!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ChoiKimSeol_2017_CrMn__MO_671124822359_001 Supported species : Cr Mn random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-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)) = 123.67372405144364 2^p V(r_1,...,r_N) = 123.67372405144378 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 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 | 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 1 -4.17864995e+01 2.46865207e+01 -1.70595761e+01 | -4.17864995e+01 2.46865207e+01 -1.70595761e+01 2 -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 | -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 3 2.24482901e+01 1.33242827e+01 2.92618403e+01 | 2.24482901e+01 1.33242827e+01 2.92618403e+01 4 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 | 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 5 -4.17864995e+01 2.46865207e+01 -1.70595761e+01 | -4.17864995e+01 2.46865207e+01 -1.70595761e+01 6 -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 | -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 7 2.24482901e+01 1.33242827e+01 2.92618403e+01 | 2.24482901e+01 1.33242827e+01 2.92618403e+01 8 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 | 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 9 -4.17864995e+01 2.46865207e+01 -1.70595761e+01 | -4.17864995e+01 2.46865207e+01 -1.70595761e+01 10 -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 | -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 11 2.24482901e+01 1.33242827e+01 2.92618403e+01 | 2.24482901e+01 1.33242827e+01 2.92618403e+01 12 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 | 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 13 -4.17864995e+01 2.46865207e+01 -1.70595761e+01 | -4.17864995e+01 2.46865207e+01 -1.70595761e+01 14 -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 | -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 15 2.24482901e+01 1.33242827e+01 2.92618403e+01 | 2.24482901e+01 1.33242827e+01 2.92618403e+01 16 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 | 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 17 -4.17864995e+01 2.46865207e+01 -1.70595761e+01 | -4.17864995e+01 2.46865207e+01 -1.70595761e+01 18 -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 | -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 19 2.24482901e+01 1.33242827e+01 2.92618403e+01 | 2.24482901e+01 1.33242827e+01 2.92618403e+01 20 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 | 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 21 -4.17864995e+01 2.46865207e+01 -1.70595761e+01 | -4.17864995e+01 2.46865207e+01 -1.70595761e+01 22 -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 | -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 23 2.24482901e+01 1.33242827e+01 2.92618403e+01 | 2.24482901e+01 1.33242827e+01 2.92618403e+01 24 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 | 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 25 -4.17864995e+01 2.46865207e+01 -1.70595761e+01 | -4.17864995e+01 2.46865207e+01 -1.70595761e+01 26 -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 | -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 27 2.24482901e+01 1.33242827e+01 2.92618403e+01 | 2.24482901e+01 1.33242827e+01 2.92618403e+01 28 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 | 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 29 -4.17864995e+01 2.46865207e+01 -1.70595761e+01 | -4.17864995e+01 2.46865207e+01 -1.70595761e+01 30 -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 | -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 31 2.24482901e+01 1.33242827e+01 2.92618403e+01 | 2.24482901e+01 1.33242827e+01 2.92618403e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-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)) = 33.39494175915924 2^p V(r_1,...,r_N) = 33.394941759159174 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 -1.44945229e+01 -7.02098062e+00 -3.43329595e+01 | -1.44945229e+01 -7.02098062e+00 -3.43329595e+01 1 4.82755338e+00 2.26430235e+00 -1.98092518e+01 | 4.82755338e+00 2.26430235e+00 -1.98092518e+01 2 2.69857409e+01 -1.24027735e+01 2.91226455e+01 | 2.69857409e+01 -1.24027735e+01 2.91226455e+01 3 -1.73187714e+01 1.71594518e+01 2.50195659e+01 | -1.73187714e+01 1.71594518e+01 2.50195659e+01 4 -1.44945229e+01 -7.02098062e+00 -3.43329595e+01 | -1.44945229e+01 -7.02098062e+00 -3.43329595e+01 5 4.82755338e+00 2.26430235e+00 -1.98092518e+01 | 4.82755338e+00 2.26430235e+00 -1.98092518e+01 6 2.69857409e+01 -1.24027735e+01 2.91226455e+01 | 2.69857409e+01 -1.24027735e+01 2.91226455e+01 7 -1.73187714e+01 1.71594518e+01 2.50195659e+01 | -1.73187714e+01 1.71594518e+01 2.50195659e+01 8 -1.44945229e+01 -7.02098062e+00 -3.43329595e+01 | -1.44945229e+01 -7.02098062e+00 -3.43329595e+01 9 4.82755338e+00 2.26430235e+00 -1.98092518e+01 | 4.82755338e+00 2.26430235e+00 -1.98092518e+01 10 2.69857409e+01 -1.24027735e+01 2.91226455e+01 | 2.69857409e+01 -1.24027735e+01 2.91226455e+01 11 -1.73187714e+01 1.71594518e+01 2.50195659e+01 | -1.73187714e+01 1.71594518e+01 2.50195659e+01 12 -1.44945229e+01 -7.02098062e+00 -3.43329595e+01 | -1.44945229e+01 -7.02098062e+00 -3.43329595e+01 13 4.82755338e+00 2.26430235e+00 -1.98092518e+01 | 4.82755338e+00 2.26430235e+00 -1.98092518e+01 14 2.69857409e+01 -1.24027735e+01 2.91226455e+01 | 2.69857409e+01 -1.24027735e+01 2.91226455e+01 15 -1.73187714e+01 1.71594518e+01 2.50195659e+01 | -1.73187714e+01 1.71594518e+01 2.50195659e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-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)) = 59.12332209631581 2^p V(r_1,...,r_N) = 59.123322096315896 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 2.13923399e+01 -3.44236052e+01 -2.19790207e+01 | 2.13923399e+01 -3.44236052e+01 -2.19790207e+01 1 -2.78967443e+01 2.54027268e+01 -4.98455796e+00 | -2.78967443e+01 2.54027268e+01 -4.98455796e+00 2 -2.94860544e+01 -3.34730253e+01 1.20565419e+01 | -2.94860544e+01 -3.34730253e+01 1.20565419e+01 3 3.59904588e+01 4.24939037e+01 1.49070368e+01 | 3.59904588e+01 4.24939037e+01 1.49070368e+01 4 2.13923399e+01 -3.44236052e+01 -2.19790207e+01 | 2.13923399e+01 -3.44236052e+01 -2.19790207e+01 5 -2.78967443e+01 2.54027268e+01 -4.98455796e+00 | -2.78967443e+01 2.54027268e+01 -4.98455796e+00 6 -2.94860544e+01 -3.34730253e+01 1.20565419e+01 | -2.94860544e+01 -3.34730253e+01 1.20565419e+01 7 3.59904588e+01 4.24939037e+01 1.49070368e+01 | 3.59904588e+01 4.24939037e+01 1.49070368e+01 8 2.13923399e+01 -3.44236052e+01 -2.19790207e+01 | 2.13923399e+01 -3.44236052e+01 -2.19790207e+01 9 -2.78967443e+01 2.54027268e+01 -4.98455796e+00 | -2.78967443e+01 2.54027268e+01 -4.98455796e+00 10 -2.94860544e+01 -3.34730253e+01 1.20565419e+01 | -2.94860544e+01 -3.34730253e+01 1.20565419e+01 11 3.59904588e+01 4.24939037e+01 1.49070368e+01 | 3.59904588e+01 4.24939037e+01 1.49070368e+01 12 2.13923399e+01 -3.44236052e+01 -2.19790207e+01 | 2.13923399e+01 -3.44236052e+01 -2.19790207e+01 13 -2.78967443e+01 2.54027268e+01 -4.98455796e+00 | -2.78967443e+01 2.54027268e+01 -4.98455796e+00 14 -2.94860544e+01 -3.34730253e+01 1.20565419e+01 | -2.94860544e+01 -3.34730253e+01 1.20565419e+01 15 3.59904588e+01 4.24939037e+01 1.49070368e+01 | 3.59904588e+01 4.24939037e+01 1.49070368e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-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)) = 16.36410593850252 2^p V(r_1,...,r_N) = 16.36410593850253 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 1.91932009e+01 -3.08824221e+01 -2.02195863e+01 | 1.91932009e+01 -3.08824221e+01 -2.02195863e+01 1 -2.36371200e+01 2.62440067e+01 -2.14599279e+01 | -2.36371200e+01 2.62440067e+01 -2.14599279e+01 2 -2.03300367e+01 -2.65881537e+01 1.92181742e+01 | -2.03300367e+01 -2.65881537e+01 1.92181742e+01 3 2.47739558e+01 3.12265692e+01 2.24613400e+01 | 2.47739558e+01 3.12265692e+01 2.24613400e+01 4 1.91932009e+01 -3.08824221e+01 -2.02195863e+01 | 1.91932009e+01 -3.08824221e+01 -2.02195863e+01 5 -2.36371200e+01 2.62440067e+01 -2.14599279e+01 | -2.36371200e+01 2.62440067e+01 -2.14599279e+01 6 -2.03300367e+01 -2.65881537e+01 1.92181742e+01 | -2.03300367e+01 -2.65881537e+01 1.92181742e+01 7 2.47739558e+01 3.12265692e+01 2.24613400e+01 | 2.47739558e+01 3.12265692e+01 2.24613400e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-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)) = 60.680598330159256 2^p V(r_1,...,r_N) = 60.680598330159235 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 -2.32980670e+01 -9.54221764e+00 -1.10625033e+01 | -2.32980670e+01 -9.54221764e+00 -1.10625033e+01 1 2.37860475e+01 -3.42275120e+01 2.77623863e+01 | 2.37860475e+01 -3.42275120e+01 2.77623863e+01 2 2.13542351e+01 3.84072115e+01 -3.80841268e+01 | 2.13542351e+01 3.84072115e+01 -3.80841268e+01 3 -2.18422156e+01 5.36251822e+00 2.13842438e+01 | -2.18422156e+01 5.36251822e+00 2.13842438e+01 4 -2.32980670e+01 -9.54221764e+00 -1.10625033e+01 | -2.32980670e+01 -9.54221764e+00 -1.10625033e+01 5 2.37860475e+01 -3.42275120e+01 2.77623863e+01 | 2.37860475e+01 -3.42275120e+01 2.77623863e+01 6 2.13542351e+01 3.84072115e+01 -3.80841268e+01 | 2.13542351e+01 3.84072115e+01 -3.80841268e+01 7 -2.18422156e+01 5.36251822e+00 2.13842438e+01 | -2.18422156e+01 5.36251822e+00 2.13842438e+01 8 -2.32980670e+01 -9.54221764e+00 -1.10625033e+01 | -2.32980670e+01 -9.54221764e+00 -1.10625033e+01 9 2.37860475e+01 -3.42275120e+01 2.77623863e+01 | 2.37860475e+01 -3.42275120e+01 2.77623863e+01 10 2.13542351e+01 3.84072115e+01 -3.80841268e+01 | 2.13542351e+01 3.84072115e+01 -3.80841268e+01 11 -2.18422156e+01 5.36251822e+00 2.13842438e+01 | -2.18422156e+01 5.36251822e+00 2.13842438e+01 12 -2.32980670e+01 -9.54221764e+00 -1.10625033e+01 | -2.32980670e+01 -9.54221764e+00 -1.10625033e+01 13 2.37860475e+01 -3.42275120e+01 2.77623863e+01 | 2.37860475e+01 -3.42275120e+01 2.77623863e+01 14 2.13542351e+01 3.84072115e+01 -3.80841268e+01 | 2.13542351e+01 3.84072115e+01 -3.80841268e+01 15 -2.18422156e+01 5.36251822e+00 2.13842438e+01 | -2.18422156e+01 5.36251822e+00 2.13842438e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-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)) = 25.490557940304516 2^p V(r_1,...,r_N) = 25.490557940304534 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 -3.07996711e+01 1.06935740e+01 -2.60900600e+01 | -3.07996711e+01 1.06935740e+01 -2.60900600e+01 1 2.27818169e+01 -2.76680894e+01 -3.94886553e+01 | 2.27818169e+01 -2.76680894e+01 -3.94886553e+01 2 3.38551852e+01 2.88090132e+01 4.70026792e+01 | 3.38551852e+01 2.88090132e+01 4.70026792e+01 3 -2.58373311e+01 -1.18344978e+01 1.85760361e+01 | -2.58373311e+01 -1.18344978e+01 1.85760361e+01 4 -3.07996711e+01 1.06935740e+01 -2.60900600e+01 | -3.07996711e+01 1.06935740e+01 -2.60900600e+01 5 2.27818169e+01 -2.76680894e+01 -3.94886553e+01 | 2.27818169e+01 -2.76680894e+01 -3.94886553e+01 6 3.38551852e+01 2.88090132e+01 4.70026792e+01 | 3.38551852e+01 2.88090132e+01 4.70026792e+01 7 -2.58373311e+01 -1.18344978e+01 1.85760361e+01 | -2.58373311e+01 -1.18344978e+01 1.85760361e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-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)) = 62.15494979149059 2^p V(r_1,...,r_N) = 62.15494979149062 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 -5.45165687e+01 -3.02732125e+01 3.45307952e+01 | -5.45165687e+01 -3.02732125e+01 3.45307952e+01 1 3.38204776e+01 3.44894569e+01 -3.04802649e+01 | 3.38204776e+01 3.44894569e+01 -3.04802649e+01 2 7.66831284e+01 -4.74939505e+01 -1.29732950e+01 | 7.66831284e+01 -4.74939505e+01 -1.29732950e+01 3 -5.59870373e+01 4.32777060e+01 8.92276475e+00 | -5.59870373e+01 4.32777060e+01 8.92276475e+00 4 -5.45165687e+01 -3.02732125e+01 3.45307952e+01 | -5.45165687e+01 -3.02732125e+01 3.45307952e+01 5 3.38204776e+01 3.44894569e+01 -3.04802649e+01 | 3.38204776e+01 3.44894569e+01 -3.04802649e+01 6 7.66831284e+01 -4.74939505e+01 -1.29732950e+01 | 7.66831284e+01 -4.74939505e+01 -1.29732950e+01 7 -5.59870373e+01 4.32777060e+01 8.92276475e+00 | -5.59870373e+01 4.32777060e+01 8.92276475e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTT (Configuration in file "config-Mn-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)) = 40.43173561239543 2^p V(r_1,...,r_N) = 40.43173561239596 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 -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 | -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 1 2.20840527e+00 4.83377647e+00 -5.21081862e+00 | 2.20840527e+00 4.83377647e+00 -5.21081862e+00 2 2.46747028e+00 -4.58416428e+00 6.16680929e+00 | 2.46747028e+00 -4.58416428e+00 6.16680929e+00 3 -2.54496154e+00 4.70738370e+00 6.77771806e+00 | -2.54496154e+00 4.70738370e+00 6.77771806e+00 4 -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 | -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 5 2.20840527e+00 4.83377647e+00 -5.21081862e+00 | 2.20840527e+00 4.83377647e+00 -5.21081862e+00 6 2.46747028e+00 -4.58416428e+00 6.16680929e+00 | 2.46747028e+00 -4.58416428e+00 6.16680929e+00 7 -2.54496154e+00 4.70738370e+00 6.77771806e+00 | -2.54496154e+00 4.70738370e+00 6.77771806e+00 8 -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 | -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 9 2.20840527e+00 4.83377647e+00 -5.21081862e+00 | 2.20840527e+00 4.83377647e+00 -5.21081862e+00 10 2.46747028e+00 -4.58416428e+00 6.16680929e+00 | 2.46747028e+00 -4.58416428e+00 6.16680929e+00 11 -2.54496154e+00 4.70738370e+00 6.77771806e+00 | -2.54496154e+00 4.70738370e+00 6.77771806e+00 12 -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 | -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 13 2.20840527e+00 4.83377647e+00 -5.21081862e+00 | 2.20840527e+00 4.83377647e+00 -5.21081862e+00 14 2.46747028e+00 -4.58416428e+00 6.16680929e+00 | 2.46747028e+00 -4.58416428e+00 6.16680929e+00 15 -2.54496154e+00 4.70738370e+00 6.77771806e+00 | -2.54496154e+00 4.70738370e+00 6.77771806e+00 16 -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 | -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 17 2.20840527e+00 4.83377647e+00 -5.21081862e+00 | 2.20840527e+00 4.83377647e+00 -5.21081862e+00 18 2.46747028e+00 -4.58416428e+00 6.16680929e+00 | 2.46747028e+00 -4.58416428e+00 6.16680929e+00 19 -2.54496154e+00 4.70738370e+00 6.77771806e+00 | -2.54496154e+00 4.70738370e+00 6.77771806e+00 20 -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 | -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 21 2.20840527e+00 4.83377647e+00 -5.21081862e+00 | 2.20840527e+00 4.83377647e+00 -5.21081862e+00 22 2.46747028e+00 -4.58416428e+00 6.16680929e+00 | 2.46747028e+00 -4.58416428e+00 6.16680929e+00 23 -2.54496154e+00 4.70738370e+00 6.77771806e+00 | -2.54496154e+00 4.70738370e+00 6.77771806e+00 24 -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 | -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 25 2.20840527e+00 4.83377647e+00 -5.21081862e+00 | 2.20840527e+00 4.83377647e+00 -5.21081862e+00 26 2.46747028e+00 -4.58416428e+00 6.16680929e+00 | 2.46747028e+00 -4.58416428e+00 6.16680929e+00 27 -2.54496154e+00 4.70738370e+00 6.77771806e+00 | -2.54496154e+00 4.70738370e+00 6.77771806e+00 28 -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 | -2.13091400e+00 -4.95699590e+00 -7.73370873e+00 29 2.20840527e+00 4.83377647e+00 -5.21081862e+00 | 2.20840527e+00 4.83377647e+00 -5.21081862e+00 30 2.46747028e+00 -4.58416428e+00 6.16680929e+00 | 2.46747028e+00 -4.58416428e+00 6.16680929e+00 31 -2.54496154e+00 4.70738370e+00 6.77771806e+00 | -2.54496154e+00 4.70738370e+00 6.77771806e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TTF (Configuration in file "config-Mn-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)) = 7.450356788598802 2^p V(r_1,...,r_N) = 7.450356788598789 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 -4.17307754e+00 -5.02037988e+00 -1.19064545e+01 | -4.17307754e+00 -5.02037988e+00 -1.19064545e+01 1 3.04846869e+00 3.99611751e+00 -9.62067879e+00 | 3.04846869e+00 3.99611751e+00 -9.62067879e+00 2 3.73512801e+00 -4.04996031e+00 1.18973031e+01 | 3.73512801e+00 -4.04996031e+00 1.18973031e+01 3 -2.61051916e+00 5.07422267e+00 9.62983019e+00 | -2.61051916e+00 5.07422267e+00 9.62983019e+00 4 -4.17307754e+00 -5.02037988e+00 -1.19064545e+01 | -4.17307754e+00 -5.02037988e+00 -1.19064545e+01 5 3.04846869e+00 3.99611751e+00 -9.62067879e+00 | 3.04846869e+00 3.99611751e+00 -9.62067879e+00 6 3.73512801e+00 -4.04996031e+00 1.18973031e+01 | 3.73512801e+00 -4.04996031e+00 1.18973031e+01 7 -2.61051916e+00 5.07422267e+00 9.62983019e+00 | -2.61051916e+00 5.07422267e+00 9.62983019e+00 8 -4.17307754e+00 -5.02037988e+00 -1.19064545e+01 | -4.17307754e+00 -5.02037988e+00 -1.19064545e+01 9 3.04846869e+00 3.99611751e+00 -9.62067879e+00 | 3.04846869e+00 3.99611751e+00 -9.62067879e+00 10 3.73512801e+00 -4.04996031e+00 1.18973031e+01 | 3.73512801e+00 -4.04996031e+00 1.18973031e+01 11 -2.61051916e+00 5.07422267e+00 9.62983019e+00 | -2.61051916e+00 5.07422267e+00 9.62983019e+00 12 -4.17307754e+00 -5.02037988e+00 -1.19064545e+01 | -4.17307754e+00 -5.02037988e+00 -1.19064545e+01 13 3.04846869e+00 3.99611751e+00 -9.62067879e+00 | 3.04846869e+00 3.99611751e+00 -9.62067879e+00 14 3.73512801e+00 -4.04996031e+00 1.18973031e+01 | 3.73512801e+00 -4.04996031e+00 1.18973031e+01 15 -2.61051916e+00 5.07422267e+00 9.62983019e+00 | -2.61051916e+00 5.07422267e+00 9.62983019e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFT (Configuration in file "config-Mn-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)) = 28.195180076548667 2^p V(r_1,...,r_N) = 28.195180076548706 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 8.25282765e+00 -1.16081769e+01 -1.31390566e+01 | 8.25282765e+00 -1.16081769e+01 -1.31390566e+01 1 -6.21056457e-01 9.55713484e+00 -5.13390264e+00 | -6.21056457e-01 9.55713484e+00 -5.13390264e+00 2 -1.12182671e+01 -9.93667079e+00 1.01444793e+01 | -1.12182671e+01 -9.93667079e+00 1.01444793e+01 3 3.58649591e+00 1.19877129e+01 8.12847997e+00 | 3.58649591e+00 1.19877129e+01 8.12847997e+00 4 8.25282765e+00 -1.16081769e+01 -1.31390566e+01 | 8.25282765e+00 -1.16081769e+01 -1.31390566e+01 5 -6.21056457e-01 9.55713484e+00 -5.13390264e+00 | -6.21056457e-01 9.55713484e+00 -5.13390264e+00 6 -1.12182671e+01 -9.93667079e+00 1.01444793e+01 | -1.12182671e+01 -9.93667079e+00 1.01444793e+01 7 3.58649591e+00 1.19877129e+01 8.12847997e+00 | 3.58649591e+00 1.19877129e+01 8.12847997e+00 8 8.25282765e+00 -1.16081769e+01 -1.31390566e+01 | 8.25282765e+00 -1.16081769e+01 -1.31390566e+01 9 -6.21056457e-01 9.55713484e+00 -5.13390264e+00 | -6.21056457e-01 9.55713484e+00 -5.13390264e+00 10 -1.12182671e+01 -9.93667079e+00 1.01444793e+01 | -1.12182671e+01 -9.93667079e+00 1.01444793e+01 11 3.58649591e+00 1.19877129e+01 8.12847997e+00 | 3.58649591e+00 1.19877129e+01 8.12847997e+00 12 8.25282765e+00 -1.16081769e+01 -1.31390566e+01 | 8.25282765e+00 -1.16081769e+01 -1.31390566e+01 13 -6.21056457e-01 9.55713484e+00 -5.13390264e+00 | -6.21056457e-01 9.55713484e+00 -5.13390264e+00 14 -1.12182671e+01 -9.93667079e+00 1.01444793e+01 | -1.12182671e+01 -9.93667079e+00 1.01444793e+01 15 3.58649591e+00 1.19877129e+01 8.12847997e+00 | 3.58649591e+00 1.19877129e+01 8.12847997e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = TFF (Configuration in file "config-Mn-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)) = -8.847438172965363 2^p V(r_1,...,r_N) = -8.847438172965367 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 1.58554021e+00 -5.20444211e+00 -4.16297549e+00 | 1.58554021e+00 -5.20444211e+00 -4.16297549e+00 1 -1.07090851e+00 3.74747802e+00 -3.30708891e+00 | -1.07090851e+00 3.74747802e+00 -3.30708891e+00 2 -2.06133258e+00 -3.54649701e+00 3.70111221e+00 | -2.06133258e+00 -3.54649701e+00 3.70111221e+00 3 1.54670088e+00 5.00346111e+00 3.76895220e+00 | 1.54670088e+00 5.00346111e+00 3.76895220e+00 4 1.58554021e+00 -5.20444211e+00 -4.16297549e+00 | 1.58554021e+00 -5.20444211e+00 -4.16297549e+00 5 -1.07090851e+00 3.74747802e+00 -3.30708891e+00 | -1.07090851e+00 3.74747802e+00 -3.30708891e+00 6 -2.06133258e+00 -3.54649701e+00 3.70111221e+00 | -2.06133258e+00 -3.54649701e+00 3.70111221e+00 7 1.54670088e+00 5.00346111e+00 3.76895220e+00 | 1.54670088e+00 5.00346111e+00 3.76895220e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTT (Configuration in file "config-Mn-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)) = 14.395996064355906 2^p V(r_1,...,r_N) = 14.395996064355884 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 -1.27447332e+01 -5.84250550e-01 -7.80181016e+00 | -1.27447332e+01 -5.84250550e-01 -7.80181016e+00 1 9.35736749e+00 4.95197144e-01 -2.95974799e+00 | 9.35736749e+00 4.95197144e-01 -2.95974799e+00 2 1.30851355e+01 -5.25423047e+00 5.39168107e+00 | 1.30851355e+01 -5.25423047e+00 5.39168107e+00 3 -9.69776984e+00 5.34328388e+00 5.36987709e+00 | -9.69776984e+00 5.34328388e+00 5.36987709e+00 4 -1.27447332e+01 -5.84250550e-01 -7.80181016e+00 | -1.27447332e+01 -5.84250550e-01 -7.80181016e+00 5 9.35736749e+00 4.95197144e-01 -2.95974799e+00 | 9.35736749e+00 4.95197144e-01 -2.95974799e+00 6 1.30851355e+01 -5.25423047e+00 5.39168107e+00 | 1.30851355e+01 -5.25423047e+00 5.39168107e+00 7 -9.69776984e+00 5.34328388e+00 5.36987709e+00 | -9.69776984e+00 5.34328388e+00 5.36987709e+00 8 -1.27447332e+01 -5.84250550e-01 -7.80181016e+00 | -1.27447332e+01 -5.84250550e-01 -7.80181016e+00 9 9.35736749e+00 4.95197144e-01 -2.95974799e+00 | 9.35736749e+00 4.95197144e-01 -2.95974799e+00 10 1.30851355e+01 -5.25423047e+00 5.39168107e+00 | 1.30851355e+01 -5.25423047e+00 5.39168107e+00 11 -9.69776984e+00 5.34328388e+00 5.36987709e+00 | -9.69776984e+00 5.34328388e+00 5.36987709e+00 12 -1.27447332e+01 -5.84250550e-01 -7.80181016e+00 | -1.27447332e+01 -5.84250550e-01 -7.80181016e+00 13 9.35736749e+00 4.95197144e-01 -2.95974799e+00 | 9.35736749e+00 4.95197144e-01 -2.95974799e+00 14 1.30851355e+01 -5.25423047e+00 5.39168107e+00 | 1.30851355e+01 -5.25423047e+00 5.39168107e+00 15 -9.69776984e+00 5.34328388e+00 5.36987709e+00 | -9.69776984e+00 5.34328388e+00 5.36987709e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FTF (Configuration in file "config-Mn-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)) = -3.322077485313486 2^p V(r_1,...,r_N) = -3.3220774853134825 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 -4.54742122e+00 6.99270576e-01 -5.40884924e+00 | -4.54742122e+00 6.99270576e-01 -5.40884924e+00 1 6.65715722e+00 -2.20310555e+00 -1.03211755e+01 | 6.65715722e+00 -2.20310555e+00 -1.03211755e+01 2 5.35570010e+00 3.96722521e+00 6.57854777e+00 | 5.35570010e+00 3.96722521e+00 6.57854777e+00 3 -7.46543610e+00 -2.46339023e+00 9.15147692e+00 | -7.46543610e+00 -2.46339023e+00 9.15147692e+00 4 -4.54742122e+00 6.99270576e-01 -5.40884924e+00 | -4.54742122e+00 6.99270576e-01 -5.40884924e+00 5 6.65715722e+00 -2.20310555e+00 -1.03211755e+01 | 6.65715722e+00 -2.20310555e+00 -1.03211755e+01 6 5.35570010e+00 3.96722521e+00 6.57854777e+00 | 5.35570010e+00 3.96722521e+00 6.57854777e+00 7 -7.46543610e+00 -2.46339023e+00 9.15147692e+00 | -7.46543610e+00 -2.46339023e+00 9.15147692e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mn, PBC = FFT (Configuration in file "config-Mn-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)) = 15.72029743009077 2^p V(r_1,...,r_N) = 15.720297430090778 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 -1.52940261e+01 -1.55039523e+01 -1.05357806e+01 | -1.52940261e+01 -1.55039523e+01 -1.05357806e+01 1 1.51001243e+01 1.68478551e+01 -1.04385520e+01 | 1.51001243e+01 1.68478551e+01 -1.04385520e+01 2 1.44623764e+01 -1.75347585e+01 9.48952938e+00 | 1.44623764e+01 -1.75347585e+01 9.48952938e+00 3 -1.42684746e+01 1.61908557e+01 1.14848031e+01 | -1.42684746e+01 1.61908557e+01 1.14848031e+01 4 -1.52940261e+01 -1.55039523e+01 -1.05357806e+01 | -1.52940261e+01 -1.55039523e+01 -1.05357806e+01 5 1.51001243e+01 1.68478551e+01 -1.04385520e+01 | 1.51001243e+01 1.68478551e+01 -1.04385520e+01 6 1.44623764e+01 -1.75347585e+01 9.48952938e+00 | 1.44623764e+01 -1.75347585e+01 9.48952938e+00 7 -1.42684746e+01 1.61908557e+01 1.14848031e+01 | -1.42684746e+01 1.61908557e+01 1.14848031e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Mn, PBC = TTT (Configuration in file "config-CrMn-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)) = 55.454171531591975 2^p V(r_1,...,r_N) = 55.45417153159207 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 -1.16031371e+01 -3.97441217e+00 1.97275771e+01 | -1.16031371e+01 -3.97441217e+00 1.97275771e+01 1 9.64790017e-01 3.57654148e-01 2.68950663e+00 | 9.64790017e-01 3.57654148e-01 2.68950663e+00 2 7.17992236e+00 -4.48968596e+00 -9.64720901e+00 | 7.17992236e+00 -4.48968596e+00 -9.64720901e+00 3 3.45842476e+00 8.10644398e+00 -1.27698747e+01 | 3.45842476e+00 8.10644398e+00 -1.27698747e+01 4 -1.16031371e+01 -3.97441217e+00 1.97275771e+01 | -1.16031371e+01 -3.97441217e+00 1.97275771e+01 5 9.64790017e-01 3.57654148e-01 2.68950663e+00 | 9.64790017e-01 3.57654148e-01 2.68950663e+00 6 7.17992236e+00 -4.48968596e+00 -9.64720901e+00 | 7.17992236e+00 -4.48968596e+00 -9.64720901e+00 7 3.45842476e+00 8.10644398e+00 -1.27698747e+01 | 3.45842476e+00 8.10644398e+00 -1.27698747e+01 8 -1.16031371e+01 -3.97441217e+00 1.97275771e+01 | -1.16031371e+01 -3.97441217e+00 1.97275771e+01 9 9.64790017e-01 3.57654148e-01 2.68950663e+00 | 9.64790017e-01 3.57654148e-01 2.68950663e+00 10 7.17992236e+00 -4.48968596e+00 -9.64720901e+00 | 7.17992236e+00 -4.48968596e+00 -9.64720901e+00 11 3.45842476e+00 8.10644398e+00 -1.27698747e+01 | 3.45842476e+00 8.10644398e+00 -1.27698747e+01 12 -1.16031371e+01 -3.97441217e+00 1.97275771e+01 | -1.16031371e+01 -3.97441217e+00 1.97275771e+01 13 9.64790017e-01 3.57654148e-01 2.68950663e+00 | 9.64790017e-01 3.57654148e-01 2.68950663e+00 14 7.17992236e+00 -4.48968596e+00 -9.64720901e+00 | 7.17992236e+00 -4.48968596e+00 -9.64720901e+00 15 3.45842476e+00 8.10644398e+00 -1.27698747e+01 | 3.45842476e+00 8.10644398e+00 -1.27698747e+01 16 -1.16031371e+01 -3.97441217e+00 1.97275771e+01 | -1.16031371e+01 -3.97441217e+00 1.97275771e+01 17 9.64790017e-01 3.57654148e-01 2.68950663e+00 | 9.64790017e-01 3.57654148e-01 2.68950663e+00 18 7.17992236e+00 -4.48968596e+00 -9.64720901e+00 | 7.17992236e+00 -4.48968596e+00 -9.64720901e+00 19 3.45842476e+00 8.10644398e+00 -1.27698747e+01 | 3.45842476e+00 8.10644398e+00 -1.27698747e+01 20 -1.16031371e+01 -3.97441217e+00 1.97275771e+01 | -1.16031371e+01 -3.97441217e+00 1.97275771e+01 21 9.64790017e-01 3.57654148e-01 2.68950663e+00 | 9.64790017e-01 3.57654148e-01 2.68950663e+00 22 7.17992236e+00 -4.48968596e+00 -9.64720901e+00 | 7.17992236e+00 -4.48968596e+00 -9.64720901e+00 23 3.45842476e+00 8.10644398e+00 -1.27698747e+01 | 3.45842476e+00 8.10644398e+00 -1.27698747e+01 24 -1.16031371e+01 -3.97441217e+00 1.97275771e+01 | -1.16031371e+01 -3.97441217e+00 1.97275771e+01 25 9.64790017e-01 3.57654148e-01 2.68950663e+00 | 9.64790017e-01 3.57654148e-01 2.68950663e+00 26 7.17992236e+00 -4.48968596e+00 -9.64720901e+00 | 7.17992236e+00 -4.48968596e+00 -9.64720901e+00 27 3.45842476e+00 8.10644398e+00 -1.27698747e+01 | 3.45842476e+00 8.10644398e+00 -1.27698747e+01 28 -1.16031371e+01 -3.97441217e+00 1.97275771e+01 | -1.16031371e+01 -3.97441217e+00 1.97275771e+01 29 9.64790017e-01 3.57654148e-01 2.68950663e+00 | 9.64790017e-01 3.57654148e-01 2.68950663e+00 30 7.17992236e+00 -4.48968596e+00 -9.64720901e+00 | 7.17992236e+00 -4.48968596e+00 -9.64720901e+00 31 3.45842476e+00 8.10644398e+00 -1.27698747e+01 | 3.45842476e+00 8.10644398e+00 -1.27698747e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Mn, PBC = TTF (Configuration in file "config-CrMn-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)) = 1.641123716830428 2^p V(r_1,...,r_N) = 1.6411237168304098 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 -5.24554099e+00 1.02289437e+00 -1.10376944e+01 | -5.24554099e+00 1.02289437e+00 -1.10376944e+01 1 1.29186987e-01 -2.77721154e+00 -1.29704977e+01 | 1.29186987e-01 -2.77721154e+00 -1.29704977e+01 2 1.35628951e+01 6.14087705e+00 9.59323862e+00 | 1.35628951e+01 6.14087705e+00 9.59323862e+00 3 -8.44654114e+00 -4.38655988e+00 1.44149535e+01 | -8.44654114e+00 -4.38655988e+00 1.44149535e+01 4 -5.24554099e+00 1.02289437e+00 -1.10376944e+01 | -5.24554099e+00 1.02289437e+00 -1.10376944e+01 5 1.29186987e-01 -2.77721154e+00 -1.29704977e+01 | 1.29186987e-01 -2.77721154e+00 -1.29704977e+01 6 1.35628951e+01 6.14087705e+00 9.59323862e+00 | 1.35628951e+01 6.14087705e+00 9.59323862e+00 7 -8.44654114e+00 -4.38655988e+00 1.44149535e+01 | -8.44654114e+00 -4.38655988e+00 1.44149535e+01 8 -5.24554099e+00 1.02289437e+00 -1.10376944e+01 | -5.24554099e+00 1.02289437e+00 -1.10376944e+01 9 1.29186987e-01 -2.77721154e+00 -1.29704977e+01 | 1.29186987e-01 -2.77721154e+00 -1.29704977e+01 10 1.35628951e+01 6.14087705e+00 9.59323862e+00 | 1.35628951e+01 6.14087705e+00 9.59323862e+00 11 -8.44654114e+00 -4.38655988e+00 1.44149535e+01 | -8.44654114e+00 -4.38655988e+00 1.44149535e+01 12 -5.24554099e+00 1.02289437e+00 -1.10376944e+01 | -5.24554099e+00 1.02289437e+00 -1.10376944e+01 13 1.29186987e-01 -2.77721154e+00 -1.29704977e+01 | 1.29186987e-01 -2.77721154e+00 -1.29704977e+01 14 1.35628951e+01 6.14087705e+00 9.59323862e+00 | 1.35628951e+01 6.14087705e+00 9.59323862e+00 15 -8.44654114e+00 -4.38655988e+00 1.44149535e+01 | -8.44654114e+00 -4.38655988e+00 1.44149535e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Mn, PBC = TFT (Configuration in file "config-CrMn-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)) = 5.1687314591966285 2^p V(r_1,...,r_N) = 5.168731459196641 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 -2.45332279e+00 -1.10562677e+01 2.58519355e+00 | -2.45332279e+00 -1.10562677e+01 2.58519355e+00 1 4.87002437e+00 1.03572971e+01 7.13032384e+00 | 4.87002437e+00 1.03572971e+01 7.13032384e+00 2 7.01553064e-02 -1.23067980e+01 -2.72893197e+00 | 7.01553064e-02 -1.23067980e+01 -2.72893197e+00 3 -2.48685688e+00 1.30057687e+01 -6.98658543e+00 | -2.48685688e+00 1.30057687e+01 -6.98658543e+00 4 -2.45332279e+00 -1.10562677e+01 2.58519355e+00 | -2.45332279e+00 -1.10562677e+01 2.58519355e+00 5 4.87002437e+00 1.03572971e+01 7.13032384e+00 | 4.87002437e+00 1.03572971e+01 7.13032384e+00 6 7.01553064e-02 -1.23067980e+01 -2.72893197e+00 | 7.01553064e-02 -1.23067980e+01 -2.72893197e+00 7 -2.48685688e+00 1.30057687e+01 -6.98658543e+00 | -2.48685688e+00 1.30057687e+01 -6.98658543e+00 8 -2.45332279e+00 -1.10562677e+01 2.58519355e+00 | -2.45332279e+00 -1.10562677e+01 2.58519355e+00 9 4.87002437e+00 1.03572971e+01 7.13032384e+00 | 4.87002437e+00 1.03572971e+01 7.13032384e+00 10 7.01553064e-02 -1.23067980e+01 -2.72893197e+00 | 7.01553064e-02 -1.23067980e+01 -2.72893197e+00 11 -2.48685688e+00 1.30057687e+01 -6.98658543e+00 | -2.48685688e+00 1.30057687e+01 -6.98658543e+00 12 -2.45332279e+00 -1.10562677e+01 2.58519355e+00 | -2.45332279e+00 -1.10562677e+01 2.58519355e+00 13 4.87002437e+00 1.03572971e+01 7.13032384e+00 | 4.87002437e+00 1.03572971e+01 7.13032384e+00 14 7.01553064e-02 -1.23067980e+01 -2.72893197e+00 | 7.01553064e-02 -1.23067980e+01 -2.72893197e+00 15 -2.48685688e+00 1.30057687e+01 -6.98658543e+00 | -2.48685688e+00 1.30057687e+01 -6.98658543e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Mn, PBC = TFF (Configuration in file "config-CrMn-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)) = -1.7917622292221662 2^p V(r_1,...,r_N) = -1.7917622292221522 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 3.59941541e+00 -8.88679034e+00 -7.82305051e+00 | 3.59941541e+00 -8.88679034e+00 -7.82305051e+00 1 -9.55674812e+00 1.19058365e+01 -1.66140345e+01 | -9.55674812e+00 1.19058365e+01 -1.66140345e+01 2 -4.15069231e+00 -1.13078787e+01 8.28423838e+00 | -4.15069231e+00 -1.13078787e+01 8.28423838e+00 3 1.01080250e+01 8.28883251e+00 1.61528466e+01 | 1.01080250e+01 8.28883251e+00 1.61528466e+01 4 3.59941541e+00 -8.88679034e+00 -7.82305051e+00 | 3.59941541e+00 -8.88679034e+00 -7.82305051e+00 5 -9.55674812e+00 1.19058365e+01 -1.66140345e+01 | -9.55674812e+00 1.19058365e+01 -1.66140345e+01 6 -4.15069231e+00 -1.13078787e+01 8.28423838e+00 | -4.15069231e+00 -1.13078787e+01 8.28423838e+00 7 1.01080250e+01 8.28883251e+00 1.61528466e+01 | 1.01080250e+01 8.28883251e+00 1.61528466e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Mn, PBC = FTT (Configuration in file "config-CrMn-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)) = 31.58728982279225 2^p V(r_1,...,r_N) = 31.587289822792194 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 -1.27236695e+01 -3.35262317e+00 5.93273285e+00 | -1.27236695e+01 -3.35262317e+00 5.93273285e+00 1 1.14853529e+01 2.26192848e+01 2.80997248e+01 | 1.14853529e+01 2.26192848e+01 2.80997248e+01 2 1.64069110e+01 -2.13417961e+01 -2.88601961e+01 | 1.64069110e+01 -2.13417961e+01 -2.88601961e+01 3 -1.51685943e+01 2.07513446e+00 -5.17226157e+00 | -1.51685943e+01 2.07513446e+00 -5.17226157e+00 4 -1.27236695e+01 -3.35262317e+00 5.93273285e+00 | -1.27236695e+01 -3.35262317e+00 5.93273285e+00 5 1.14853529e+01 2.26192848e+01 2.80997248e+01 | 1.14853529e+01 2.26192848e+01 2.80997248e+01 6 1.64069110e+01 -2.13417961e+01 -2.88601961e+01 | 1.64069110e+01 -2.13417961e+01 -2.88601961e+01 7 -1.51685943e+01 2.07513446e+00 -5.17226157e+00 | -1.51685943e+01 2.07513446e+00 -5.17226157e+00 8 -1.27236695e+01 -3.35262317e+00 5.93273285e+00 | -1.27236695e+01 -3.35262317e+00 5.93273285e+00 9 1.14853529e+01 2.26192848e+01 2.80997248e+01 | 1.14853529e+01 2.26192848e+01 2.80997248e+01 10 1.64069110e+01 -2.13417961e+01 -2.88601961e+01 | 1.64069110e+01 -2.13417961e+01 -2.88601961e+01 11 -1.51685943e+01 2.07513446e+00 -5.17226157e+00 | -1.51685943e+01 2.07513446e+00 -5.17226157e+00 12 -1.27236695e+01 -3.35262317e+00 5.93273285e+00 | -1.27236695e+01 -3.35262317e+00 5.93273285e+00 13 1.14853529e+01 2.26192848e+01 2.80997248e+01 | 1.14853529e+01 2.26192848e+01 2.80997248e+01 14 1.64069110e+01 -2.13417961e+01 -2.88601961e+01 | 1.64069110e+01 -2.13417961e+01 -2.88601961e+01 15 -1.51685943e+01 2.07513446e+00 -5.17226157e+00 | -1.51685943e+01 2.07513446e+00 -5.17226157e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Mn, PBC = FTF (Configuration in file "config-CrMn-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)) = 43.052501347598536 2^p V(r_1,...,r_N) = 43.05250134759853 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 -7.67070458e+01 -1.54664825e+01 -8.26460345e+01 | -7.67070458e+01 -1.54664825e+01 -8.26460345e+01 1 7.82200712e+00 8.61808890e+00 -1.32807486e+01 | 7.82200712e+00 8.61808890e+00 -1.32807486e+01 2 7.47537931e+01 4.05932165e-01 8.74997411e+01 | 7.47537931e+01 4.05932165e-01 8.74997411e+01 3 -5.86875435e+00 6.44246142e+00 8.42704202e+00 | -5.86875435e+00 6.44246142e+00 8.42704202e+00 4 -7.67070458e+01 -1.54664825e+01 -8.26460345e+01 | -7.67070458e+01 -1.54664825e+01 -8.26460345e+01 5 7.82200712e+00 8.61808890e+00 -1.32807486e+01 | 7.82200712e+00 8.61808890e+00 -1.32807486e+01 6 7.47537931e+01 4.05932165e-01 8.74997411e+01 | 7.47537931e+01 4.05932165e-01 8.74997411e+01 7 -5.86875435e+00 6.44246142e+00 8.42704202e+00 | -5.86875435e+00 6.44246142e+00 8.42704202e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Mn, PBC = FFT (Configuration in file "config-CrMn-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)) = 38.29655736945379 2^p V(r_1,...,r_N) = 38.29655736945377 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 -2.91833733e+01 -1.86227973e+01 -1.29033639e+01 | -2.91833733e+01 -1.86227973e+01 -1.29033639e+01 1 2.85925950e+01 4.05153747e+01 -2.49015535e+01 | 2.85925950e+01 4.05153747e+01 -2.49015535e+01 2 3.43372973e+01 -4.35668495e+01 2.73015255e+01 | 3.43372973e+01 -4.35668495e+01 2.73015255e+01 3 -3.37465191e+01 2.16742721e+01 1.05033918e+01 | -3.37465191e+01 2.16742721e+01 1.05033918e+01 4 -2.91833733e+01 -1.86227973e+01 -1.29033639e+01 | -2.91833733e+01 -1.86227973e+01 -1.29033639e+01 5 2.85925950e+01 4.05153747e+01 -2.49015535e+01 | 2.85925950e+01 4.05153747e+01 -2.49015535e+01 6 3.43372973e+01 -4.35668495e+01 2.73015255e+01 | 3.43372973e+01 -4.35668495e+01 2.73015255e+01 7 -3.37465191e+01 2.16742721e+01 1.05033918e+01 | -3.37465191e+01 2.16742721e+01 1.05033918e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.