -5.96287939e+00 8.17362342e+00 1.38869429e+01 3 7.31167321e+00 -4.08570616e+00 1.50769409e+01 | 7.31167321e+00 -4.08570616e+00 1.50769409e+01 4 -5.40086944e+00 -1.05117148e+01 -1.40538095e+01 | -5.40086944e+00 -1.05117148e+01 -1.40538095e+01 5 4.05207562e+00 6.42379755e+00 -1.49100743e+01 | 4.05207562e+00 6.42379755e+00 -1.49100743e+01 6 -5.96287939e+00 8.17362342e+00 1.38869429e+01 | -5.96287939e+00 8.17362342e+00 1.38869429e+01 7 7.31167321e+00 -4.08570616e+00 1.50769409e+01 | 7.31167321e+00 -4.08570616e+00 1.50769409e+01 8 -5.40086944e+00 -1.05117148e+01 -1.40538095e+01 | -5.40086944e+00 -1.05117148e+01 -1.40538095e+01 9 4.05207562e+00 6.42379755e+00 -1.49100743e+01 | 4.05207562e+00 6.42379755e+00 -1.49100743e+01 10 -5.96287939e+00 8.17362342e+00 1.38869429e+01 | -5.96287939e+00 8.17362342e+00 1.38869429e+01 11 7.31167321e+00 -4.08570616e+00 1.50769409e+01 | 7.31167321e+00 -4.08570616e+00 1.50769409e+01 12 -5.40086944e+00 -1.05117148e+01 -1.40538095e+01 | -5.40086944e+00 -1.05117148e+01 -1.40538095e+01 13 4.05207562e+00 6.42379755e+00 -1.49100743e+01 | 4.05207562e+00 6.42379755e+00 -1.49100743e+01 14 -5.96287939e+00 8.17362342e+00 1.38869429e+01 | -5.96287939e+00 8.17362342e+00 1.38869429e+01 15 7.31167321e+00 -4.08570616e+00 1.50769409e+01 | 7.31167321e+00 -4.08570616e+00 1.50769409e+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)) = 122.77659723137339 2^p V(r_1,...,r_N) = 122.77659723137336 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 1.26869086e+01 -2.51012750e+01 1.37587865e+01 | 1.26869086e+01 -2.51012750e+01 1.37587865e+01 1 -1.55403853e+01 2.93371470e+01 1.73724121e+01 | -1.55403853e+01 2.93371470e+01 1.73724121e+01 2 -9.98106145e+00 -2.66838905e+01 -2.12451868e+01 | -9.98106145e+00 -2.66838905e+01 -2.12451868e+01 3 1.28345382e+01 2.24480185e+01 -9.88601190e+00 | 1.28345382e+01 2.24480185e+01 -9.88601190e+00 4 1.26869086e+01 -2.51012750e+01 1.37587865e+01 | 1.26869086e+01 -2.51012750e+01 1.37587865e+01 5 -1.55403853e+01 2.93371470e+01 1.73724121e+01 | -1.55403853e+01 2.93371470e+01 1.73724121e+01 6 -9.98106145e+00 -2.66838905e+01 -2.12451868e+01 | -9.98106145e+00 -2.66838905e+01 -2.12451868e+01 7 1.28345382e+01 2.24480185e+01 -9.88601190e+00 | 1.28345382e+01 2.24480185e+01 -9.88601190e+00 8 1.26869086e+01 -2.51012750e+01 1.37587865e+01 | 1.26869086e+01 -2.51012750e+01 1.37587865e+01 9 -1.55403853e+01 2.93371470e+01 1.73724121e+01 | -1.55403853e+01 2.93371470e+01 1.73724121e+01 10 -9.98106145e+00 -2.66838905e+01 -2.12451868e+01 | -9.98106145e+00 -2.66838905e+01 -2.12451868e+01 11 1.28345382e+01 2.24480185e+01 -9.88601190e+00 | 1.28345382e+01 2.24480185e+01 -9.88601190e+00 12 1.26869086e+01 -2.51012750e+01 1.37587865e+01 | 1.26869086e+01 -2.51012750e+01 1.37587865e+01 13 -1.55403853e+01 2.93371470e+01 1.73724121e+01 | -1.55403853e+01 2.93371470e+01 1.73724121e+01 14 -9.98106145e+00 -2.66838905e+01 -2.12451868e+01 | -9.98106145e+00 -2.66838905e+01 -2.12451868e+01 15 1.28345382e+01 2.24480185e+01 -9.88601190e+00 | 1.28345382e+01 2.24480185e+01 -9.88601190e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 37.65752078721518 2^p V(r_1,...,r_N) = 37.65752078721518 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 -7.82755044e+00 -1.49736111e+01 -1.57130891e+01 | -7.82755044e+00 -1.49736111e+01 -1.57130891e+01 1 8.23736421e+00 2.83902197e+01 -2.44364460e+01 | 8.23736421e+00 2.83902197e+01 -2.44364460e+01 2 6.71049721e+00 -2.80053395e+01 2.59217086e+01 | 6.71049721e+00 -2.80053395e+01 2.59217086e+01 3 -7.12031098e+00 1.45887310e+01 1.42278265e+01 | -7.12031098e+00 1.45887310e+01 1.42278265e+01 4 -7.82755044e+00 -1.49736111e+01 -1.57130891e+01 | -7.82755044e+00 -1.49736111e+01 -1.57130891e+01 5 8.23736421e+00 2.83902197e+01 -2.44364460e+01 | 8.23736421e+00 2.83902197e+01 -2.44364460e+01 6 6.71049721e+00 -2.80053395e+01 2.59217086e+01 | 6.71049721e+00 -2.80053395e+01 2.59217086e+01 7 -7.12031098e+00 1.45887310e+01 1.42278265e+01 | -7.12031098e+00 1.45887310e+01 1.42278265e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 50.703492792810216 2^p V(r_1,...,r_N) = 50.70349279281022 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 -1.34151713e+01 -5.70063611e+00 -7.92476179e+00 | -1.34151713e+01 -5.70063611e+00 -7.92476179e+00 1 1.23085146e+01 -8.53213196e+00 -1.41668614e+01 | 1.23085146e+01 -8.53213196e+00 -1.41668614e+01 2 1.43357011e+01 1.12649454e+01 1.34774426e+01 | 1.43357011e+01 1.12649454e+01 1.34774426e+01 3 -1.32290444e+01 2.96782264e+00 8.61418063e+00 | -1.32290444e+01 2.96782264e+00 8.61418063e+00 4 -1.34151713e+01 -5.70063611e+00 -7.92476179e+00 | -1.34151713e+01 -5.70063611e+00 -7.92476179e+00 5 1.23085146e+01 -8.53213196e+00 -1.41668614e+01 | 1.23085146e+01 -8.53213196e+00 -1.41668614e+01 6 1.43357011e+01 1.12649454e+01 1.34774426e+01 | 1.43357011e+01 1.12649454e+01 1.34774426e+01 7 -1.32290444e+01 2.96782264e+00 8.61418063e+00 | -1.32290444e+01 2.96782264e+00 8.61418063e+00 8 -1.34151713e+01 -5.70063611e+00 -7.92476179e+00 | -1.34151713e+01 -5.70063611e+00 -7.92476179e+00 9 1.23085146e+01 -8.53213196e+00 -1.41668614e+01 | 1.23085146e+01 -8.53213196e+00 -1.41668614e+01 10 1.43357011e+01 1.12649454e+01 1.34774426e+01 | 1.43357011e+01 1.12649454e+01 1.34774426e+01 11 -1.32290444e+01 2.96782264e+00 8.61418063e+00 | -1.32290444e+01 2.96782264e+00 8.61418063e+00 12 -1.34151713e+01 -5.70063611e+00 -7.92476179e+00 | -1.34151713e+01 -5.70063611e+00 -7.92476179e+00 13 1.23085146e+01 -8.53213196e+00 -1.41668614e+01 | 1.23085146e+01 -8.53213196e+00 -1.41668614e+01 14 1.43357011e+01 1.12649454e+01 1.34774426e+01 | 1.43357011e+01 1.12649454e+01 1.34774426e+01 15 -1.32290444e+01 2.96782264e+00 8.61418063e+00 | -1.32290444e+01 2.96782264e+00 8.61418063e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 12.041458658625881 2^p V(r_1,...,r_N) = 12.041458658625874 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 -1.41036661e+01 5.87697387e+00 -1.41651999e+01 | -1.41036661e+01 5.87697387e+00 -1.41651999e+01 1 1.50359413e+01 -8.33487148e+00 -1.40313187e+01 | 1.50359413e+01 -8.33487148e+00 -1.40313187e+01 2 1.08749275e+01 5.35582108e+00 1.68180178e+01 | 1.08749275e+01 5.35582108e+00 1.68180178e+01 3 -1.18072028e+01 -2.89792347e+00 1.13785008e+01 | -1.18072028e+01 -2.89792347e+00 1.13785008e+01 4 -1.41036661e+01 5.87697387e+00 -1.41651999e+01 | -1.41036661e+01 5.87697387e+00 -1.41651999e+01 5 1.50359413e+01 -8.33487148e+00 -1.40313187e+01 | 1.50359413e+01 -8.33487148e+00 -1.40313187e+01 6 1.08749275e+01 5.35582108e+00 1.68180178e+01 | 1.08749275e+01 5.35582108e+00 1.68180178e+01 7 -1.18072028e+01 -2.89792347e+00 1.13785008e+01 | -1.18072028e+01 -2.89792347e+00 1.13785008e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 58.06799459833511 2^p V(r_1,...,r_N) = 58.067994598335105 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 -3.02932802e+01 -3.66877033e+01 4.45820402e+00 | -3.02932802e+01 -3.66877033e+01 4.45820402e+00 1 2.26455192e+01 3.20201273e+01 -6.30606976e+00 | 2.26455192e+01 3.20201273e+01 -6.30606976e+00 2 2.11493531e+01 -1.99528017e+01 3.82883608e+00 | 2.11493531e+01 -1.99528017e+01 3.82883608e+00 3 -1.35015921e+01 2.46203777e+01 -1.98097034e+00 | -1.35015921e+01 2.46203777e+01 -1.98097034e+00 4 -3.02932802e+01 -3.66877033e+01 4.45820402e+00 | -3.02932802e+01 -3.66877033e+01 4.45820402e+00 5 2.26455192e+01 3.20201273e+01 -6.30606976e+00 | 2.26455192e+01 3.20201273e+01 -6.30606976e+00 6 2.11493531e+01 -1.99528017e+01 3.82883608e+00 | 2.11493531e+01 -1.99528017e+01 3.82883608e+00 7 -1.35015921e+01 2.46203777e+01 -1.98097034e+00 | -1.35015921e+01 2.46203777e+01 -1.98097034e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pd Ti, PBC = TTT (Configuration in file "config-PdTi-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)) = 241.1545369089345 2^p V(r_1,...,r_N) = 241.15453690893463 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 1.63840723e+00 6.39937443e+00 -6.98469130e-01 | 1.63840723e+00 6.39937443e+00 -6.98469130e-01 1 8.25428041e+00 1.03819833e+00 2.27645382e+01 | 8.25428041e+00 1.03819833e+00 2.27645382e+01 2 -1.01858466e+00 6.17455210e+00 -8.38681679e+00 | -1.01858466e+00 6.17455210e+00 -8.38681679e+00 3 -8.87410298e+00 -1.36121249e+01 -1.36792523e+01 | -8.87410298e+00 -1.36121249e+01 -1.36792523e+01 4 1.63840723e+00 6.39937443e+00 -6.98469130e-01 | 1.63840723e+00 6.39937443e+00 -6.98469130e-01 5 8.25428041e+00 1.03819833e+00 2.27645382e+01 | 8.25428041e+00 1.03819833e+00 2.27645382e+01 6 -1.01858466e+00 6.17455210e+00 -8.38681679e+00 | -1.01858466e+00 6.17455210e+00 -8.38681679e+00 7 -8.87410298e+00 -1.36121249e+01 -1.36792523e+01 | -8.87410298e+00 -1.36121249e+01 -1.36792523e+01 8 1.63840723e+00 6.39937443e+00 -6.98469130e-01 | 1.63840723e+00 6.39937443e+00 -6.98469130e-01 9 8.25428041e+00 1.03819833e+00 2.27645382e+01 | 8.25428041e+00 1.03819833e+00 2.27645382e+01 10 -1.01858466e+00 6.17455210e+00 -8.38681679e+00 | -1.01858466e+00 6.17455210e+00 -8.38681679e+00 11 -8.87410298e+00 -1.36121249e+01 -1.36792523e+01 | -8.87410298e+00 -1.36121249e+01 -1.36792523e+01 12 1.63840723e+00 6.39937443e+00 -6.98469130e-01 | 1.63840723e+00 6.39937443e+00 -6.98469130e-01 13 8.25428041e+00 1.03819833e+00 2.27645382e+01 | 8.25428041e+00 1.03819833e+00 2.27645382e+01 14 -1.01858466e+00 6.17455210e+00 -8.38681679e+00 | -1.01858466e+00 6.17455210e+00 -8.38681679e+00 15 -8.87410298e+00 -1.36121249e+01 -1.36792523e+01 | -8.87410298e+00 -1.36121249e+01 -1.36792523e+01 16 1.63840723e+00 6.39937443e+00 -6.98469130e-01 | 1.63840723e+00 6.39937443e+00 -6.98469130e-01 17 8.25428041e+00 1.03819833e+00 2.27645382e+01 | 8.25428041e+00 1.03819833e+00 2.27645382e+01 18 -1.01858466e+00 6.17455210e+00 -8.38681679e+00 | -1.01858466e+00 6.17455210e+00 -8.38681679e+00 19 -8.87410298e+00 -1.36121249e+01 -1.36792523e+01 | -8.87410298e+00 -1.36121249e+01 -1.36792523e+01 20 1.63840723e+00 6.39937443e+00 -6.98469130e-01 | 1.63840723e+00 6.39937443e+00 -6.98469130e-01 21 8.25428041e+00 1.03819833e+00 2.27645382e+01 | 8.25428041e+00 1.03819833e+00 2.27645382e+01 22 -1.01858466e+00 6.17455210e+00 -8.38681679e+00 | -1.01858466e+00 6.17455210e+00 -8.38681679e+00 23 -8.87410298e+00 -1.36121249e+01 -1.36792523e+01 | -8.87410298e+00 -1.36121249e+01 -1.36792523e+01 24 1.63840723e+00 6.39937443e+00 -6.98469130e-01 | 1.63840723e+00 6.39937443e+00 -6.98469130e-01 25 8.25428041e+00 1.03819833e+00 2.27645382e+01 | 8.25428041e+00 1.03819833e+00 2.27645382e+01 26 -1.01858466e+00 6.17455210e+00 -8.38681679e+00 | -1.01858466e+00 6.17455210e+00 -8.38681679e+00 27 -8.87410298e+00 -1.36121249e+01 -1.36792523e+01 | -8.87410298e+00 -1.36121249e+01 -1.36792523e+01 28 1.63840723e+00 6.39937443e+00 -6.98469130e-01 | 1.63840723e+00 6.39937443e+00 -6.98469130e-01 29 8.25428041e+00 1.03819833e+00 2.27645382e+01 | 8.25428041e+00 1.03819833e+00 2.27645382e+01 30 -1.01858466e+00 6.17455210e+00 -8.38681679e+00 | -1.01858466e+00 6.17455210e+00 -8.38681679e+00 31 -8.87410298e+00 -1.36121249e+01 -1.36792523e+01 | -8.87410298e+00 -1.36121249e+01 -1.36792523e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pd Ti, PBC = TTF (Configuration in file "config-PdTi-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)) = 86.39814798031344 2^p V(r_1,...,r_N) = 86.39814798031342 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 -1.89096124e+01 1.66484181e+01 -2.00010204e+01 | -1.89096124e+01 1.66484181e+01 -2.00010204e+01 1 1.33940161e+01 -2.04845637e+01 -3.61323384e+01 | 1.33940161e+01 -2.04845637e+01 -3.61323384e+01 2 1.04071310e+01 7.74994095e+00 3.03315805e+01 | 1.04071310e+01 7.74994095e+00 3.03315805e+01 3 -4.89153482e+00 -3.91379540e+00 2.58017783e+01 | -4.89153482e+00 -3.91379540e+00 2.58017783e+01 4 -1.89096124e+01 1.66484181e+01 -2.00010204e+01 | -1.89096124e+01 1.66484181e+01 -2.00010204e+01 5 1.33940161e+01 -2.04845637e+01 -3.61323384e+01 | 1.33940161e+01 -2.04845637e+01 -3.61323384e+01 6 1.04071310e+01 7.74994095e+00 3.03315805e+01 | 1.04071310e+01 7.74994095e+00 3.03315805e+01 7 -4.89153482e+00 -3.91379540e+00 2.58017783e+01 | -4.89153482e+00 -3.91379540e+00 2.58017783e+01 8 -1.89096124e+01 1.66484181e+01 -2.00010204e+01 | -1.89096124e+01 1.66484181e+01 -2.00010204e+01 9 1.33940161e+01 -2.04845637e+01 -3.61323384e+01 | 1.33940161e+01 -2.04845637e+01 -3.61323384e+01 10 1.04071310e+01 7.74994095e+00 3.03315805e+01 | 1.04071310e+01 7.74994095e+00 3.03315805e+01 11 -4.89153482e+00 -3.91379540e+00 2.58017783e+01 | -4.89153482e+00 -3.91379540e+00 2.58017783e+01 12 -1.89096124e+01 1.66484181e+01 -2.00010204e+01 | -1.89096124e+01 1.66484181e+01 -2.00010204e+01 13 1.33940161e+01 -2.04845637e+01 -3.61323384e+01 | 1.33940161e+01 -2.04845637e+01 -3.61323384e+01 14 1.04071310e+01 7.74994095e+00 3.03315805e+01 | 1.04071310e+01 7.74994095e+00 3.03315805e+01 15 -4.89153482e+00 -3.91379540e+00 2.58017783e+01 | -4.89153482e+00 -3.91379540e+00 2.58017783e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pd Ti, PBC = TFT (Configuration in file "config-PdTi-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)) = 173.57909186646967 2^p V(r_1,...,r_N) = 173.57909186646964 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 -3.20934553e+01 -2.76758913e+01 -1.74023558e+01 | -3.20934553e+01 -2.76758913e+01 -1.74023558e+01 1 1.70587126e+01 3.76164057e+01 -4.38325918e+00 | 1.70587126e+01 3.76164057e+01 -4.38325918e+00 2 2.72405470e+01 -3.85899357e+01 2.20976351e+01 | 2.72405470e+01 -3.85899357e+01 2.20976351e+01 3 -1.22058043e+01 2.86494213e+01 -3.12020147e-01 | -1.22058043e+01 2.86494213e+01 -3.12020147e-01 4 -3.20934553e+01 -2.76758913e+01 -1.74023558e+01 | -3.20934553e+01 -2.76758913e+01 -1.74023558e+01 5 1.70587126e+01 3.76164057e+01 -4.38325918e+00 | 1.70587126e+01 3.76164057e+01 -4.38325918e+00 6 2.72405470e+01 -3.85899357e+01 2.20976351e+01 | 2.72405470e+01 -3.85899357e+01 2.20976351e+01 7 -1.22058043e+01 2.86494213e+01 -3.12020147e-01 | -1.22058043e+01 2.86494213e+01 -3.12020147e-01 8 -3.20934553e+01 -2.76758913e+01 -1.74023558e+01 | -3.20934553e+01 -2.76758913e+01 -1.74023558e+01 9 1.70587126e+01 3.76164057e+01 -4.38325918e+00 | 1.70587126e+01 3.76164057e+01 -4.38325918e+00 10 2.72405470e+01 -3.85899357e+01 2.20976351e+01 | 2.72405470e+01 -3.85899357e+01 2.20976351e+01 11 -1.22058043e+01 2.86494213e+01 -3.12020147e-01 | -1.22058043e+01 2.86494213e+01 -3.12020147e-01 12 -3.20934553e+01 -2.76758913e+01 -1.74023558e+01 | -3.20934553e+01 -2.76758913e+01 -1.74023558e+01 13 1.70587126e+01 3.76164057e+01 -4.38325918e+00 | 1.70587126e+01 3.76164057e+01 -4.38325918e+00 14 2.72405470e+01 -3.85899357e+01 2.20976351e+01 | 2.72405470e+01 -3.85899357e+01 2.20976351e+01 15 -1.22058043e+01 2.86494213e+01 -3.12020147e-01 | -1.22058043e+01 2.86494213e+01 -3.12020147e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pd Ti, PBC = TFF (Configuration in file "config-PdTi-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)) = 28.794807039601178 2^p V(r_1,...,r_N) = 28.794807039601206 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 8.41501163e+00 -1.69051892e+01 -1.82082939e+01 | 8.41501163e+00 -1.69051892e+01 -1.82082939e+01 1 -1.87630476e+01 2.23020093e+01 -3.25874818e+01 | -1.87630476e+01 2.23020093e+01 -3.25874818e+01 2 -9.60462186e+00 -2.30096073e+01 1.84594783e+01 | -9.60462186e+00 -2.30096073e+01 1.84594783e+01 3 1.99526578e+01 1.76127872e+01 3.23362974e+01 | 1.99526578e+01 1.76127872e+01 3.23362974e+01 4 8.41501163e+00 -1.69051892e+01 -1.82082939e+01 | 8.41501163e+00 -1.69051892e+01 -1.82082939e+01 5 -1.87630476e+01 2.23020093e+01 -3.25874818e+01 | -1.87630476e+01 2.23020093e+01 -3.25874818e+01 6 -9.60462186e+00 -2.30096073e+01 1.84594783e+01 | -9.60462186e+00 -2.30096073e+01 1.84594783e+01 7 1.99526578e+01 1.76127872e+01 3.23362974e+01 | 1.99526578e+01 1.76127872e+01 3.23362974e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pd Ti, PBC = FTT (Configuration in file "config-PdTi-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)) = 126.52281175171179 2^p V(r_1,...,r_N) = 126.52281175171183 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 -2.75194601e+01 -6.70290028e+00 5.10431883e+00 | -2.75194601e+01 -6.70290028e+00 5.10431883e+00 1 1.41637847e+01 4.06719031e+01 4.02956890e+01 | 1.41637847e+01 4.06719031e+01 4.02956890e+01 2 3.71869267e+01 -4.20345367e+01 -4.70264107e+01 | 3.71869267e+01 -4.20345367e+01 -4.70264107e+01 3 -2.38312513e+01 8.06553388e+00 1.62640288e+00 | -2.38312513e+01 8.06553388e+00 1.62640288e+00 4 -2.75194601e+01 -6.70290028e+00 5.10431883e+00 | -2.75194601e+01 -6.70290028e+00 5.10431883e+00 5 1.41637847e+01 4.06719031e+01 4.02956890e+01 | 1.41637847e+01 4.06719031e+01 4.02956890e+01 6 3.71869267e+01 -4.20345367e+01 -4.70264107e+01 | 3.71869267e+01 -4.20345367e+01 -4.70264107e+01 7 -2.38312513e+01 8.06553388e+00 1.62640288e+00 | -2.38312513e+01 8.06553388e+00 1.62640288e+00 8 -2.75194601e+01 -6.70290028e+00 5.10431883e+00 | -2.75194601e+01 -6.70290028e+00 5.10431883e+00 9 1.41637847e+01 4.06719031e+01 4.02956890e+01 | 1.41637847e+01 4.06719031e+01 4.02956890e+01 10 3.71869267e+01 -4.20345367e+01 -4.70264107e+01 | 3.71869267e+01 -4.20345367e+01 -4.70264107e+01 11 -2.38312513e+01 8.06553388e+00 1.62640288e+00 | -2.38312513e+01 8.06553388e+00 1.62640288e+00 12 -2.75194601e+01 -6.70290028e+00 5.10431883e+00 | -2.75194601e+01 -6.70290028e+00 5.10431883e+00 13 1.41637847e+01 4.06719031e+01 4.02956890e+01 | 1.41637847e+01 4.06719031e+01 4.02956890e+01 14 3.71869267e+01 -4.20345367e+01 -4.70264107e+01 | 3.71869267e+01 -4.20345367e+01 -4.70264107e+01 15 -2.38312513e+01 8.06553388e+00 1.62640288e+00 | -2.38312513e+01 8.06553388e+00 1.62640288e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pd Ti, PBC = FTF (Configuration in file "config-PdTi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 108.60348143766375 2^p V(r_1,...,r_N) = 108.60348143766376 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 -1.25669450e+02 -1.39232707e+01 -1.38870429e+02 | -1.25669450e+02 -1.39232707e+01 -1.38870429e+02 1 2.07957648e+01 2.01171533e+01 -2.88483014e+01 | 2.07957648e+01 2.01171533e+01 -2.88483014e+01 2 1.12268899e+02 -2.48059715e+00 1.41814204e+02 | 1.12268899e+02 -2.48059715e+00 1.41814204e+02 3 -7.39521368e+00 -3.71328541e+00 2.59045264e+01 | -7.39521368e+00 -3.71328541e+00 2.59045264e+01 4 -1.25669450e+02 -1.39232707e+01 -1.38870429e+02 | -1.25669450e+02 -1.39232707e+01 -1.38870429e+02 5 2.07957648e+01 2.01171533e+01 -2.88483014e+01 | 2.07957648e+01 2.01171533e+01 -2.88483014e+01 6 1.12268899e+02 -2.48059715e+00 1.41814204e+02 | 1.12268899e+02 -2.48059715e+00 1.41814204e+02 7 -7.39521368e+00 -3.71328541e+00 2.59045264e+01 | -7.39521368e+00 -3.71328541e+00 2.59045264e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Pd Ti, PBC = FFT (Configuration in file "config-PdTi-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)) = 17.929384246421897 2^p V(r_1,...,r_N) = 17.929384246421886 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 -2.95975216e+01 -1.31843671e+01 -1.03999181e+01 | -2.95975216e+01 -1.31843671e+01 -1.03999181e+01 1 1.69602249e+01 1.18040989e+01 -6.83812037e+00 | 1.69602249e+01 1.18040989e+01 -6.83812037e+00 2 3.04360218e+01 -1.74956119e+01 9.40772210e+00 | 3.04360218e+01 -1.74956119e+01 9.40772210e+00 3 -1.77987251e+01 1.88758802e+01 7.83031636e+00 | -1.77987251e+01 1.88758802e+01 7.83031636e+00 4 -2.95975216e+01 -1.31843671e+01 -1.03999181e+01 | -2.95975216e+01 -1.31843671e+01 -1.03999181e+01 5 1.69602249e+01 1.18040989e+01 -6.83812037e+00 | 1.69602249e+01 1.18040989e+01 -6.83812037e+00 6 3.04360218e+01 -1.74956119e+01 9.40772210e+00 | 3.04360218e+01 -1.74956119e+01 9.40772210e+00 7 -1.77987251e+01 1.88758802e+01 7.83031636e+00 | -1.77987251e+01 1.88758802e+01 7.83031636e+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.