Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-30 10:16:30) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : SW_BereSerra_2006_GaN__MO_861114678890_001 Supported species : Ga N random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTT (Configuration in file "config-Ga-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)) = 341.7006999965268 2^p V(r_1,...,r_N) = 341.70069999652617 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 1.01627094e+01 -2.74410125e+00 4.04822645e+00 | 1.01627094e+01 -2.74410125e+00 4.04822645e+00 1 -4.83808308e+00 2.26845138e+00 -4.49408138e+00 | -4.83808308e+00 2.26845138e+00 -4.49408138e+00 2 -9.67844751e+00 -5.11031854e+00 3.75658907e+00 | -9.67844751e+00 -5.11031854e+00 3.75658907e+00 3 4.35382122e+00 5.58596841e+00 -3.31073414e+00 | 4.35382122e+00 5.58596841e+00 -3.31073414e+00 4 1.01627094e+01 -2.74410125e+00 4.04822645e+00 | 1.01627094e+01 -2.74410125e+00 4.04822645e+00 5 -4.83808308e+00 2.26845138e+00 -4.49408138e+00 | -4.83808308e+00 2.26845138e+00 -4.49408138e+00 6 -9.67844751e+00 -5.11031854e+00 3.75658907e+00 | -9.67844751e+00 -5.11031854e+00 3.75658907e+00 7 4.35382122e+00 5.58596841e+00 -3.31073414e+00 | 4.35382122e+00 5.58596841e+00 -3.31073414e+00 8 1.01627094e+01 -2.74410125e+00 4.04822645e+00 | 1.01627094e+01 -2.74410125e+00 4.04822645e+00 9 -4.83808308e+00 2.26845138e+00 -4.49408138e+00 | -4.83808308e+00 2.26845138e+00 -4.49408138e+00 10 -9.67844751e+00 -5.11031854e+00 3.75658907e+00 | -9.67844751e+00 -5.11031854e+00 3.75658907e+00 11 4.35382122e+00 5.58596841e+00 -3.31073414e+00 | 4.35382122e+00 5.58596841e+00 -3.31073414e+00 12 1.01627094e+01 -2.74410125e+00 4.04822645e+00 | 1.01627094e+01 -2.74410125e+00 4.04822645e+00 13 -4.83808308e+00 2.26845138e+00 -4.49408138e+00 | -4.83808308e+00 2.26845138e+00 -4.49408138e+00 14 -9.67844751e+00 -5.11031854e+00 3.75658907e+00 | -9.67844751e+00 -5.11031854e+00 3.75658907e+00 15 4.35382122e+00 5.58596841e+00 -3.31073414e+00 | 4.35382122e+00 5.58596841e+00 -3.31073414e+00 16 1.01627094e+01 -2.74410125e+00 4.04822645e+00 | 1.01627094e+01 -2.74410125e+00 4.04822645e+00 17 -4.83808308e+00 2.26845138e+00 -4.49408138e+00 | -4.83808308e+00 2.26845138e+00 -4.49408138e+00 18 -9.67844751e+00 -5.11031854e+00 3.75658907e+00 | -9.67844751e+00 -5.11031854e+00 3.75658907e+00 19 4.35382122e+00 5.58596841e+00 -3.31073414e+00 | 4.35382122e+00 5.58596841e+00 -3.31073414e+00 20 1.01627094e+01 -2.74410125e+00 4.04822645e+00 | 1.01627094e+01 -2.74410125e+00 4.04822645e+00 21 -4.83808308e+00 2.26845138e+00 -4.49408138e+00 | -4.83808308e+00 2.26845138e+00 -4.49408138e+00 22 -9.67844751e+00 -5.11031854e+00 3.75658907e+00 | -9.67844751e+00 -5.11031854e+00 3.75658907e+00 23 4.35382122e+00 5.58596841e+00 -3.31073414e+00 | 4.35382122e+00 5.58596841e+00 -3.31073414e+00 24 1.01627094e+01 -2.74410125e+00 4.04822645e+00 | 1.01627094e+01 -2.74410125e+00 4.04822645e+00 25 -4.83808308e+00 2.26845138e+00 -4.49408138e+00 | -4.83808308e+00 2.26845138e+00 -4.49408138e+00 26 -9.67844751e+00 -5.11031854e+00 3.75658907e+00 | -9.67844751e+00 -5.11031854e+00 3.75658907e+00 27 4.35382122e+00 5.58596841e+00 -3.31073414e+00 | 4.35382122e+00 5.58596841e+00 -3.31073414e+00 28 1.01627094e+01 -2.74410125e+00 4.04822645e+00 | 1.01627094e+01 -2.74410125e+00 4.04822645e+00 29 -4.83808308e+00 2.26845138e+00 -4.49408138e+00 | -4.83808308e+00 2.26845138e+00 -4.49408138e+00 30 -9.67844751e+00 -5.11031854e+00 3.75658907e+00 | -9.67844751e+00 -5.11031854e+00 3.75658907e+00 31 4.35382122e+00 5.58596841e+00 -3.31073414e+00 | 4.35382122e+00 5.58596841e+00 -3.31073414e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTF (Configuration in file "config-Ga-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)) = 79.09821919413 2^p V(r_1,...,r_N) = 79.09821919413015 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 1.69158289e+00 -7.13603645e+00 -2.23268397e+01 | 1.69158289e+00 -7.13603645e+00 -2.23268397e+01 1 -2.75964527e+00 4.87042052e+00 -2.64781621e+01 | -2.75964527e+00 4.87042052e+00 -2.64781621e+01 2 -8.87682945e-02 -3.41722852e+00 2.77098152e+01 | -8.87682945e-02 -3.41722852e+00 2.77098152e+01 3 1.15683068e+00 5.68284445e+00 2.10951866e+01 | 1.15683068e+00 5.68284445e+00 2.10951866e+01 4 1.69158289e+00 -7.13603645e+00 -2.23268397e+01 | 1.69158289e+00 -7.13603645e+00 -2.23268397e+01 5 -2.75964527e+00 4.87042052e+00 -2.64781621e+01 | -2.75964527e+00 4.87042052e+00 -2.64781621e+01 6 -8.87682945e-02 -3.41722852e+00 2.77098152e+01 | -8.87682945e-02 -3.41722852e+00 2.77098152e+01 7 1.15683068e+00 5.68284445e+00 2.10951866e+01 | 1.15683068e+00 5.68284445e+00 2.10951866e+01 8 1.69158289e+00 -7.13603645e+00 -2.23268397e+01 | 1.69158289e+00 -7.13603645e+00 -2.23268397e+01 9 -2.75964527e+00 4.87042052e+00 -2.64781621e+01 | -2.75964527e+00 4.87042052e+00 -2.64781621e+01 10 -8.87682945e-02 -3.41722852e+00 2.77098152e+01 | -8.87682945e-02 -3.41722852e+00 2.77098152e+01 11 1.15683068e+00 5.68284445e+00 2.10951866e+01 | 1.15683068e+00 5.68284445e+00 2.10951866e+01 12 1.69158289e+00 -7.13603645e+00 -2.23268397e+01 | 1.69158289e+00 -7.13603645e+00 -2.23268397e+01 13 -2.75964527e+00 4.87042052e+00 -2.64781621e+01 | -2.75964527e+00 4.87042052e+00 -2.64781621e+01 14 -8.87682945e-02 -3.41722852e+00 2.77098152e+01 | -8.87682945e-02 -3.41722852e+00 2.77098152e+01 15 1.15683068e+00 5.68284445e+00 2.10951866e+01 | 1.15683068e+00 5.68284445e+00 2.10951866e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFT (Configuration in file "config-Ga-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)) = 108.96702746372 2^p V(r_1,...,r_N) = 108.96702746371982 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 -6.32154035e+00 -2.47700424e+01 3.39481036e+00 | -6.32154035e+00 -2.47700424e+01 3.39481036e+00 1 7.27653361e+00 2.49007009e+01 4.72401689e+00 | 7.27653361e+00 2.49007009e+01 4.72401689e+00 2 4.80098427e+00 -2.85255410e+01 -3.98567295e+00 | 4.80098427e+00 -2.85255410e+01 -3.98567295e+00 3 -5.75597752e+00 2.83948825e+01 -4.13315430e+00 | -5.75597752e+00 2.83948825e+01 -4.13315430e+00 4 -6.32154035e+00 -2.47700424e+01 3.39481036e+00 | -6.32154035e+00 -2.47700424e+01 3.39481036e+00 5 7.27653361e+00 2.49007009e+01 4.72401689e+00 | 7.27653361e+00 2.49007009e+01 4.72401689e+00 6 4.80098427e+00 -2.85255410e+01 -3.98567295e+00 | 4.80098427e+00 -2.85255410e+01 -3.98567295e+00 7 -5.75597752e+00 2.83948825e+01 -4.13315430e+00 | -5.75597752e+00 2.83948825e+01 -4.13315430e+00 8 -6.32154035e+00 -2.47700424e+01 3.39481036e+00 | -6.32154035e+00 -2.47700424e+01 3.39481036e+00 9 7.27653361e+00 2.49007009e+01 4.72401689e+00 | 7.27653361e+00 2.49007009e+01 4.72401689e+00 10 4.80098427e+00 -2.85255410e+01 -3.98567295e+00 | 4.80098427e+00 -2.85255410e+01 -3.98567295e+00 11 -5.75597752e+00 2.83948825e+01 -4.13315430e+00 | -5.75597752e+00 2.83948825e+01 -4.13315430e+00 12 -6.32154035e+00 -2.47700424e+01 3.39481036e+00 | -6.32154035e+00 -2.47700424e+01 3.39481036e+00 13 7.27653361e+00 2.49007009e+01 4.72401689e+00 | 7.27653361e+00 2.49007009e+01 4.72401689e+00 14 4.80098427e+00 -2.85255410e+01 -3.98567295e+00 | 4.80098427e+00 -2.85255410e+01 -3.98567295e+00 15 -5.75597752e+00 2.83948825e+01 -4.13315430e+00 | -5.75597752e+00 2.83948825e+01 -4.13315430e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFF (Configuration in file "config-Ga-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)) = 6.6144081078689165 2^p V(r_1,...,r_N) = 6.614408107868919 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 -4.55063643e+00 -1.11431198e+01 -8.97275692e+00 | -4.55063643e+00 -1.11431198e+01 -8.97275692e+00 1 4.45464419e+00 1.10543227e+01 -9.14381374e+00 | 4.45464419e+00 1.10543227e+01 -9.14381374e+00 2 1.53355969e+00 -8.27370954e+00 9.41669945e+00 | 1.53355969e+00 -8.27370954e+00 9.41669945e+00 3 -1.43756744e+00 8.36250671e+00 8.69987121e+00 | -1.43756744e+00 8.36250671e+00 8.69987121e+00 4 -4.55063643e+00 -1.11431198e+01 -8.97275692e+00 | -4.55063643e+00 -1.11431198e+01 -8.97275692e+00 5 4.45464419e+00 1.10543227e+01 -9.14381374e+00 | 4.45464419e+00 1.10543227e+01 -9.14381374e+00 6 1.53355969e+00 -8.27370954e+00 9.41669945e+00 | 1.53355969e+00 -8.27370954e+00 9.41669945e+00 7 -1.43756744e+00 8.36250671e+00 8.69987121e+00 | -1.43756744e+00 8.36250671e+00 8.69987121e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTT (Configuration in file "config-Ga-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)) = 118.76258041170115 2^p V(r_1,...,r_N) = 118.76258041170108 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 -2.90366204e+01 -1.11669703e+01 -4.36690775e+00 | -2.90366204e+01 -1.11669703e+01 -4.36690775e+00 1 2.52636003e+01 1.36445430e+01 -6.96749972e+00 | 2.52636003e+01 1.36445430e+01 -6.96749972e+00 2 2.97773869e+01 -8.42168871e+00 5.50039776e+00 | 2.97773869e+01 -8.42168871e+00 5.50039776e+00 3 -2.60043668e+01 5.94411595e+00 5.83400971e+00 | -2.60043668e+01 5.94411595e+00 5.83400971e+00 4 -2.90366204e+01 -1.11669703e+01 -4.36690775e+00 | -2.90366204e+01 -1.11669703e+01 -4.36690775e+00 5 2.52636003e+01 1.36445430e+01 -6.96749972e+00 | 2.52636003e+01 1.36445430e+01 -6.96749972e+00 6 2.97773869e+01 -8.42168871e+00 5.50039776e+00 | 2.97773869e+01 -8.42168871e+00 5.50039776e+00 7 -2.60043668e+01 5.94411595e+00 5.83400971e+00 | -2.60043668e+01 5.94411595e+00 5.83400971e+00 8 -2.90366204e+01 -1.11669703e+01 -4.36690775e+00 | -2.90366204e+01 -1.11669703e+01 -4.36690775e+00 9 2.52636003e+01 1.36445430e+01 -6.96749972e+00 | 2.52636003e+01 1.36445430e+01 -6.96749972e+00 10 2.97773869e+01 -8.42168871e+00 5.50039776e+00 | 2.97773869e+01 -8.42168871e+00 5.50039776e+00 11 -2.60043668e+01 5.94411595e+00 5.83400971e+00 | -2.60043668e+01 5.94411595e+00 5.83400971e+00 12 -2.90366204e+01 -1.11669703e+01 -4.36690775e+00 | -2.90366204e+01 -1.11669703e+01 -4.36690775e+00 13 2.52636003e+01 1.36445430e+01 -6.96749972e+00 | 2.52636003e+01 1.36445430e+01 -6.96749972e+00 14 2.97773869e+01 -8.42168871e+00 5.50039776e+00 | 2.97773869e+01 -8.42168871e+00 5.50039776e+00 15 -2.60043668e+01 5.94411595e+00 5.83400971e+00 | -2.60043668e+01 5.94411595e+00 5.83400971e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTF (Configuration in file "config-Ga-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)) = 36.577207014838905 2^p V(r_1,...,r_N) = 36.57720701483892 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 -1.72431848e+01 -5.63309333e+00 -2.09982076e+01 | -1.72431848e+01 -5.63309333e+00 -2.09982076e+01 1 2.04908087e+01 3.38155785e+00 -1.88160380e+01 | 2.04908087e+01 3.38155785e+00 -1.88160380e+01 2 1.61991732e+01 -2.78998616e+00 1.78251058e+01 | 1.61991732e+01 -2.78998616e+00 1.78251058e+01 3 -1.94467971e+01 5.04152165e+00 2.19891398e+01 | -1.94467971e+01 5.04152165e+00 2.19891398e+01 4 -1.72431848e+01 -5.63309333e+00 -2.09982076e+01 | -1.72431848e+01 -5.63309333e+00 -2.09982076e+01 5 2.04908087e+01 3.38155785e+00 -1.88160380e+01 | 2.04908087e+01 3.38155785e+00 -1.88160380e+01 6 1.61991732e+01 -2.78998616e+00 1.78251058e+01 | 1.61991732e+01 -2.78998616e+00 1.78251058e+01 7 -1.94467971e+01 5.04152165e+00 2.19891398e+01 | -1.94467971e+01 5.04152165e+00 2.19891398e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FFT (Configuration in file "config-Ga-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)) = 54.20470649471374 2^p V(r_1,...,r_N) = 54.20470649471373 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 -2.05649061e+01 -2.27951724e+01 4.82684716e+00 | -2.05649061e+01 -2.27951724e+01 4.82684716e+00 1 2.15702184e+01 2.09055260e+01 2.68217476e+00 | 2.15702184e+01 2.09055260e+01 2.68217476e+00 2 3.32735687e+01 -2.88079143e+01 -5.39697081e+00 | 3.32735687e+01 -2.88079143e+01 -5.39697081e+00 3 -3.42788810e+01 3.06975608e+01 -2.11205111e+00 | -3.42788810e+01 3.06975608e+01 -2.11205111e+00 4 -2.05649061e+01 -2.27951724e+01 4.82684716e+00 | -2.05649061e+01 -2.27951724e+01 4.82684716e+00 5 2.15702184e+01 2.09055260e+01 2.68217476e+00 | 2.15702184e+01 2.09055260e+01 2.68217476e+00 6 3.32735687e+01 -2.88079143e+01 -5.39697081e+00 | 3.32735687e+01 -2.88079143e+01 -5.39697081e+00 7 -3.42788810e+01 3.06975608e+01 -2.11205111e+00 | -3.42788810e+01 3.06975608e+01 -2.11205111e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-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)) = -32.774122054786496 2^p V(r_1,...,r_N) = -32.77412205478649 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 -6.05459464e-01 -2.10674649e+00 -8.16195672e-01 | -6.05459464e-01 -2.10674649e+00 -8.16195672e-01 1 2.96052993e+00 1.71462560e-02 1.11284714e+00 | 2.96052993e+00 1.71462560e-02 1.11284714e+00 2 1.09203920e+00 1.25260433e+00 -1.16353026e+00 | 1.09203920e+00 1.25260433e+00 -1.16353026e+00 3 -3.44710966e+00 8.36995901e-01 8.66878795e-01 | -3.44710966e+00 8.36995901e-01 8.66878795e-01 4 -6.05459464e-01 -2.10674649e+00 -8.16195672e-01 | -6.05459464e-01 -2.10674649e+00 -8.16195672e-01 5 2.96052993e+00 1.71462560e-02 1.11284714e+00 | 2.96052993e+00 1.71462560e-02 1.11284714e+00 6 1.09203920e+00 1.25260433e+00 -1.16353026e+00 | 1.09203920e+00 1.25260433e+00 -1.16353026e+00 7 -3.44710966e+00 8.36995901e-01 8.66878795e-01 | -3.44710966e+00 8.36995901e-01 8.66878795e-01 8 -6.05459464e-01 -2.10674649e+00 -8.16195672e-01 | -6.05459464e-01 -2.10674649e+00 -8.16195672e-01 9 2.96052993e+00 1.71462560e-02 1.11284714e+00 | 2.96052993e+00 1.71462560e-02 1.11284714e+00 10 1.09203920e+00 1.25260433e+00 -1.16353026e+00 | 1.09203920e+00 1.25260433e+00 -1.16353026e+00 11 -3.44710966e+00 8.36995901e-01 8.66878795e-01 | -3.44710966e+00 8.36995901e-01 8.66878795e-01 12 -6.05459464e-01 -2.10674649e+00 -8.16195672e-01 | -6.05459464e-01 -2.10674649e+00 -8.16195672e-01 13 2.96052993e+00 1.71462560e-02 1.11284714e+00 | 2.96052993e+00 1.71462560e-02 1.11284714e+00 14 1.09203920e+00 1.25260433e+00 -1.16353026e+00 | 1.09203920e+00 1.25260433e+00 -1.16353026e+00 15 -3.44710966e+00 8.36995901e-01 8.66878795e-01 | -3.44710966e+00 8.36995901e-01 8.66878795e-01 16 -6.05459464e-01 -2.10674649e+00 -8.16195672e-01 | -6.05459464e-01 -2.10674649e+00 -8.16195672e-01 17 2.96052993e+00 1.71462560e-02 1.11284714e+00 | 2.96052993e+00 1.71462560e-02 1.11284714e+00 18 1.09203920e+00 1.25260433e+00 -1.16353026e+00 | 1.09203920e+00 1.25260433e+00 -1.16353026e+00 19 -3.44710966e+00 8.36995901e-01 8.66878795e-01 | -3.44710966e+00 8.36995901e-01 8.66878795e-01 20 -6.05459464e-01 -2.10674649e+00 -8.16195672e-01 | -6.05459464e-01 -2.10674649e+00 -8.16195672e-01 21 2.96052993e+00 1.71462560e-02 1.11284714e+00 | 2.96052993e+00 1.71462560e-02 1.11284714e+00 22 1.09203920e+00 1.25260433e+00 -1.16353026e+00 | 1.09203920e+00 1.25260433e+00 -1.16353026e+00 23 -3.44710966e+00 8.36995901e-01 8.66878795e-01 | -3.44710966e+00 8.36995901e-01 8.66878795e-01 24 -6.05459464e-01 -2.10674649e+00 -8.16195672e-01 | -6.05459464e-01 -2.10674649e+00 -8.16195672e-01 25 2.96052993e+00 1.71462560e-02 1.11284714e+00 | 2.96052993e+00 1.71462560e-02 1.11284714e+00 26 1.09203920e+00 1.25260433e+00 -1.16353026e+00 | 1.09203920e+00 1.25260433e+00 -1.16353026e+00 27 -3.44710966e+00 8.36995901e-01 8.66878795e-01 | -3.44710966e+00 8.36995901e-01 8.66878795e-01 28 -6.05459464e-01 -2.10674649e+00 -8.16195672e-01 | -6.05459464e-01 -2.10674649e+00 -8.16195672e-01 29 2.96052993e+00 1.71462560e-02 1.11284714e+00 | 2.96052993e+00 1.71462560e-02 1.11284714e+00 30 1.09203920e+00 1.25260433e+00 -1.16353026e+00 | 1.09203920e+00 1.25260433e+00 -1.16353026e+00 31 -3.44710966e+00 8.36995901e-01 8.66878795e-01 | -3.44710966e+00 8.36995901e-01 8.66878795e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-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)) = -9.294469715883649 2^p V(r_1,...,r_N) = -9.294469715883658 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 7.08398708e-02 4.14866173e+00 1.72650098e+00 | 7.08398708e-02 4.14866173e+00 1.72650098e+00 1 6.67180895e-01 -1.81635508e+00 2.34768984e+00 | 6.67180895e-01 -1.81635508e+00 2.34768984e+00 2 1.26333178e+00 -2.76832689e+00 -1.23915976e+00 | 1.26333178e+00 -2.76832689e+00 -1.23915976e+00 3 -2.00135254e+00 4.36020237e-01 -2.83503106e+00 | -2.00135254e+00 4.36020237e-01 -2.83503106e+00 4 7.08398708e-02 4.14866173e+00 1.72650098e+00 | 7.08398708e-02 4.14866173e+00 1.72650098e+00 5 6.67180895e-01 -1.81635508e+00 2.34768984e+00 | 6.67180895e-01 -1.81635508e+00 2.34768984e+00 6 1.26333178e+00 -2.76832689e+00 -1.23915976e+00 | 1.26333178e+00 -2.76832689e+00 -1.23915976e+00 7 -2.00135254e+00 4.36020237e-01 -2.83503106e+00 | -2.00135254e+00 4.36020237e-01 -2.83503106e+00 8 7.08398708e-02 4.14866173e+00 1.72650098e+00 | 7.08398708e-02 4.14866173e+00 1.72650098e+00 9 6.67180895e-01 -1.81635508e+00 2.34768984e+00 | 6.67180895e-01 -1.81635508e+00 2.34768984e+00 10 1.26333178e+00 -2.76832689e+00 -1.23915976e+00 | 1.26333178e+00 -2.76832689e+00 -1.23915976e+00 11 -2.00135254e+00 4.36020237e-01 -2.83503106e+00 | -2.00135254e+00 4.36020237e-01 -2.83503106e+00 12 7.08398708e-02 4.14866173e+00 1.72650098e+00 | 7.08398708e-02 4.14866173e+00 1.72650098e+00 13 6.67180895e-01 -1.81635508e+00 2.34768984e+00 | 6.67180895e-01 -1.81635508e+00 2.34768984e+00 14 1.26333178e+00 -2.76832689e+00 -1.23915976e+00 | 1.26333178e+00 -2.76832689e+00 -1.23915976e+00 15 -2.00135254e+00 4.36020237e-01 -2.83503106e+00 | -2.00135254e+00 4.36020237e-01 -2.83503106e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -15.13770320498787 2^p V(r_1,...,r_N) = -15.137703204987869 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 3.13966874e+00 -6.05214116e-01 -1.48762989e-01 | 3.13966874e+00 -6.05214116e-01 -1.48762989e-01 1 -3.65972834e-01 1.14335180e+00 4.50508588e+00 | -3.65972834e-01 1.14335180e+00 4.50508588e+00 2 -4.01932062e+00 -6.07577182e-01 -1.94745500e+00 | -4.01932062e+00 -6.07577182e-01 -1.94745500e+00 3 1.24562471e+00 6.94395024e-02 -2.40886789e+00 | 1.24562471e+00 6.94395024e-02 -2.40886789e+00 4 3.13966874e+00 -6.05214116e-01 -1.48762989e-01 | 3.13966874e+00 -6.05214116e-01 -1.48762989e-01 5 -3.65972834e-01 1.14335180e+00 4.50508588e+00 | -3.65972834e-01 1.14335180e+00 4.50508588e+00 6 -4.01932062e+00 -6.07577182e-01 -1.94745500e+00 | -4.01932062e+00 -6.07577182e-01 -1.94745500e+00 7 1.24562471e+00 6.94395024e-02 -2.40886789e+00 | 1.24562471e+00 6.94395024e-02 -2.40886789e+00 8 3.13966874e+00 -6.05214116e-01 -1.48762989e-01 | 3.13966874e+00 -6.05214116e-01 -1.48762989e-01 9 -3.65972834e-01 1.14335180e+00 4.50508588e+00 | -3.65972834e-01 1.14335180e+00 4.50508588e+00 10 -4.01932062e+00 -6.07577182e-01 -1.94745500e+00 | -4.01932062e+00 -6.07577182e-01 -1.94745500e+00 11 1.24562471e+00 6.94395024e-02 -2.40886789e+00 | 1.24562471e+00 6.94395024e-02 -2.40886789e+00 12 3.13966874e+00 -6.05214116e-01 -1.48762989e-01 | 3.13966874e+00 -6.05214116e-01 -1.48762989e-01 13 -3.65972834e-01 1.14335180e+00 4.50508588e+00 | -3.65972834e-01 1.14335180e+00 4.50508588e+00 14 -4.01932062e+00 -6.07577182e-01 -1.94745500e+00 | -4.01932062e+00 -6.07577182e-01 -1.94745500e+00 15 1.24562471e+00 6.94395024e-02 -2.40886789e+00 | 1.24562471e+00 6.94395024e-02 -2.40886789e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-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)) = -2.6163009799376877 2^p V(r_1,...,r_N) = -2.6163009799376877 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 6.19745317e-01 2.94677804e+00 2.70603496e+00 | 6.19745317e-01 2.94677804e+00 2.70603496e+00 1 -2.95253073e+00 -1.75275443e+00 1.97257464e+00 | -2.95253073e+00 -1.75275443e+00 1.97257464e+00 2 1.63098395e+00 8.69838970e-01 -1.33558084e+00 | 1.63098395e+00 8.69838970e-01 -1.33558084e+00 3 7.01801467e-01 -2.06386258e+00 -3.34302876e+00 | 7.01801467e-01 -2.06386258e+00 -3.34302876e+00 4 6.19745317e-01 2.94677804e+00 2.70603496e+00 | 6.19745317e-01 2.94677804e+00 2.70603496e+00 5 -2.95253073e+00 -1.75275443e+00 1.97257464e+00 | -2.95253073e+00 -1.75275443e+00 1.97257464e+00 6 1.63098395e+00 8.69838970e-01 -1.33558084e+00 | 1.63098395e+00 8.69838970e-01 -1.33558084e+00 7 7.01801467e-01 -2.06386258e+00 -3.34302876e+00 | 7.01801467e-01 -2.06386258e+00 -3.34302876e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-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)) = -14.296884278709086 2^p V(r_1,...,r_N) = -14.296884278709094 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 3.05373903e+00 -8.78051918e-01 -2.11357266e+00 | 3.05373903e+00 -8.78051918e-01 -2.11357266e+00 1 -2.57716557e+00 -3.60139400e-01 6.54710659e-01 | -2.57716557e+00 -3.60139400e-01 6.54710659e-01 2 -2.63222829e+00 1.56144939e+00 -1.16137061e+00 | -2.63222829e+00 1.56144939e+00 -1.16137061e+00 3 2.15565483e+00 -3.23258076e-01 2.62023261e+00 | 2.15565483e+00 -3.23258076e-01 2.62023261e+00 4 3.05373903e+00 -8.78051918e-01 -2.11357266e+00 | 3.05373903e+00 -8.78051918e-01 -2.11357266e+00 5 -2.57716557e+00 -3.60139400e-01 6.54710659e-01 | -2.57716557e+00 -3.60139400e-01 6.54710659e-01 6 -2.63222829e+00 1.56144939e+00 -1.16137061e+00 | -2.63222829e+00 1.56144939e+00 -1.16137061e+00 7 2.15565483e+00 -3.23258076e-01 2.62023261e+00 | 2.15565483e+00 -3.23258076e-01 2.62023261e+00 8 3.05373903e+00 -8.78051918e-01 -2.11357266e+00 | 3.05373903e+00 -8.78051918e-01 -2.11357266e+00 9 -2.57716557e+00 -3.60139400e-01 6.54710659e-01 | -2.57716557e+00 -3.60139400e-01 6.54710659e-01 10 -2.63222829e+00 1.56144939e+00 -1.16137061e+00 | -2.63222829e+00 1.56144939e+00 -1.16137061e+00 11 2.15565483e+00 -3.23258076e-01 2.62023261e+00 | 2.15565483e+00 -3.23258076e-01 2.62023261e+00 12 3.05373903e+00 -8.78051918e-01 -2.11357266e+00 | 3.05373903e+00 -8.78051918e-01 -2.11357266e+00 13 -2.57716557e+00 -3.60139400e-01 6.54710659e-01 | -2.57716557e+00 -3.60139400e-01 6.54710659e-01 14 -2.63222829e+00 1.56144939e+00 -1.16137061e+00 | -2.63222829e+00 1.56144939e+00 -1.16137061e+00 15 2.15565483e+00 -3.23258076e-01 2.62023261e+00 | 2.15565483e+00 -3.23258076e-01 2.62023261e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-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)) = -6.311254853246992 2^p V(r_1,...,r_N) = -6.311254853246991 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 -3.31835353e-01 -5.82295511e-01 3.52826037e-01 | -3.31835353e-01 -5.82295511e-01 3.52826037e-01 1 6.01326974e-01 1.81512204e-01 6.82268450e-01 | 6.01326974e-01 1.81512204e-01 6.82268450e-01 2 -1.21597251e+00 1.14877885e+00 -7.77518922e-01 | -1.21597251e+00 1.14877885e+00 -7.77518922e-01 3 9.46480887e-01 -7.47995545e-01 -2.57575565e-01 | 9.46480887e-01 -7.47995545e-01 -2.57575565e-01 4 -3.31835353e-01 -5.82295511e-01 3.52826037e-01 | -3.31835353e-01 -5.82295511e-01 3.52826037e-01 5 6.01326974e-01 1.81512204e-01 6.82268450e-01 | 6.01326974e-01 1.81512204e-01 6.82268450e-01 6 -1.21597251e+00 1.14877885e+00 -7.77518922e-01 | -1.21597251e+00 1.14877885e+00 -7.77518922e-01 7 9.46480887e-01 -7.47995545e-01 -2.57575565e-01 | 9.46480887e-01 -7.47995545e-01 -2.57575565e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-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)) = -6.541278441217369 2^p V(r_1,...,r_N) = -6.541278441217365 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 -9.66531920e-01 -9.90240654e-01 -2.72218220e+00 | -9.66531920e-01 -9.90240654e-01 -2.72218220e+00 1 5.13573004e-01 1.05271731e+00 -1.82047672e+00 | 5.13573004e-01 1.05271731e+00 -1.82047672e+00 2 8.56644102e-01 -1.07826785e+00 1.16915697e+00 | 8.56644102e-01 -1.07826785e+00 1.16915697e+00 3 -4.03685187e-01 1.01579120e+00 3.37350194e+00 | -4.03685187e-01 1.01579120e+00 3.37350194e+00 4 -9.66531920e-01 -9.90240654e-01 -2.72218220e+00 | -9.66531920e-01 -9.90240654e-01 -2.72218220e+00 5 5.13573004e-01 1.05271731e+00 -1.82047672e+00 | 5.13573004e-01 1.05271731e+00 -1.82047672e+00 6 8.56644102e-01 -1.07826785e+00 1.16915697e+00 | 8.56644102e-01 -1.07826785e+00 1.16915697e+00 7 -4.03685187e-01 1.01579120e+00 3.37350194e+00 | -4.03685187e-01 1.01579120e+00 3.37350194e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = TTT (Configuration in file "config-GaN-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)) = 126.16335094238654 2^p V(r_1,...,r_N) = 126.16335094238687 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 -1.30351902e+01 -3.34107945e+00 5.80785575e+00 | -1.30351902e+01 -3.34107945e+00 5.80785575e+00 1 8.49581254e+00 7.01329843e+00 1.44770634e+01 | 8.49581254e+00 7.01329843e+00 1.44770634e+01 2 1.23444467e+01 -9.28493681e+00 -9.46099738e+00 | 1.23444467e+01 -9.28493681e+00 -9.46099738e+00 3 -7.80506906e+00 5.61271783e+00 -1.08239218e+01 | -7.80506906e+00 5.61271783e+00 -1.08239218e+01 4 -1.30351902e+01 -3.34107945e+00 5.80785575e+00 | -1.30351902e+01 -3.34107945e+00 5.80785575e+00 5 8.49581254e+00 7.01329843e+00 1.44770634e+01 | 8.49581254e+00 7.01329843e+00 1.44770634e+01 6 1.23444467e+01 -9.28493681e+00 -9.46099738e+00 | 1.23444467e+01 -9.28493681e+00 -9.46099738e+00 7 -7.80506906e+00 5.61271783e+00 -1.08239218e+01 | -7.80506906e+00 5.61271783e+00 -1.08239218e+01 8 -1.30351902e+01 -3.34107945e+00 5.80785575e+00 | -1.30351902e+01 -3.34107945e+00 5.80785575e+00 9 8.49581254e+00 7.01329843e+00 1.44770634e+01 | 8.49581254e+00 7.01329843e+00 1.44770634e+01 10 1.23444467e+01 -9.28493681e+00 -9.46099738e+00 | 1.23444467e+01 -9.28493681e+00 -9.46099738e+00 11 -7.80506906e+00 5.61271783e+00 -1.08239218e+01 | -7.80506906e+00 5.61271783e+00 -1.08239218e+01 12 -1.30351902e+01 -3.34107945e+00 5.80785575e+00 | -1.30351902e+01 -3.34107945e+00 5.80785575e+00 13 8.49581254e+00 7.01329843e+00 1.44770634e+01 | 8.49581254e+00 7.01329843e+00 1.44770634e+01 14 1.23444467e+01 -9.28493681e+00 -9.46099738e+00 | 1.23444467e+01 -9.28493681e+00 -9.46099738e+00 15 -7.80506906e+00 5.61271783e+00 -1.08239218e+01 | -7.80506906e+00 5.61271783e+00 -1.08239218e+01 16 -1.30351902e+01 -3.34107945e+00 5.80785575e+00 | -1.30351902e+01 -3.34107945e+00 5.80785575e+00 17 8.49581254e+00 7.01329843e+00 1.44770634e+01 | 8.49581254e+00 7.01329843e+00 1.44770634e+01 18 1.23444467e+01 -9.28493681e+00 -9.46099738e+00 | 1.23444467e+01 -9.28493681e+00 -9.46099738e+00 19 -7.80506906e+00 5.61271783e+00 -1.08239218e+01 | -7.80506906e+00 5.61271783e+00 -1.08239218e+01 20 -1.30351902e+01 -3.34107945e+00 5.80785575e+00 | -1.30351902e+01 -3.34107945e+00 5.80785575e+00 21 8.49581254e+00 7.01329843e+00 1.44770634e+01 | 8.49581254e+00 7.01329843e+00 1.44770634e+01 22 1.23444467e+01 -9.28493681e+00 -9.46099738e+00 | 1.23444467e+01 -9.28493681e+00 -9.46099738e+00 23 -7.80506906e+00 5.61271783e+00 -1.08239218e+01 | -7.80506906e+00 5.61271783e+00 -1.08239218e+01 24 -1.30351902e+01 -3.34107945e+00 5.80785575e+00 | -1.30351902e+01 -3.34107945e+00 5.80785575e+00 25 8.49581254e+00 7.01329843e+00 1.44770634e+01 | 8.49581254e+00 7.01329843e+00 1.44770634e+01 26 1.23444467e+01 -9.28493681e+00 -9.46099738e+00 | 1.23444467e+01 -9.28493681e+00 -9.46099738e+00 27 -7.80506906e+00 5.61271783e+00 -1.08239218e+01 | -7.80506906e+00 5.61271783e+00 -1.08239218e+01 28 -1.30351902e+01 -3.34107945e+00 5.80785575e+00 | -1.30351902e+01 -3.34107945e+00 5.80785575e+00 29 8.49581254e+00 7.01329843e+00 1.44770634e+01 | 8.49581254e+00 7.01329843e+00 1.44770634e+01 30 1.23444467e+01 -9.28493681e+00 -9.46099738e+00 | 1.23444467e+01 -9.28493681e+00 -9.46099738e+00 31 -7.80506906e+00 5.61271783e+00 -1.08239218e+01 | -7.80506906e+00 5.61271783e+00 -1.08239218e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = TTF (Configuration in file "config-GaN-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)) = 14.213912749909978 2^p V(r_1,...,r_N) = 14.213912749909996 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 1.66723932e+00 1.22956361e+01 -2.12013848e+01 | 1.66723932e+00 1.22956361e+01 -2.12013848e+01 1 -5.11290182e+00 -1.38664937e+01 -1.43330079e+01 | -5.11290182e+00 -1.38664937e+01 -1.43330079e+01 2 6.57966367e+00 -2.40572228e-01 1.55916500e+01 | 6.57966367e+00 -2.40572228e-01 1.55916500e+01 3 -3.13400118e+00 1.81142985e+00 1.99427426e+01 | -3.13400118e+00 1.81142985e+00 1.99427426e+01 4 1.66723932e+00 1.22956361e+01 -2.12013848e+01 | 1.66723932e+00 1.22956361e+01 -2.12013848e+01 5 -5.11290182e+00 -1.38664937e+01 -1.43330079e+01 | -5.11290182e+00 -1.38664937e+01 -1.43330079e+01 6 6.57966367e+00 -2.40572228e-01 1.55916500e+01 | 6.57966367e+00 -2.40572228e-01 1.55916500e+01 7 -3.13400118e+00 1.81142985e+00 1.99427426e+01 | -3.13400118e+00 1.81142985e+00 1.99427426e+01 8 1.66723932e+00 1.22956361e+01 -2.12013848e+01 | 1.66723932e+00 1.22956361e+01 -2.12013848e+01 9 -5.11290182e+00 -1.38664937e+01 -1.43330079e+01 | -5.11290182e+00 -1.38664937e+01 -1.43330079e+01 10 6.57966367e+00 -2.40572228e-01 1.55916500e+01 | 6.57966367e+00 -2.40572228e-01 1.55916500e+01 11 -3.13400118e+00 1.81142985e+00 1.99427426e+01 | -3.13400118e+00 1.81142985e+00 1.99427426e+01 12 1.66723932e+00 1.22956361e+01 -2.12013848e+01 | 1.66723932e+00 1.22956361e+01 -2.12013848e+01 13 -5.11290182e+00 -1.38664937e+01 -1.43330079e+01 | -5.11290182e+00 -1.38664937e+01 -1.43330079e+01 14 6.57966367e+00 -2.40572228e-01 1.55916500e+01 | 6.57966367e+00 -2.40572228e-01 1.55916500e+01 15 -3.13400118e+00 1.81142985e+00 1.99427426e+01 | -3.13400118e+00 1.81142985e+00 1.99427426e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = TFT (Configuration in file "config-GaN-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)) = 6.036618860274489 2^p V(r_1,...,r_N) = 6.036618860274495 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 4.42590556e-01 -1.30201980e+01 1.08479614e+00 | 4.42590556e-01 -1.30201980e+01 1.08479614e+00 1 -4.20638843e-01 1.42504376e+01 2.59342042e+00 | -4.20638843e-01 1.42504376e+01 2.59342042e+00 2 -1.14418638e+00 -2.33202199e+01 -1.45940763e+00 | -1.14418638e+00 -2.33202199e+01 -1.45940763e+00 3 1.12223467e+00 2.20899803e+01 -2.21880893e+00 | 1.12223467e+00 2.20899803e+01 -2.21880893e+00 4 4.42590556e-01 -1.30201980e+01 1.08479614e+00 | 4.42590556e-01 -1.30201980e+01 1.08479614e+00 5 -4.20638843e-01 1.42504376e+01 2.59342042e+00 | -4.20638843e-01 1.42504376e+01 2.59342042e+00 6 -1.14418638e+00 -2.33202199e+01 -1.45940763e+00 | -1.14418638e+00 -2.33202199e+01 -1.45940763e+00 7 1.12223467e+00 2.20899803e+01 -2.21880893e+00 | 1.12223467e+00 2.20899803e+01 -2.21880893e+00 8 4.42590556e-01 -1.30201980e+01 1.08479614e+00 | 4.42590556e-01 -1.30201980e+01 1.08479614e+00 9 -4.20638843e-01 1.42504376e+01 2.59342042e+00 | -4.20638843e-01 1.42504376e+01 2.59342042e+00 10 -1.14418638e+00 -2.33202199e+01 -1.45940763e+00 | -1.14418638e+00 -2.33202199e+01 -1.45940763e+00 11 1.12223467e+00 2.20899803e+01 -2.21880893e+00 | 1.12223467e+00 2.20899803e+01 -2.21880893e+00 12 4.42590556e-01 -1.30201980e+01 1.08479614e+00 | 4.42590556e-01 -1.30201980e+01 1.08479614e+00 13 -4.20638843e-01 1.42504376e+01 2.59342042e+00 | -4.20638843e-01 1.42504376e+01 2.59342042e+00 14 -1.14418638e+00 -2.33202199e+01 -1.45940763e+00 | -1.14418638e+00 -2.33202199e+01 -1.45940763e+00 15 1.12223467e+00 2.20899803e+01 -2.21880893e+00 | 1.12223467e+00 2.20899803e+01 -2.21880893e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = TFF (Configuration in file "config-GaN-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14.297170909565747 2^p V(r_1,...,r_N) = 14.297170909565764 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 8.76309720e+00 -1.47338211e+01 -1.42120413e+01 | 8.76309720e+00 -1.47338211e+01 -1.42120413e+01 1 -7.33379007e+00 1.43697949e+01 -1.61659105e+01 | -7.33379007e+00 1.43697949e+01 -1.61659105e+01 2 -9.38956706e+00 -2.06343854e+01 1.51015536e+01 | -9.38956706e+00 -2.06343854e+01 1.51015536e+01 3 7.96025992e+00 2.09984115e+01 1.52763983e+01 | 7.96025992e+00 2.09984115e+01 1.52763983e+01 4 8.76309720e+00 -1.47338211e+01 -1.42120413e+01 | 8.76309720e+00 -1.47338211e+01 -1.42120413e+01 5 -7.33379007e+00 1.43697949e+01 -1.61659105e+01 | -7.33379007e+00 1.43697949e+01 -1.61659105e+01 6 -9.38956706e+00 -2.06343854e+01 1.51015536e+01 | -9.38956706e+00 -2.06343854e+01 1.51015536e+01 7 7.96025992e+00 2.09984115e+01 1.52763983e+01 | 7.96025992e+00 2.09984115e+01 1.52763983e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = FTT (Configuration in file "config-GaN-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)) = 110.26342630034524 2^p V(r_1,...,r_N) = 110.26342630034522 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 -4.58948178e+01 -1.17794188e+01 -2.74406026e+01 | -4.58948178e+01 -1.17794188e+01 -2.74406026e+01 1 3.89743705e+01 1.48593805e+01 -1.83273938e+01 | 3.89743705e+01 1.48593805e+01 -1.83273938e+01 2 3.83733835e+01 -1.51814184e+01 3.01495655e+01 | 3.83733835e+01 -1.51814184e+01 3.01495655e+01 3 -3.14529363e+01 1.21014567e+01 1.56184309e+01 | -3.14529363e+01 1.21014567e+01 1.56184309e+01 4 -4.58948178e+01 -1.17794188e+01 -2.74406026e+01 | -4.58948178e+01 -1.17794188e+01 -2.74406026e+01 5 3.89743705e+01 1.48593805e+01 -1.83273938e+01 | 3.89743705e+01 1.48593805e+01 -1.83273938e+01 6 3.83733835e+01 -1.51814184e+01 3.01495655e+01 | 3.83733835e+01 -1.51814184e+01 3.01495655e+01 7 -3.14529363e+01 1.21014567e+01 1.56184309e+01 | -3.14529363e+01 1.21014567e+01 1.56184309e+01 8 -4.58948178e+01 -1.17794188e+01 -2.74406026e+01 | -4.58948178e+01 -1.17794188e+01 -2.74406026e+01 9 3.89743705e+01 1.48593805e+01 -1.83273938e+01 | 3.89743705e+01 1.48593805e+01 -1.83273938e+01 10 3.83733835e+01 -1.51814184e+01 3.01495655e+01 | 3.83733835e+01 -1.51814184e+01 3.01495655e+01 11 -3.14529363e+01 1.21014567e+01 1.56184309e+01 | -3.14529363e+01 1.21014567e+01 1.56184309e+01 12 -4.58948178e+01 -1.17794188e+01 -2.74406026e+01 | -4.58948178e+01 -1.17794188e+01 -2.74406026e+01 13 3.89743705e+01 1.48593805e+01 -1.83273938e+01 | 3.89743705e+01 1.48593805e+01 -1.83273938e+01 14 3.83733835e+01 -1.51814184e+01 3.01495655e+01 | 3.83733835e+01 -1.51814184e+01 3.01495655e+01 15 -3.14529363e+01 1.21014567e+01 1.56184309e+01 | -3.14529363e+01 1.21014567e+01 1.56184309e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = FTF (Configuration in file "config-GaN-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)) = 6.931370761999975 2^p V(r_1,...,r_N) = 6.931370761999971 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 -1.31105790e+01 -3.38393300e+00 -1.51784403e+01 | -1.31105790e+01 -3.38393300e+00 -1.51784403e+01 1 1.72655076e+01 5.93256243e+00 -1.75017465e+01 | 1.72655076e+01 5.93256243e+00 -1.75017465e+01 2 1.45082544e+01 -8.11218135e+00 1.52870927e+01 | 1.45082544e+01 -8.11218135e+00 1.52870927e+01 3 -1.86631830e+01 5.56355192e+00 1.73930941e+01 | -1.86631830e+01 5.56355192e+00 1.73930941e+01 4 -1.31105790e+01 -3.38393300e+00 -1.51784403e+01 | -1.31105790e+01 -3.38393300e+00 -1.51784403e+01 5 1.72655076e+01 5.93256243e+00 -1.75017465e+01 | 1.72655076e+01 5.93256243e+00 -1.75017465e+01 6 1.45082544e+01 -8.11218135e+00 1.52870927e+01 | 1.45082544e+01 -8.11218135e+00 1.52870927e+01 7 -1.86631830e+01 5.56355192e+00 1.73930941e+01 | -1.86631830e+01 5.56355192e+00 1.73930941e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga N, PBC = FFT (Configuration in file "config-GaN-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)) = 2.459636903743877 2^p V(r_1,...,r_N) = 2.459636903743888 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 -1.14113550e+01 -1.71797921e+01 5.20598308e+00 | -1.14113550e+01 -1.71797921e+01 5.20598308e+00 1 8.18860607e+00 9.44820449e+00 -2.66967849e-01 | 8.18860607e+00 9.44820449e+00 -2.66967849e-01 2 1.20236631e+01 -1.04620118e+01 -4.96012518e+00 | 1.20236631e+01 -1.04620118e+01 -4.96012518e+00 3 -8.80091418e+00 1.81935994e+01 2.11099565e-02 | -8.80091418e+00 1.81935994e+01 2.11099565e-02 4 -1.14113550e+01 -1.71797921e+01 5.20598308e+00 | -1.14113550e+01 -1.71797921e+01 5.20598308e+00 5 8.18860607e+00 9.44820449e+00 -2.66967849e-01 | 8.18860607e+00 9.44820449e+00 -2.66967849e-01 6 1.20236631e+01 -1.04620118e+01 -4.96012518e+00 | 1.20236631e+01 -1.04620118e+01 -4.96012518e+00 7 -8.80091418e+00 1.81935994e+01 2.11099565e-02 | -8.80091418e+00 1.81935994e+01 2.11099565e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-11-30 10:16:30) ===