!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 Supported species : Li S random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTT (Configuration in file "config-Li-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)) = -36.15947824739503 2^p V(r_1,...,r_N) = -36.159478247395306 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 7.54058247e-01 -8.86326001e-01 -1.30299011e-01 | 7.54058247e-01 -8.86326001e-01 -1.30299011e-01 1 -1.07508206e+00 9.79301987e-01 1.97886350e-01 | -1.07508206e+00 9.79301987e-01 1.97886350e-01 2 -3.24411962e-01 -5.85610929e-01 -3.37766313e-01 | -3.24411962e-01 -5.85610929e-01 -3.37766313e-01 3 6.45435774e-01 4.92634943e-01 2.70178974e-01 | 6.45435774e-01 4.92634943e-01 2.70178974e-01 4 7.54058247e-01 -8.86326001e-01 -1.30299011e-01 | 7.54058247e-01 -8.86326001e-01 -1.30299011e-01 5 -1.07508206e+00 9.79301987e-01 1.97886350e-01 | -1.07508206e+00 9.79301987e-01 1.97886350e-01 6 -3.24411962e-01 -5.85610929e-01 -3.37766313e-01 | -3.24411962e-01 -5.85610929e-01 -3.37766313e-01 7 6.45435774e-01 4.92634943e-01 2.70178974e-01 | 6.45435774e-01 4.92634943e-01 2.70178974e-01 8 7.54058247e-01 -8.86326001e-01 -1.30299011e-01 | 7.54058247e-01 -8.86326001e-01 -1.30299011e-01 9 -1.07508206e+00 9.79301987e-01 1.97886350e-01 | -1.07508206e+00 9.79301987e-01 1.97886350e-01 10 -3.24411962e-01 -5.85610929e-01 -3.37766313e-01 | -3.24411962e-01 -5.85610929e-01 -3.37766313e-01 11 6.45435774e-01 4.92634943e-01 2.70178974e-01 | 6.45435774e-01 4.92634943e-01 2.70178974e-01 12 7.54058247e-01 -8.86326001e-01 -1.30299011e-01 | 7.54058247e-01 -8.86326001e-01 -1.30299011e-01 13 -1.07508206e+00 9.79301987e-01 1.97886350e-01 | -1.07508206e+00 9.79301987e-01 1.97886350e-01 14 -3.24411962e-01 -5.85610929e-01 -3.37766313e-01 | -3.24411962e-01 -5.85610929e-01 -3.37766313e-01 15 6.45435774e-01 4.92634943e-01 2.70178974e-01 | 6.45435774e-01 4.92634943e-01 2.70178974e-01 16 7.54058247e-01 -8.86326001e-01 -1.30299011e-01 | 7.54058247e-01 -8.86326001e-01 -1.30299011e-01 17 -1.07508206e+00 9.79301987e-01 1.97886350e-01 | -1.07508206e+00 9.79301987e-01 1.97886350e-01 18 -3.24411962e-01 -5.85610929e-01 -3.37766313e-01 | -3.24411962e-01 -5.85610929e-01 -3.37766313e-01 19 6.45435774e-01 4.92634943e-01 2.70178974e-01 | 6.45435774e-01 4.92634943e-01 2.70178974e-01 20 7.54058247e-01 -8.86326001e-01 -1.30299011e-01 | 7.54058247e-01 -8.86326001e-01 -1.30299011e-01 21 -1.07508206e+00 9.79301987e-01 1.97886350e-01 | -1.07508206e+00 9.79301987e-01 1.97886350e-01 22 -3.24411962e-01 -5.85610929e-01 -3.37766313e-01 | -3.24411962e-01 -5.85610929e-01 -3.37766313e-01 23 6.45435774e-01 4.92634943e-01 2.70178974e-01 | 6.45435774e-01 4.92634943e-01 2.70178974e-01 24 7.54058247e-01 -8.86326001e-01 -1.30299011e-01 | 7.54058247e-01 -8.86326001e-01 -1.30299011e-01 25 -1.07508206e+00 9.79301987e-01 1.97886350e-01 | -1.07508206e+00 9.79301987e-01 1.97886350e-01 26 -3.24411962e-01 -5.85610929e-01 -3.37766313e-01 | -3.24411962e-01 -5.85610929e-01 -3.37766313e-01 27 6.45435774e-01 4.92634943e-01 2.70178974e-01 | 6.45435774e-01 4.92634943e-01 2.70178974e-01 28 7.54058247e-01 -8.86326001e-01 -1.30299011e-01 | 7.54058247e-01 -8.86326001e-01 -1.30299011e-01 29 -1.07508206e+00 9.79301987e-01 1.97886350e-01 | -1.07508206e+00 9.79301987e-01 1.97886350e-01 30 -3.24411962e-01 -5.85610929e-01 -3.37766313e-01 | -3.24411962e-01 -5.85610929e-01 -3.37766313e-01 31 6.45435774e-01 4.92634943e-01 2.70178974e-01 | 6.45435774e-01 4.92634943e-01 2.70178974e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTF (Configuration in file "config-Li-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)) = -7.875253982531469 2^p V(r_1,...,r_N) = -7.8752539825316 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.13477263e-01 1.26962362e+00 -2.18620220e+00 | 6.13477263e-01 1.26962362e+00 -2.18620220e+00 1 -8.70856615e-01 -5.04404019e-01 -2.01262767e+00 | -8.70856615e-01 -5.04404019e-01 -2.01262767e+00 2 -5.94994570e-01 -4.53253775e-01 1.82725942e+00 | -5.94994570e-01 -4.53253775e-01 1.82725942e+00 3 8.52373922e-01 -3.11965832e-01 2.37157045e+00 | 8.52373922e-01 -3.11965832e-01 2.37157045e+00 4 6.13477263e-01 1.26962362e+00 -2.18620220e+00 | 6.13477263e-01 1.26962362e+00 -2.18620220e+00 5 -8.70856615e-01 -5.04404019e-01 -2.01262767e+00 | -8.70856615e-01 -5.04404019e-01 -2.01262767e+00 6 -5.94994570e-01 -4.53253775e-01 1.82725942e+00 | -5.94994570e-01 -4.53253775e-01 1.82725942e+00 7 8.52373922e-01 -3.11965832e-01 2.37157045e+00 | 8.52373922e-01 -3.11965832e-01 2.37157045e+00 8 6.13477263e-01 1.26962362e+00 -2.18620220e+00 | 6.13477263e-01 1.26962362e+00 -2.18620220e+00 9 -8.70856615e-01 -5.04404019e-01 -2.01262767e+00 | -8.70856615e-01 -5.04404019e-01 -2.01262767e+00 10 -5.94994570e-01 -4.53253775e-01 1.82725942e+00 | -5.94994570e-01 -4.53253775e-01 1.82725942e+00 11 8.52373922e-01 -3.11965832e-01 2.37157045e+00 | 8.52373922e-01 -3.11965832e-01 2.37157045e+00 12 6.13477263e-01 1.26962362e+00 -2.18620220e+00 | 6.13477263e-01 1.26962362e+00 -2.18620220e+00 13 -8.70856615e-01 -5.04404019e-01 -2.01262767e+00 | -8.70856615e-01 -5.04404019e-01 -2.01262767e+00 14 -5.94994570e-01 -4.53253775e-01 1.82725942e+00 | -5.94994570e-01 -4.53253775e-01 1.82725942e+00 15 8.52373922e-01 -3.11965832e-01 2.37157045e+00 | 8.52373922e-01 -3.11965832e-01 2.37157045e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFT (Configuration in file "config-Li-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)) = -7.614763395813659 2^p V(r_1,...,r_N) = -7.614763395813793 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.32234682e-01 -1.94381844e+00 -6.81691027e-01 | 6.32234682e-01 -1.94381844e+00 -6.81691027e-01 1 -8.58118323e-01 2.06267032e+00 -3.98237247e-01 | -8.58118323e-01 2.06267032e+00 -3.98237247e-01 2 -9.34870098e-01 -2.14653658e+00 4.22794565e-01 | -9.34870098e-01 -2.14653658e+00 4.22794565e-01 3 1.16075374e+00 2.02768469e+00 6.57133709e-01 | 1.16075374e+00 2.02768469e+00 6.57133709e-01 4 6.32234682e-01 -1.94381844e+00 -6.81691027e-01 | 6.32234682e-01 -1.94381844e+00 -6.81691027e-01 5 -8.58118323e-01 2.06267032e+00 -3.98237247e-01 | -8.58118323e-01 2.06267032e+00 -3.98237247e-01 6 -9.34870098e-01 -2.14653658e+00 4.22794565e-01 | -9.34870098e-01 -2.14653658e+00 4.22794565e-01 7 1.16075374e+00 2.02768469e+00 6.57133709e-01 | 1.16075374e+00 2.02768469e+00 6.57133709e-01 8 6.32234682e-01 -1.94381844e+00 -6.81691027e-01 | 6.32234682e-01 -1.94381844e+00 -6.81691027e-01 9 -8.58118323e-01 2.06267032e+00 -3.98237247e-01 | -8.58118323e-01 2.06267032e+00 -3.98237247e-01 10 -9.34870098e-01 -2.14653658e+00 4.22794565e-01 | -9.34870098e-01 -2.14653658e+00 4.22794565e-01 11 1.16075374e+00 2.02768469e+00 6.57133709e-01 | 1.16075374e+00 2.02768469e+00 6.57133709e-01 12 6.32234682e-01 -1.94381844e+00 -6.81691027e-01 | 6.32234682e-01 -1.94381844e+00 -6.81691027e-01 13 -8.58118323e-01 2.06267032e+00 -3.98237247e-01 | -8.58118323e-01 2.06267032e+00 -3.98237247e-01 14 -9.34870098e-01 -2.14653658e+00 4.22794565e-01 | -9.34870098e-01 -2.14653658e+00 4.22794565e-01 15 1.16075374e+00 2.02768469e+00 6.57133709e-01 | 1.16075374e+00 2.02768469e+00 6.57133709e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFF (Configuration in file "config-Li-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)) = -1.9536810787454624 2^p V(r_1,...,r_N) = -1.9536810787454586 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 -2.77338130e-01 -2.03861377e+00 -2.08979844e+00 | -2.77338130e-01 -2.03861377e+00 -2.08979844e+00 1 3.03073956e-01 1.67558153e+00 -1.62659119e+00 | 3.03073956e-01 1.67558153e+00 -1.62659119e+00 2 9.09209425e-01 -1.94232545e+00 1.85359979e+00 | 9.09209425e-01 -1.94232545e+00 1.85359979e+00 3 -9.34945251e-01 2.30535769e+00 1.86278984e+00 | -9.34945251e-01 2.30535769e+00 1.86278984e+00 4 -2.77338130e-01 -2.03861377e+00 -2.08979844e+00 | -2.77338130e-01 -2.03861377e+00 -2.08979844e+00 5 3.03073956e-01 1.67558153e+00 -1.62659119e+00 | 3.03073956e-01 1.67558153e+00 -1.62659119e+00 6 9.09209425e-01 -1.94232545e+00 1.85359979e+00 | 9.09209425e-01 -1.94232545e+00 1.85359979e+00 7 -9.34945251e-01 2.30535769e+00 1.86278984e+00 | -9.34945251e-01 2.30535769e+00 1.86278984e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTT (Configuration in file "config-Li-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)) = -7.984726240351403 2^p V(r_1,...,r_N) = -7.984726240351567 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 -1.71405126e+00 -2.96731796e-01 -2.98446652e-01 | -1.71405126e+00 -2.96731796e-01 -2.98446652e-01 1 1.58097541e+00 -6.63566671e-01 5.57993986e-01 | 1.58097541e+00 -6.63566671e-01 5.57993986e-01 2 2.14305592e+00 9.50037659e-01 -7.71123172e-01 | 2.14305592e+00 9.50037659e-01 -7.71123172e-01 3 -2.00998007e+00 1.02608082e-02 5.11575839e-01 | -2.00998007e+00 1.02608082e-02 5.11575839e-01 4 -1.71405126e+00 -2.96731796e-01 -2.98446652e-01 | -1.71405126e+00 -2.96731796e-01 -2.98446652e-01 5 1.58097541e+00 -6.63566671e-01 5.57993986e-01 | 1.58097541e+00 -6.63566671e-01 5.57993986e-01 6 2.14305592e+00 9.50037659e-01 -7.71123172e-01 | 2.14305592e+00 9.50037659e-01 -7.71123172e-01 7 -2.00998007e+00 1.02608082e-02 5.11575839e-01 | -2.00998007e+00 1.02608082e-02 5.11575839e-01 8 -1.71405126e+00 -2.96731796e-01 -2.98446652e-01 | -1.71405126e+00 -2.96731796e-01 -2.98446652e-01 9 1.58097541e+00 -6.63566671e-01 5.57993986e-01 | 1.58097541e+00 -6.63566671e-01 5.57993986e-01 10 2.14305592e+00 9.50037659e-01 -7.71123172e-01 | 2.14305592e+00 9.50037659e-01 -7.71123172e-01 11 -2.00998007e+00 1.02608082e-02 5.11575839e-01 | -2.00998007e+00 1.02608082e-02 5.11575839e-01 12 -1.71405126e+00 -2.96731796e-01 -2.98446652e-01 | -1.71405126e+00 -2.96731796e-01 -2.98446652e-01 13 1.58097541e+00 -6.63566671e-01 5.57993986e-01 | 1.58097541e+00 -6.63566671e-01 5.57993986e-01 14 2.14305592e+00 9.50037659e-01 -7.71123172e-01 | 2.14305592e+00 9.50037659e-01 -7.71123172e-01 15 -2.00998007e+00 1.02608082e-02 5.11575839e-01 | -2.00998007e+00 1.02608082e-02 5.11575839e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTF (Configuration in file "config-Li-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)) = -1.3826422526966342 2^p V(r_1,...,r_N) = -1.3826422526966378 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 -2.34801276e+00 7.82947956e-02 -2.17802807e+00 | -2.34801276e+00 7.82947956e-02 -2.17802807e+00 1 1.78788647e+00 1.66451934e-01 -1.86886240e+00 | 1.78788647e+00 1.66451934e-01 -1.86886240e+00 2 2.33670940e+00 2.10666048e-01 2.08482286e+00 | 2.33670940e+00 2.10666048e-01 2.08482286e+00 3 -1.77658310e+00 -4.55412778e-01 1.96206762e+00 | -1.77658310e+00 -4.55412778e-01 1.96206762e+00 4 -2.34801276e+00 7.82947956e-02 -2.17802807e+00 | -2.34801276e+00 7.82947956e-02 -2.17802807e+00 5 1.78788647e+00 1.66451934e-01 -1.86886240e+00 | 1.78788647e+00 1.66451934e-01 -1.86886240e+00 6 2.33670940e+00 2.10666048e-01 2.08482286e+00 | 2.33670940e+00 2.10666048e-01 2.08482286e+00 7 -1.77658310e+00 -4.55412778e-01 1.96206762e+00 | -1.77658310e+00 -4.55412778e-01 1.96206762e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FFT (Configuration in file "config-Li-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)) = 0.2466893284721772 2^p V(r_1,...,r_N) = 0.2466893284721744 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 -2.14686477e+00 -2.25841609e+00 7.60871509e-01 | -2.14686477e+00 -2.25841609e+00 7.60871509e-01 1 2.41193369e+00 2.11577898e+00 -7.39500737e-01 | 2.41193369e+00 2.11577898e+00 -7.39500737e-01 2 2.68150228e+00 -2.25090173e+00 -3.32021785e-01 | 2.68150228e+00 -2.25090173e+00 -3.32021785e-01 3 -2.94657120e+00 2.39353884e+00 3.10651012e-01 | -2.94657120e+00 2.39353884e+00 3.10651012e-01 4 -2.14686477e+00 -2.25841609e+00 7.60871509e-01 | -2.14686477e+00 -2.25841609e+00 7.60871509e-01 5 2.41193369e+00 2.11577898e+00 -7.39500737e-01 | 2.41193369e+00 2.11577898e+00 -7.39500737e-01 6 2.68150228e+00 -2.25090173e+00 -3.32021785e-01 | 2.68150228e+00 -2.25090173e+00 -3.32021785e-01 7 -2.94657120e+00 2.39353884e+00 3.10651012e-01 | -2.94657120e+00 2.39353884e+00 3.10651012e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTT (Configuration in file "config-S-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)) = 17.316233475159596 2^p V(r_1,...,r_N) = 17.316233475158413 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.76100247e-01 -2.72530276e+00 -3.55151287e+00 | -9.76100247e-01 -2.72530276e+00 -3.55151287e+00 1 6.27885497e-01 7.80864627e-01 -2.33806815e+00 | 6.27885497e-01 7.80864627e-01 -2.33806815e+00 2 7.37826389e-01 -7.22290981e-01 2.25519615e+00 | 7.37826389e-01 -7.22290981e-01 2.25519615e+00 3 -3.89611639e-01 2.66672911e+00 3.63438487e+00 | -3.89611639e-01 2.66672911e+00 3.63438487e+00 4 -9.76100247e-01 -2.72530276e+00 -3.55151287e+00 | -9.76100247e-01 -2.72530276e+00 -3.55151287e+00 5 6.27885497e-01 7.80864627e-01 -2.33806815e+00 | 6.27885497e-01 7.80864627e-01 -2.33806815e+00 6 7.37826389e-01 -7.22290981e-01 2.25519615e+00 | 7.37826389e-01 -7.22290981e-01 2.25519615e+00 7 -3.89611639e-01 2.66672911e+00 3.63438487e+00 | -3.89611639e-01 2.66672911e+00 3.63438487e+00 8 -9.76100247e-01 -2.72530276e+00 -3.55151287e+00 | -9.76100247e-01 -2.72530276e+00 -3.55151287e+00 9 6.27885497e-01 7.80864627e-01 -2.33806815e+00 | 6.27885497e-01 7.80864627e-01 -2.33806815e+00 10 7.37826389e-01 -7.22290981e-01 2.25519615e+00 | 7.37826389e-01 -7.22290981e-01 2.25519615e+00 11 -3.89611639e-01 2.66672911e+00 3.63438487e+00 | -3.89611639e-01 2.66672911e+00 3.63438487e+00 12 -9.76100247e-01 -2.72530276e+00 -3.55151287e+00 | -9.76100247e-01 -2.72530276e+00 -3.55151287e+00 13 6.27885497e-01 7.80864627e-01 -2.33806815e+00 | 6.27885497e-01 7.80864627e-01 -2.33806815e+00 14 7.37826389e-01 -7.22290981e-01 2.25519615e+00 | 7.37826389e-01 -7.22290981e-01 2.25519615e+00 15 -3.89611639e-01 2.66672911e+00 3.63438487e+00 | -3.89611639e-01 2.66672911e+00 3.63438487e+00 16 -9.76100247e-01 -2.72530276e+00 -3.55151287e+00 | -9.76100247e-01 -2.72530276e+00 -3.55151287e+00 17 6.27885497e-01 7.80864627e-01 -2.33806815e+00 | 6.27885497e-01 7.80864627e-01 -2.33806815e+00 18 7.37826389e-01 -7.22290981e-01 2.25519615e+00 | 7.37826389e-01 -7.22290981e-01 2.25519615e+00 19 -3.89611639e-01 2.66672911e+00 3.63438487e+00 | -3.89611639e-01 2.66672911e+00 3.63438487e+00 20 -9.76100247e-01 -2.72530276e+00 -3.55151287e+00 | -9.76100247e-01 -2.72530276e+00 -3.55151287e+00 21 6.27885497e-01 7.80864627e-01 -2.33806815e+00 | 6.27885497e-01 7.80864627e-01 -2.33806815e+00 22 7.37826389e-01 -7.22290981e-01 2.25519615e+00 | 7.37826389e-01 -7.22290981e-01 2.25519615e+00 23 -3.89611639e-01 2.66672911e+00 3.63438487e+00 | -3.89611639e-01 2.66672911e+00 3.63438487e+00 24 -9.76100247e-01 -2.72530276e+00 -3.55151287e+00 | -9.76100247e-01 -2.72530276e+00 -3.55151287e+00 25 6.27885497e-01 7.80864627e-01 -2.33806815e+00 | 6.27885497e-01 7.80864627e-01 -2.33806815e+00 26 7.37826389e-01 -7.22290981e-01 2.25519615e+00 | 7.37826389e-01 -7.22290981e-01 2.25519615e+00 27 -3.89611639e-01 2.66672911e+00 3.63438487e+00 | -3.89611639e-01 2.66672911e+00 3.63438487e+00 28 -9.76100247e-01 -2.72530276e+00 -3.55151287e+00 | -9.76100247e-01 -2.72530276e+00 -3.55151287e+00 29 6.27885497e-01 7.80864627e-01 -2.33806815e+00 | 6.27885497e-01 7.80864627e-01 -2.33806815e+00 30 7.37826389e-01 -7.22290981e-01 2.25519615e+00 | 7.37826389e-01 -7.22290981e-01 2.25519615e+00 31 -3.89611639e-01 2.66672911e+00 3.63438487e+00 | -3.89611639e-01 2.66672911e+00 3.63438487e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TTF (Configuration in file "config-S-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)) = 3.428366516111049 2^p V(r_1,...,r_N) = 3.428366516111105 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 -1.90054705e+00 -2.31478663e+00 -5.35020648e+00 | -1.90054705e+00 -2.31478663e+00 -5.35020648e+00 1 1.11004145e+00 1.71509324e+00 -3.34165420e+00 | 1.11004145e+00 1.71509324e+00 -3.34165420e+00 2 4.60749345e+00 -4.25385060e+00 5.36227759e+00 | 4.60749345e+00 -4.25385060e+00 5.36227759e+00 3 -3.81698785e+00 4.85354399e+00 3.32958309e+00 | -3.81698785e+00 4.85354399e+00 3.32958309e+00 4 -1.90054705e+00 -2.31478663e+00 -5.35020648e+00 | -1.90054705e+00 -2.31478663e+00 -5.35020648e+00 5 1.11004145e+00 1.71509324e+00 -3.34165420e+00 | 1.11004145e+00 1.71509324e+00 -3.34165420e+00 6 4.60749345e+00 -4.25385060e+00 5.36227759e+00 | 4.60749345e+00 -4.25385060e+00 5.36227759e+00 7 -3.81698785e+00 4.85354399e+00 3.32958309e+00 | -3.81698785e+00 4.85354399e+00 3.32958309e+00 8 -1.90054705e+00 -2.31478663e+00 -5.35020648e+00 | -1.90054705e+00 -2.31478663e+00 -5.35020648e+00 9 1.11004145e+00 1.71509324e+00 -3.34165420e+00 | 1.11004145e+00 1.71509324e+00 -3.34165420e+00 10 4.60749345e+00 -4.25385060e+00 5.36227759e+00 | 4.60749345e+00 -4.25385060e+00 5.36227759e+00 11 -3.81698785e+00 4.85354399e+00 3.32958309e+00 | -3.81698785e+00 4.85354399e+00 3.32958309e+00 12 -1.90054705e+00 -2.31478663e+00 -5.35020648e+00 | -1.90054705e+00 -2.31478663e+00 -5.35020648e+00 13 1.11004145e+00 1.71509324e+00 -3.34165420e+00 | 1.11004145e+00 1.71509324e+00 -3.34165420e+00 14 4.60749345e+00 -4.25385060e+00 5.36227759e+00 | 4.60749345e+00 -4.25385060e+00 5.36227759e+00 15 -3.81698785e+00 4.85354399e+00 3.32958309e+00 | -3.81698785e+00 4.85354399e+00 3.32958309e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFT (Configuration in file "config-S-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)) = 2.3426863986776314 2^p V(r_1,...,r_N) = 2.3426863986774404 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 -2.14094035e+00 -4.13413348e+00 -3.39216949e+00 | -2.14094035e+00 -4.13413348e+00 -3.39216949e+00 1 -1.21270848e+00 3.99258814e+00 -1.29601301e-01 | -1.21270848e+00 3.99258814e+00 -1.29601301e-01 2 3.93189163e+00 -3.96411600e+00 2.75741248e+00 | 3.93189163e+00 -3.96411600e+00 2.75741248e+00 3 -5.78242807e-01 4.10566133e+00 7.64358312e-01 | -5.78242807e-01 4.10566133e+00 7.64358312e-01 4 -2.14094035e+00 -4.13413348e+00 -3.39216949e+00 | -2.14094035e+00 -4.13413348e+00 -3.39216949e+00 5 -1.21270848e+00 3.99258814e+00 -1.29601301e-01 | -1.21270848e+00 3.99258814e+00 -1.29601301e-01 6 3.93189163e+00 -3.96411600e+00 2.75741248e+00 | 3.93189163e+00 -3.96411600e+00 2.75741248e+00 7 -5.78242807e-01 4.10566133e+00 7.64358312e-01 | -5.78242807e-01 4.10566133e+00 7.64358312e-01 8 -2.14094035e+00 -4.13413348e+00 -3.39216949e+00 | -2.14094035e+00 -4.13413348e+00 -3.39216949e+00 9 -1.21270848e+00 3.99258814e+00 -1.29601301e-01 | -1.21270848e+00 3.99258814e+00 -1.29601301e-01 10 3.93189163e+00 -3.96411600e+00 2.75741248e+00 | 3.93189163e+00 -3.96411600e+00 2.75741248e+00 11 -5.78242807e-01 4.10566133e+00 7.64358312e-01 | -5.78242807e-01 4.10566133e+00 7.64358312e-01 12 -2.14094035e+00 -4.13413348e+00 -3.39216949e+00 | -2.14094035e+00 -4.13413348e+00 -3.39216949e+00 13 -1.21270848e+00 3.99258814e+00 -1.29601301e-01 | -1.21270848e+00 3.99258814e+00 -1.29601301e-01 14 3.93189163e+00 -3.96411600e+00 2.75741248e+00 | 3.93189163e+00 -3.96411600e+00 2.75741248e+00 15 -5.78242807e-01 4.10566133e+00 7.64358312e-01 | -5.78242807e-01 4.10566133e+00 7.64358312e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = TFF (Configuration in file "config-S-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)) = -8.01592515878142 2^p V(r_1,...,r_N) = -8.015925158781359 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 5.20841336e-01 -2.94388848e+00 -3.19203058e+00 | 5.20841336e-01 -2.94388848e+00 -3.19203058e+00 1 -4.16438288e-01 1.68177349e+00 -2.11795439e+00 | -4.16438289e-01 1.68177350e+00 -2.11795439e+00 2 -2.20051976e+00 -3.60874945e+00 2.17197366e+00 | -2.20051976e+00 -3.60874945e+00 2.17197366e+00 3 2.09611671e+00 4.87086444e+00 3.13801131e+00 | 2.09611671e+00 4.87086444e+00 3.13801131e+00 4 5.20841336e-01 -2.94388848e+00 -3.19203058e+00 | 5.20841336e-01 -2.94388848e+00 -3.19203058e+00 5 -4.16438289e-01 1.68177351e+00 -2.11795440e+00 | -4.16438289e-01 1.68177350e+00 -2.11795439e+00 6 -2.20051976e+00 -3.60874945e+00 2.17197366e+00 | -2.20051976e+00 -3.60874945e+00 2.17197366e+00 7 2.09611671e+00 4.87086444e+00 3.13801131e+00 | 2.09611671e+00 4.87086444e+00 3.13801131e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTT (Configuration in file "config-S-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)) = 14.401668129125065 2^p V(r_1,...,r_N) = 14.401668129124822 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 -8.74755383e+00 -7.86471723e-01 5.23598299e+00 | -8.74755383e+00 -7.86471723e-01 5.23598299e+00 1 5.47638864e+00 3.13338550e+00 -1.72094266e-01 | 5.47638864e+00 3.13338550e+00 -1.72094266e-01 2 8.59493022e+00 -8.99734427e-01 -3.86841568e+00 | 8.59493022e+00 -8.99734427e-01 -3.86841568e+00 3 -5.32376504e+00 -1.44717935e+00 -1.19547305e+00 | -5.32376504e+00 -1.44717935e+00 -1.19547305e+00 4 -8.74755383e+00 -7.86471723e-01 5.23598299e+00 | -8.74755383e+00 -7.86471723e-01 5.23598299e+00 5 5.47638864e+00 3.13338550e+00 -1.72094266e-01 | 5.47638864e+00 3.13338550e+00 -1.72094266e-01 6 8.59493022e+00 -8.99734427e-01 -3.86841568e+00 | 8.59493022e+00 -8.99734427e-01 -3.86841568e+00 7 -5.32376504e+00 -1.44717935e+00 -1.19547305e+00 | -5.32376504e+00 -1.44717935e+00 -1.19547305e+00 8 -8.74755383e+00 -7.86471723e-01 5.23598299e+00 | -8.74755383e+00 -7.86471723e-01 5.23598299e+00 9 5.47638864e+00 3.13338550e+00 -1.72094266e-01 | 5.47638864e+00 3.13338550e+00 -1.72094266e-01 10 8.59493022e+00 -8.99734427e-01 -3.86841568e+00 | 8.59493022e+00 -8.99734427e-01 -3.86841568e+00 11 -5.32376504e+00 -1.44717935e+00 -1.19547305e+00 | -5.32376504e+00 -1.44717935e+00 -1.19547305e+00 12 -8.74755383e+00 -7.86471723e-01 5.23598299e+00 | -8.74755383e+00 -7.86471723e-01 5.23598299e+00 13 5.47638864e+00 3.13338550e+00 -1.72094266e-01 | 5.47638864e+00 3.13338550e+00 -1.72094266e-01 14 8.59493022e+00 -8.99734427e-01 -3.86841568e+00 | 8.59493022e+00 -8.99734427e-01 -3.86841568e+00 15 -5.32376504e+00 -1.44717935e+00 -1.19547305e+00 | -5.32376504e+00 -1.44717935e+00 -1.19547305e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FTF (Configuration in file "config-S-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)) = -5.411129136326143 2^p V(r_1,...,r_N) = -5.411129136326132 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 -4.45609700e+00 -2.52195592e+00 -3.12581286e+00 | -4.45609700e+00 -2.52195592e+00 -3.12581286e+00 1 4.92289355e+00 2.68497764e+00 -4.18606483e+00 | 4.92289355e+00 2.68497764e+00 -4.18606483e+00 2 3.52896817e+00 -2.09430380e+00 3.14094070e+00 | 3.52896817e+00 -2.09430380e+00 3.14094070e+00 3 -3.99576473e+00 1.93128208e+00 4.17093699e+00 | -3.99576473e+00 1.93128208e+00 4.17093699e+00 4 -4.45609700e+00 -2.52195592e+00 -3.12581286e+00 | -4.45609700e+00 -2.52195592e+00 -3.12581286e+00 5 4.92289355e+00 2.68497764e+00 -4.18606483e+00 | 4.92289355e+00 2.68497764e+00 -4.18606483e+00 6 3.52896817e+00 -2.09430380e+00 3.14094070e+00 | 3.52896817e+00 -2.09430380e+00 3.14094070e+00 7 -3.99576473e+00 1.93128208e+00 4.17093699e+00 | -3.99576473e+00 1.93128208e+00 4.17093699e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = S, PBC = FFT (Configuration in file "config-S-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)) = -2.050332212528851 2^p V(r_1,...,r_N) = -2.05033221252885 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 -4.72339281e+00 -5.10398033e+00 -3.62880733e+00 | -4.72339281e+00 -5.10398033e+00 -3.62880733e+00 1 5.99878380e+00 6.13200896e+00 -4.11625451e+00 | 5.99878380e+00 6.13200896e+00 -4.11625451e+00 2 4.86004489e+00 -4.74201937e+00 2.91070933e+00 | 4.86004489e+00 -4.74201937e+00 2.91070933e+00 3 -6.13543588e+00 3.71399074e+00 4.83435251e+00 | -6.13543588e+00 3.71399074e+00 4.83435251e+00 4 -4.72339281e+00 -5.10398033e+00 -3.62880733e+00 | -4.72339281e+00 -5.10398033e+00 -3.62880733e+00 5 5.99878380e+00 6.13200896e+00 -4.11625451e+00 | 5.99878380e+00 6.13200896e+00 -4.11625451e+00 6 4.86004489e+00 -4.74201937e+00 2.91070933e+00 | 4.86004489e+00 -4.74201937e+00 2.91070933e+00 7 -6.13543588e+00 3.71399074e+00 4.83435251e+00 | -6.13543588e+00 3.71399074e+00 4.83435251e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li S, PBC = TTT (Configuration in file "config-LiS-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)) = -46.22096985654773 2^p V(r_1,...,r_N) = -46.220969856542595 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 -2.70262461e+00 -1.33146405e+00 1.65583143e+00 | -2.70262461e+00 -1.33146405e+00 1.65583143e+00 1 -8.29311202e-02 -1.98809134e-02 1.46542579e+00 | -8.29311202e-02 -1.98809134e-02 1.46542579e+00 2 3.59779572e+00 -8.89839693e-01 -1.77902841e+00 | 3.59779572e+00 -8.89839693e-01 -1.77902841e+00 3 -8.12239993e-01 2.24118466e+00 -1.34222881e+00 | -8.12239993e-01 2.24118466e+00 -1.34222881e+00 4 -2.70262461e+00 -1.33146405e+00 1.65583143e+00 | -2.70262461e+00 -1.33146405e+00 1.65583143e+00 5 -8.29311202e-02 -1.98809134e-02 1.46542579e+00 | -8.29311202e-02 -1.98809134e-02 1.46542579e+00 6 3.59779572e+00 -8.89839693e-01 -1.77902841e+00 | 3.59779572e+00 -8.89839693e-01 -1.77902841e+00 7 -8.12239993e-01 2.24118466e+00 -1.34222881e+00 | -8.12239993e-01 2.24118466e+00 -1.34222881e+00 8 -2.70262461e+00 -1.33146405e+00 1.65583143e+00 | -2.70262461e+00 -1.33146405e+00 1.65583143e+00 9 -8.29311202e-02 -1.98809134e-02 1.46542579e+00 | -8.29311202e-02 -1.98809134e-02 1.46542579e+00 10 3.59779572e+00 -8.89839693e-01 -1.77902841e+00 | 3.59779572e+00 -8.89839693e-01 -1.77902841e+00 11 -8.12239993e-01 2.24118466e+00 -1.34222881e+00 | -8.12239993e-01 2.24118466e+00 -1.34222881e+00 12 -2.70262461e+00 -1.33146405e+00 1.65583143e+00 | -2.70262461e+00 -1.33146405e+00 1.65583143e+00 13 -8.29311202e-02 -1.98809134e-02 1.46542579e+00 | -8.29311202e-02 -1.98809134e-02 1.46542579e+00 14 3.59779572e+00 -8.89839693e-01 -1.77902841e+00 | 3.59779572e+00 -8.89839693e-01 -1.77902841e+00 15 -8.12239993e-01 2.24118466e+00 -1.34222881e+00 | -8.12239993e-01 2.24118466e+00 -1.34222881e+00 16 -2.70262461e+00 -1.33146405e+00 1.65583143e+00 | -2.70262461e+00 -1.33146405e+00 1.65583143e+00 17 -8.29311202e-02 -1.98809134e-02 1.46542579e+00 | -8.29311202e-02 -1.98809134e-02 1.46542579e+00 18 3.59779572e+00 -8.89839693e-01 -1.77902841e+00 | 3.59779572e+00 -8.89839693e-01 -1.77902841e+00 19 -8.12239993e-01 2.24118466e+00 -1.34222881e+00 | -8.12239993e-01 2.24118466e+00 -1.34222881e+00 20 -2.70262461e+00 -1.33146405e+00 1.65583143e+00 | -2.70262461e+00 -1.33146405e+00 1.65583143e+00 21 -8.29311202e-02 -1.98809134e-02 1.46542579e+00 | -8.29311202e-02 -1.98809134e-02 1.46542579e+00 22 3.59779572e+00 -8.89839693e-01 -1.77902841e+00 | 3.59779572e+00 -8.89839693e-01 -1.77902841e+00 23 -8.12239993e-01 2.24118466e+00 -1.34222881e+00 | -8.12239993e-01 2.24118466e+00 -1.34222881e+00 24 -2.70262461e+00 -1.33146405e+00 1.65583143e+00 | -2.70262461e+00 -1.33146405e+00 1.65583143e+00 25 -8.29311202e-02 -1.98809134e-02 1.46542579e+00 | -8.29311202e-02 -1.98809134e-02 1.46542579e+00 26 3.59779572e+00 -8.89839693e-01 -1.77902841e+00 | 3.59779572e+00 -8.89839693e-01 -1.77902841e+00 27 -8.12239993e-01 2.24118466e+00 -1.34222881e+00 | -8.12239993e-01 2.24118466e+00 -1.34222881e+00 28 -2.70262461e+00 -1.33146405e+00 1.65583143e+00 | -2.70262461e+00 -1.33146405e+00 1.65583143e+00 29 -8.29311202e-02 -1.98809134e-02 1.46542579e+00 | -8.29311202e-02 -1.98809134e-02 1.46542579e+00 30 3.59779572e+00 -8.89839693e-01 -1.77902841e+00 | 3.59779572e+00 -8.89839693e-01 -1.77902841e+00 31 -8.12239993e-01 2.24118466e+00 -1.34222881e+00 | -8.12239993e-01 2.24118466e+00 -1.34222881e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li S, PBC = TTF (Configuration in file "config-LiS-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)) = -5.031700329423883 2^p V(r_1,...,r_N) = -5.031700329423763 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 7.86596401e-01 -1.43520584e+00 -4.90331715e+00 | 7.86596401e-01 -1.43520584e+00 -4.90331715e+00 1 -4.70550458e+00 3.33786062e-01 -6.76878421e+00 | -4.70550458e+00 3.33786062e-01 -6.76878421e+00 2 -1.02987982e+00 -2.51465493e-01 3.98287054e+00 | -1.02987982e+00 -2.51465493e-01 3.98287054e+00 3 4.94878800e+00 1.35288527e+00 7.68923082e+00 | 4.94878800e+00 1.35288527e+00 7.68923082e+00 4 7.86596401e-01 -1.43520584e+00 -4.90331715e+00 | 7.86596401e-01 -1.43520584e+00 -4.90331715e+00 5 -4.70550458e+00 3.33786062e-01 -6.76878421e+00 | -4.70550458e+00 3.33786062e-01 -6.76878421e+00 6 -1.02987982e+00 -2.51465493e-01 3.98287054e+00 | -1.02987982e+00 -2.51465493e-01 3.98287054e+00 7 4.94878800e+00 1.35288527e+00 7.68923082e+00 | 4.94878800e+00 1.35288527e+00 7.68923082e+00 8 7.86596401e-01 -1.43520584e+00 -4.90331715e+00 | 7.86596401e-01 -1.43520584e+00 -4.90331715e+00 9 -4.70550458e+00 3.33786062e-01 -6.76878421e+00 | -4.70550458e+00 3.33786062e-01 -6.76878421e+00 10 -1.02987982e+00 -2.51465493e-01 3.98287054e+00 | -1.02987982e+00 -2.51465493e-01 3.98287054e+00 11 4.94878800e+00 1.35288527e+00 7.68923082e+00 | 4.94878800e+00 1.35288527e+00 7.68923082e+00 12 7.86596401e-01 -1.43520584e+00 -4.90331715e+00 | 7.86596401e-01 -1.43520584e+00 -4.90331715e+00 13 -4.70550458e+00 3.33786062e-01 -6.76878421e+00 | -4.70550458e+00 3.33786062e-01 -6.76878421e+00 14 -1.02987982e+00 -2.51465493e-01 3.98287054e+00 | -1.02987982e+00 -2.51465493e-01 3.98287054e+00 15 4.94878800e+00 1.35288527e+00 7.68923082e+00 | 4.94878800e+00 1.35288527e+00 7.68923082e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li S, PBC = TFT (Configuration in file "config-LiS-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)) = -12.889529620536658 2^p V(r_1,...,r_N) = -12.889529620537038 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 -2.28691987e+00 -4.47333791e+00 -2.66542179e+00 | -2.28691987e+00 -4.47333791e+00 -2.66542179e+00 1 1.56856451e+00 6.45117804e+00 -4.52793433e+00 | 1.56856451e+00 6.45117804e+00 -4.52793433e+00 2 2.06097426e+00 -7.15060338e+00 4.62197734e+00 | 2.06097426e+00 -7.15060338e+00 4.62197734e+00 3 -1.34261889e+00 5.17276325e+00 2.57137878e+00 | -1.34261889e+00 5.17276325e+00 2.57137878e+00 4 -2.28691987e+00 -4.47333791e+00 -2.66542179e+00 | -2.28691987e+00 -4.47333791e+00 -2.66542179e+00 5 1.56856451e+00 6.45117804e+00 -4.52793433e+00 | 1.56856451e+00 6.45117804e+00 -4.52793433e+00 6 2.06097426e+00 -7.15060338e+00 4.62197734e+00 | 2.06097426e+00 -7.15060338e+00 4.62197734e+00 7 -1.34261889e+00 5.17276325e+00 2.57137878e+00 | -1.34261889e+00 5.17276325e+00 2.57137878e+00 8 -2.28691987e+00 -4.47333791e+00 -2.66542179e+00 | -2.28691987e+00 -4.47333791e+00 -2.66542179e+00 9 1.56856451e+00 6.45117804e+00 -4.52793433e+00 | 1.56856451e+00 6.45117804e+00 -4.52793433e+00 10 2.06097426e+00 -7.15060338e+00 4.62197734e+00 | 2.06097426e+00 -7.15060338e+00 4.62197734e+00 11 -1.34261889e+00 5.17276325e+00 2.57137878e+00 | -1.34261889e+00 5.17276325e+00 2.57137878e+00 12 -2.28691987e+00 -4.47333791e+00 -2.66542179e+00 | -2.28691987e+00 -4.47333791e+00 -2.66542179e+00 13 1.56856451e+00 6.45117804e+00 -4.52793433e+00 | 1.56856451e+00 6.45117804e+00 -4.52793433e+00 14 2.06097426e+00 -7.15060338e+00 4.62197734e+00 | 2.06097426e+00 -7.15060338e+00 4.62197734e+00 15 -1.34261889e+00 5.17276325e+00 2.57137878e+00 | -1.34261889e+00 5.17276325e+00 2.57137878e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li S, PBC = TFF (Configuration in file "config-LiS-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)) = -15.679618714219039 2^p V(r_1,...,r_N) = -15.679618714219037 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 -2.48964353e+00 -3.92083042e+00 -2.26670895e+00 | -2.48964353e+00 -3.92083042e+00 -2.26670895e+00 1 3.26610957e+00 4.06127299e+00 -3.08362976e+00 | 3.26610957e+00 4.06127299e+00 -3.08362976e+00 2 7.25399781e-01 -2.74468900e+00 2.18742490e+00 | 7.25399781e-01 -2.74468900e+00 2.18742490e+00 3 -1.50186583e+00 2.60424643e+00 3.16291383e+00 | -1.50186583e+00 2.60424642e+00 3.16291382e+00 4 -2.48964353e+00 -3.92083042e+00 -2.26670895e+00 | -2.48964353e+00 -3.92083042e+00 -2.26670895e+00 5 3.26610957e+00 4.06127299e+00 -3.08362976e+00 | 3.26610957e+00 4.06127299e+00 -3.08362976e+00 6 7.25399781e-01 -2.74468900e+00 2.18742490e+00 | 7.25399781e-01 -2.74468900e+00 2.18742490e+00 7 -1.50186583e+00 2.60424640e+00 3.16291380e+00 | -1.50186583e+00 2.60424642e+00 3.16291382e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li S, PBC = FTT (Configuration in file "config-LiS-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)) = -6.027504733018509 2^p V(r_1,...,r_N) = -6.027504733018591 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.32334366e+00 2.38170910e+00 -1.28815101e+00 | -6.32334366e+00 2.38170910e+00 -1.28815101e+00 1 7.71964653e+00 -1.22192747e+00 -1.54966436e+00 | 7.71964653e+00 -1.22192747e+00 -1.54966436e+00 2 4.67542649e+00 -2.81428315e-01 4.59183210e-01 | 4.67542649e+00 -2.81428315e-01 4.59183210e-01 3 -6.07172935e+00 -8.78353317e-01 2.37863215e+00 | -6.07172935e+00 -8.78353317e-01 2.37863215e+00 4 -6.32334366e+00 2.38170910e+00 -1.28815101e+00 | -6.32334366e+00 2.38170910e+00 -1.28815101e+00 5 7.71964653e+00 -1.22192747e+00 -1.54966436e+00 | 7.71964653e+00 -1.22192747e+00 -1.54966436e+00 6 4.67542649e+00 -2.81428315e-01 4.59183210e-01 | 4.67542649e+00 -2.81428315e-01 4.59183210e-01 7 -6.07172935e+00 -8.78353317e-01 2.37863215e+00 | -6.07172935e+00 -8.78353317e-01 2.37863215e+00 8 -6.32334366e+00 2.38170910e+00 -1.28815101e+00 | -6.32334366e+00 2.38170910e+00 -1.28815101e+00 9 7.71964653e+00 -1.22192747e+00 -1.54966436e+00 | 7.71964653e+00 -1.22192747e+00 -1.54966436e+00 10 4.67542649e+00 -2.81428315e-01 4.59183210e-01 | 4.67542649e+00 -2.81428315e-01 4.59183210e-01 11 -6.07172935e+00 -8.78353317e-01 2.37863215e+00 | -6.07172935e+00 -8.78353317e-01 2.37863215e+00 12 -6.32334366e+00 2.38170910e+00 -1.28815101e+00 | -6.32334366e+00 2.38170910e+00 -1.28815101e+00 13 7.71964653e+00 -1.22192747e+00 -1.54966436e+00 | 7.71964653e+00 -1.22192747e+00 -1.54966436e+00 14 4.67542649e+00 -2.81428315e-01 4.59183210e-01 | 4.67542649e+00 -2.81428315e-01 4.59183210e-01 15 -6.07172935e+00 -8.78353317e-01 2.37863215e+00 | -6.07172935e+00 -8.78353317e-01 2.37863215e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li S, PBC = FTF (Configuration in file "config-LiS-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)) = -7.443440829718095 2^p V(r_1,...,r_N) = -7.443440829718062 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 -3.89356351e+00 -2.20544402e+00 -5.04199435e+00 | -3.89356351e+00 -2.20544402e+00 -5.04199435e+00 1 4.87261827e+00 5.66327770e-01 -4.37689041e+00 | 4.87261827e+00 5.66327775e-01 -4.37689041e+00 2 3.34158537e+00 -5.00660820e-01 3.55193320e+00 | 3.34158537e+00 -5.00660820e-01 3.55193320e+00 3 -4.32064013e+00 2.13977707e+00 5.86695156e+00 | -4.32064013e+00 2.13977707e+00 5.86695156e+00 4 -3.89356351e+00 -2.20544402e+00 -5.04199435e+00 | -3.89356351e+00 -2.20544402e+00 -5.04199435e+00 5 4.87261827e+00 5.66327778e-01 -4.37689041e+00 | 4.87261827e+00 5.66327775e-01 -4.37689041e+00 6 3.34158537e+00 -5.00660820e-01 3.55193320e+00 | 3.34158537e+00 -5.00660820e-01 3.55193320e+00 7 -4.32064013e+00 2.13977707e+00 5.86695156e+00 | -4.32064013e+00 2.13977707e+00 5.86695156e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li S, PBC = FFT (Configuration in file "config-LiS-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.245012389722786 2^p V(r_1,...,r_N) = -5.245012389722743 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 -4.11328939e+00 -4.11742524e+00 -1.01015159e+00 | -4.11328939e+00 -4.11742524e+00 -1.01015159e+00 1 5.46065582e+00 5.86755783e+00 -2.89162515e+00 | 5.46065582e+00 5.86755783e+00 -2.89162515e+00 2 5.54937562e+00 -5.32859463e+00 3.57320809e-01 | 5.54937562e+00 -5.32859463e+00 3.57320806e-01 3 -6.89674206e+00 3.57846204e+00 3.54445593e+00 | -6.89674206e+00 3.57846204e+00 3.54445593e+00 4 -4.11328939e+00 -4.11742524e+00 -1.01015159e+00 | -4.11328939e+00 -4.11742524e+00 -1.01015159e+00 5 5.46065582e+00 5.86755783e+00 -2.89162514e+00 | 5.46065582e+00 5.86755783e+00 -2.89162515e+00 6 5.54937562e+00 -5.32859463e+00 3.57320805e-01 | 5.54937562e+00 -5.32859463e+00 3.57320806e-01 7 -6.89674206e+00 3.57846204e+00 3.54445593e+00 | -6.89674206e+00 3.57846204e+00 3.54445593e+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.