!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_001 Supported species : O Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-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)) = 108.3376193088095 2^p V(r_1,...,r_N) = 108.33761930880948 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 -3.84004952e-01 -1.01447959e+00 -9.08807493e-01 | -3.84004952e-01 -1.01447959e+00 -9.08807493e-01 1 -1.22974605e+00 6.04384825e-01 7.04207796e-01 | -1.22974605e+00 6.04384825e-01 7.04207796e-01 2 1.34203493e+00 1.03913216e+00 -9.85367897e-01 | 1.34203493e+00 1.03913216e+00 -9.85367897e-01 3 2.71716074e-01 -6.29037396e-01 1.18996759e+00 | 2.71716074e-01 -6.29037396e-01 1.18996759e+00 4 -3.84004952e-01 -1.01447959e+00 -9.08807493e-01 | -3.84004952e-01 -1.01447959e+00 -9.08807493e-01 5 -1.22974605e+00 6.04384825e-01 7.04207796e-01 | -1.22974605e+00 6.04384825e-01 7.04207796e-01 6 1.34203493e+00 1.03913216e+00 -9.85367897e-01 | 1.34203493e+00 1.03913216e+00 -9.85367897e-01 7 2.71716074e-01 -6.29037396e-01 1.18996759e+00 | 2.71716074e-01 -6.29037396e-01 1.18996759e+00 8 -3.84004952e-01 -1.01447959e+00 -9.08807493e-01 | -3.84004952e-01 -1.01447959e+00 -9.08807493e-01 9 -1.22974605e+00 6.04384825e-01 7.04207796e-01 | -1.22974605e+00 6.04384825e-01 7.04207796e-01 10 1.34203493e+00 1.03913216e+00 -9.85367897e-01 | 1.34203493e+00 1.03913216e+00 -9.85367897e-01 11 2.71716074e-01 -6.29037396e-01 1.18996759e+00 | 2.71716074e-01 -6.29037396e-01 1.18996759e+00 12 -3.84004952e-01 -1.01447959e+00 -9.08807493e-01 | -3.84004952e-01 -1.01447959e+00 -9.08807493e-01 13 -1.22974605e+00 6.04384825e-01 7.04207796e-01 | -1.22974605e+00 6.04384825e-01 7.04207796e-01 14 1.34203493e+00 1.03913216e+00 -9.85367897e-01 | 1.34203493e+00 1.03913216e+00 -9.85367897e-01 15 2.71716074e-01 -6.29037396e-01 1.18996759e+00 | 2.71716074e-01 -6.29037396e-01 1.18996759e+00 16 -3.84004952e-01 -1.01447959e+00 -9.08807493e-01 | -3.84004952e-01 -1.01447959e+00 -9.08807493e-01 17 -1.22974605e+00 6.04384825e-01 7.04207796e-01 | -1.22974605e+00 6.04384825e-01 7.04207796e-01 18 1.34203493e+00 1.03913216e+00 -9.85367897e-01 | 1.34203493e+00 1.03913216e+00 -9.85367897e-01 19 2.71716074e-01 -6.29037396e-01 1.18996759e+00 | 2.71716074e-01 -6.29037396e-01 1.18996759e+00 20 -3.84004952e-01 -1.01447959e+00 -9.08807493e-01 | -3.84004952e-01 -1.01447959e+00 -9.08807493e-01 21 -1.22974605e+00 6.04384825e-01 7.04207796e-01 | -1.22974605e+00 6.04384825e-01 7.04207796e-01 22 1.34203493e+00 1.03913216e+00 -9.85367897e-01 | 1.34203493e+00 1.03913216e+00 -9.85367897e-01 23 2.71716074e-01 -6.29037396e-01 1.18996759e+00 | 2.71716074e-01 -6.29037396e-01 1.18996759e+00 24 -3.84004952e-01 -1.01447959e+00 -9.08807493e-01 | -3.84004952e-01 -1.01447959e+00 -9.08807493e-01 25 -1.22974605e+00 6.04384825e-01 7.04207796e-01 | -1.22974605e+00 6.04384825e-01 7.04207796e-01 26 1.34203493e+00 1.03913216e+00 -9.85367897e-01 | 1.34203493e+00 1.03913216e+00 -9.85367897e-01 27 2.71716074e-01 -6.29037396e-01 1.18996759e+00 | 2.71716074e-01 -6.29037396e-01 1.18996759e+00 28 -3.84004952e-01 -1.01447959e+00 -9.08807493e-01 | -3.84004952e-01 -1.01447959e+00 -9.08807493e-01 29 -1.22974605e+00 6.04384825e-01 7.04207796e-01 | -1.22974605e+00 6.04384825e-01 7.04207796e-01 30 1.34203493e+00 1.03913216e+00 -9.85367897e-01 | 1.34203493e+00 1.03913216e+00 -9.85367897e-01 31 2.71716074e-01 -6.29037396e-01 1.18996759e+00 | 2.71716074e-01 -6.29037396e-01 1.18996759e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-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)) = 26.867590572825723 2^p V(r_1,...,r_N) = 26.867590572825723 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 4.36338346e-01 4.33870214e-01 1.10855719e+00 | 4.36338346e-01 4.33870214e-01 1.10855719e+00 1 1.84580821e-01 7.88266064e-01 1.08559316e+00 | 1.84580821e-01 7.88266064e-01 1.08559316e+00 2 -1.58053856e-01 -4.66400095e-01 -1.04895778e+00 | -1.58053856e-01 -4.66400095e-01 -1.04895778e+00 3 -4.62865312e-01 -7.55736182e-01 -1.14519257e+00 | -4.62865312e-01 -7.55736182e-01 -1.14519257e+00 4 4.36338346e-01 4.33870214e-01 1.10855719e+00 | 4.36338346e-01 4.33870214e-01 1.10855719e+00 5 1.84580821e-01 7.88266064e-01 1.08559316e+00 | 1.84580821e-01 7.88266064e-01 1.08559316e+00 6 -1.58053856e-01 -4.66400095e-01 -1.04895778e+00 | -1.58053856e-01 -4.66400095e-01 -1.04895778e+00 7 -4.62865312e-01 -7.55736182e-01 -1.14519257e+00 | -4.62865312e-01 -7.55736182e-01 -1.14519257e+00 8 4.36338346e-01 4.33870214e-01 1.10855719e+00 | 4.36338346e-01 4.33870214e-01 1.10855719e+00 9 1.84580821e-01 7.88266064e-01 1.08559316e+00 | 1.84580821e-01 7.88266064e-01 1.08559316e+00 10 -1.58053856e-01 -4.66400095e-01 -1.04895778e+00 | -1.58053856e-01 -4.66400095e-01 -1.04895778e+00 11 -4.62865312e-01 -7.55736182e-01 -1.14519257e+00 | -4.62865312e-01 -7.55736182e-01 -1.14519257e+00 12 4.36338346e-01 4.33870214e-01 1.10855719e+00 | 4.36338346e-01 4.33870214e-01 1.10855719e+00 13 1.84580821e-01 7.88266064e-01 1.08559316e+00 | 1.84580821e-01 7.88266064e-01 1.08559316e+00 14 -1.58053856e-01 -4.66400095e-01 -1.04895778e+00 | -1.58053856e-01 -4.66400095e-01 -1.04895778e+00 15 -4.62865312e-01 -7.55736182e-01 -1.14519257e+00 | -4.62865312e-01 -7.55736182e-01 -1.14519257e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-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)) = 25.464017310698495 2^p V(r_1,...,r_N) = 25.464017310698495 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 7.46739270e-01 1.10291170e+00 -1.23815950e-01 | 7.46739270e-01 1.10291170e+00 -1.23815950e-01 1 -5.25265828e-01 -9.72282686e-01 1.49831977e-01 | -5.25265828e-01 -9.72282686e-01 1.49831977e-01 2 4.89977253e-01 1.10705065e+00 -2.49946634e-01 | 4.89977253e-01 1.10705065e+00 -2.49946634e-01 3 -7.11450695e-01 -1.23767967e+00 2.23930607e-01 | -7.11450695e-01 -1.23767967e+00 2.23930607e-01 4 7.46739270e-01 1.10291170e+00 -1.23815950e-01 | 7.46739270e-01 1.10291170e+00 -1.23815950e-01 5 -5.25265828e-01 -9.72282686e-01 1.49831977e-01 | -5.25265828e-01 -9.72282686e-01 1.49831977e-01 6 4.89977253e-01 1.10705065e+00 -2.49946634e-01 | 4.89977253e-01 1.10705065e+00 -2.49946634e-01 7 -7.11450695e-01 -1.23767967e+00 2.23930607e-01 | -7.11450695e-01 -1.23767967e+00 2.23930607e-01 8 7.46739270e-01 1.10291170e+00 -1.23815950e-01 | 7.46739270e-01 1.10291170e+00 -1.23815950e-01 9 -5.25265828e-01 -9.72282686e-01 1.49831977e-01 | -5.25265828e-01 -9.72282686e-01 1.49831977e-01 10 4.89977253e-01 1.10705065e+00 -2.49946634e-01 | 4.89977253e-01 1.10705065e+00 -2.49946634e-01 11 -7.11450695e-01 -1.23767967e+00 2.23930607e-01 | -7.11450695e-01 -1.23767967e+00 2.23930607e-01 12 7.46739270e-01 1.10291170e+00 -1.23815950e-01 | 7.46739270e-01 1.10291170e+00 -1.23815950e-01 13 -5.25265828e-01 -9.72282686e-01 1.49831977e-01 | -5.25265828e-01 -9.72282686e-01 1.49831977e-01 14 4.89977253e-01 1.10705065e+00 -2.49946634e-01 | 4.89977253e-01 1.10705065e+00 -2.49946634e-01 15 -7.11450695e-01 -1.23767967e+00 2.23930607e-01 | -7.11450695e-01 -1.23767967e+00 2.23930607e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-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)) = 5.241142529768831 2^p V(r_1,...,r_N) = 5.241142529768829 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 -3.32363273e-01 1.40225272e+00 1.37126132e+00 | -3.32363273e-01 1.40225272e+00 1.37126132e+00 1 3.43245221e-01 -1.32011791e+00 1.42689457e+00 | 3.43245221e-01 -1.32011791e+00 1.42689457e+00 2 -3.19034759e-01 1.12278577e+00 -1.44664227e+00 | -3.19034759e-01 1.12278577e+00 -1.44664227e+00 3 3.08152810e-01 -1.20492057e+00 -1.35151361e+00 | 3.08152810e-01 -1.20492057e+00 -1.35151361e+00 4 -3.32363273e-01 1.40225272e+00 1.37126132e+00 | -3.32363273e-01 1.40225272e+00 1.37126132e+00 5 3.43245221e-01 -1.32011791e+00 1.42689457e+00 | 3.43245221e-01 -1.32011791e+00 1.42689457e+00 6 -3.19034759e-01 1.12278577e+00 -1.44664227e+00 | -3.19034759e-01 1.12278577e+00 -1.44664227e+00 7 3.08152810e-01 -1.20492057e+00 -1.35151361e+00 | 3.08152810e-01 -1.20492057e+00 -1.35151361e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-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)) = 26.264557875402218 2^p V(r_1,...,r_N) = 26.26455787540221 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 1.04016260e+00 -4.01239561e-01 5.63823883e-01 | 1.04016260e+00 -4.01239561e-01 5.63823883e-01 1 -9.35454833e-01 -5.89255553e-01 -6.27381383e-01 | -9.35454833e-01 -5.89255553e-01 -6.27381383e-01 2 -1.38524835e+00 3.61649797e-01 -2.08769512e-01 | -1.38524835e+00 3.61649797e-01 -2.08769512e-01 3 1.28054058e+00 6.28845316e-01 2.72327012e-01 | 1.28054058e+00 6.28845316e-01 2.72327012e-01 4 1.04016260e+00 -4.01239561e-01 5.63823883e-01 | 1.04016260e+00 -4.01239561e-01 5.63823883e-01 5 -9.35454833e-01 -5.89255553e-01 -6.27381383e-01 | -9.35454833e-01 -5.89255553e-01 -6.27381383e-01 6 -1.38524835e+00 3.61649797e-01 -2.08769512e-01 | -1.38524835e+00 3.61649797e-01 -2.08769512e-01 7 1.28054058e+00 6.28845316e-01 2.72327012e-01 | 1.28054058e+00 6.28845316e-01 2.72327012e-01 8 1.04016260e+00 -4.01239561e-01 5.63823883e-01 | 1.04016260e+00 -4.01239561e-01 5.63823883e-01 9 -9.35454833e-01 -5.89255553e-01 -6.27381383e-01 | -9.35454833e-01 -5.89255553e-01 -6.27381383e-01 10 -1.38524835e+00 3.61649797e-01 -2.08769512e-01 | -1.38524835e+00 3.61649797e-01 -2.08769512e-01 11 1.28054058e+00 6.28845316e-01 2.72327012e-01 | 1.28054058e+00 6.28845316e-01 2.72327012e-01 12 1.04016260e+00 -4.01239561e-01 5.63823883e-01 | 1.04016260e+00 -4.01239561e-01 5.63823883e-01 13 -9.35454833e-01 -5.89255553e-01 -6.27381383e-01 | -9.35454833e-01 -5.89255553e-01 -6.27381383e-01 14 -1.38524835e+00 3.61649797e-01 -2.08769512e-01 | -1.38524835e+00 3.61649797e-01 -2.08769512e-01 15 1.28054058e+00 6.28845316e-01 2.72327012e-01 | 1.28054058e+00 6.28845316e-01 2.72327012e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.558876297933353 2^p V(r_1,...,r_N) = 3.5588762979333524 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 1.41643448e+00 -7.87894121e-02 1.46987841e+00 | 1.41643448e+00 -7.87894121e-02 1.46987841e+00 1 -1.51363679e+00 -2.57935144e-01 1.25533453e+00 | -1.51363679e+00 -2.57935144e-01 1.25533453e+00 2 -1.20544625e+00 1.79012023e-01 -1.05321566e+00 | -1.20544625e+00 1.79012023e-01 -1.05321566e+00 3 1.30264856e+00 1.57712534e-01 -1.67199728e+00 | 1.30264856e+00 1.57712534e-01 -1.67199728e+00 4 1.41643448e+00 -7.87894121e-02 1.46987841e+00 | 1.41643448e+00 -7.87894121e-02 1.46987841e+00 5 -1.51363679e+00 -2.57935144e-01 1.25533453e+00 | -1.51363679e+00 -2.57935144e-01 1.25533453e+00 6 -1.20544625e+00 1.79012023e-01 -1.05321566e+00 | -1.20544625e+00 1.79012023e-01 -1.05321566e+00 7 1.30264856e+00 1.57712534e-01 -1.67199728e+00 | 1.30264856e+00 1.57712534e-01 -1.67199728e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-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)) = 2.449612627883734 2^p V(r_1,...,r_N) = 2.4496126278837345 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 1.07454390e+00 1.70589512e+00 3.14303346e-01 | 1.07454390e+00 1.70589512e+00 3.14303346e-01 1 -1.63481465e+00 -1.43366280e+00 -3.66311480e-01 | -1.63481465e+00 -1.43366280e+00 -3.66311480e-01 2 -9.61301311e-01 1.09786258e+00 2.99432732e-02 | -9.61301311e-01 1.09786258e+00 2.99432732e-02 3 1.52157206e+00 -1.37009491e+00 2.20648600e-02 | 1.52157206e+00 -1.37009491e+00 2.20648600e-02 4 1.07454390e+00 1.70589512e+00 3.14303346e-01 | 1.07454390e+00 1.70589512e+00 3.14303346e-01 5 -1.63481465e+00 -1.43366280e+00 -3.66311480e-01 | -1.63481465e+00 -1.43366280e+00 -3.66311480e-01 6 -9.61301311e-01 1.09786258e+00 2.99432732e-02 | -9.61301311e-01 1.09786258e+00 2.99432732e-02 7 1.52157206e+00 -1.37009491e+00 2.20648600e-02 | 1.52157206e+00 -1.37009491e+00 2.20648600e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTT (Configuration in file "config-Ti-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31.605768524325196 2^p V(r_1,...,r_N) = 31.605768524325438 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 -1.20997520e+01 -5.49353336e+00 -6.48077546e+00 | -1.20997520e+01 -5.49353336e+00 -6.48077546e+00 1 8.36613007e+00 4.49712740e+00 -2.96467094e+00 | 8.36613007e+00 4.49712740e+00 -2.96467094e+00 2 6.64912269e+00 1.45339479e+00 1.22539207e+01 | 6.64912269e+00 1.45339479e+00 1.22539207e+01 3 -2.91550073e+00 -4.56988831e-01 -2.80847433e+00 | -2.91550073e+00 -4.56988831e-01 -2.80847433e+00 4 -1.20997520e+01 -5.49353336e+00 -6.48077546e+00 | -1.20997520e+01 -5.49353336e+00 -6.48077546e+00 5 8.36613007e+00 4.49712740e+00 -2.96467094e+00 | 8.36613007e+00 4.49712740e+00 -2.96467094e+00 6 6.64912269e+00 1.45339479e+00 1.22539207e+01 | 6.64912269e+00 1.45339479e+00 1.22539207e+01 7 -2.91550073e+00 -4.56988831e-01 -2.80847433e+00 | -2.91550073e+00 -4.56988831e-01 -2.80847433e+00 8 -1.20997520e+01 -5.49353336e+00 -6.48077546e+00 | -1.20997520e+01 -5.49353336e+00 -6.48077546e+00 9 8.36613007e+00 4.49712740e+00 -2.96467094e+00 | 8.36613007e+00 4.49712740e+00 -2.96467094e+00 10 6.64912269e+00 1.45339479e+00 1.22539207e+01 | 6.64912269e+00 1.45339479e+00 1.22539207e+01 11 -2.91550073e+00 -4.56988831e-01 -2.80847433e+00 | -2.91550073e+00 -4.56988831e-01 -2.80847433e+00 12 -1.20997520e+01 -5.49353336e+00 -6.48077546e+00 | -1.20997520e+01 -5.49353336e+00 -6.48077546e+00 13 8.36613007e+00 4.49712740e+00 -2.96467094e+00 | 8.36613007e+00 4.49712740e+00 -2.96467094e+00 14 6.64912269e+00 1.45339479e+00 1.22539207e+01 | 6.64912269e+00 1.45339479e+00 1.22539207e+01 15 -2.91550073e+00 -4.56988831e-01 -2.80847433e+00 | -2.91550073e+00 -4.56988831e-01 -2.80847433e+00 16 -1.20997520e+01 -5.49353336e+00 -6.48077546e+00 | -1.20997520e+01 -5.49353336e+00 -6.48077546e+00 17 8.36613007e+00 4.49712740e+00 -2.96467094e+00 | 8.36613007e+00 4.49712740e+00 -2.96467094e+00 18 6.64912269e+00 1.45339479e+00 1.22539207e+01 | 6.64912269e+00 1.45339479e+00 1.22539207e+01 19 -2.91550073e+00 -4.56988831e-01 -2.80847433e+00 | -2.91550073e+00 -4.56988831e-01 -2.80847433e+00 20 -1.20997520e+01 -5.49353336e+00 -6.48077546e+00 | -1.20997520e+01 -5.49353336e+00 -6.48077546e+00 21 8.36613007e+00 4.49712740e+00 -2.96467094e+00 | 8.36613007e+00 4.49712740e+00 -2.96467094e+00 22 6.64912269e+00 1.45339479e+00 1.22539207e+01 | 6.64912269e+00 1.45339479e+00 1.22539207e+01 23 -2.91550073e+00 -4.56988831e-01 -2.80847433e+00 | -2.91550073e+00 -4.56988831e-01 -2.80847433e+00 24 -1.20997520e+01 -5.49353336e+00 -6.48077546e+00 | -1.20997520e+01 -5.49353336e+00 -6.48077546e+00 25 8.36613007e+00 4.49712740e+00 -2.96467094e+00 | 8.36613007e+00 4.49712740e+00 -2.96467094e+00 26 6.64912269e+00 1.45339479e+00 1.22539207e+01 | 6.64912269e+00 1.45339479e+00 1.22539207e+01 27 -2.91550073e+00 -4.56988831e-01 -2.80847433e+00 | -2.91550073e+00 -4.56988831e-01 -2.80847433e+00 28 -1.20997520e+01 -5.49353336e+00 -6.48077546e+00 | -1.20997520e+01 -5.49353336e+00 -6.48077546e+00 29 8.36613007e+00 4.49712740e+00 -2.96467094e+00 | 8.36613007e+00 4.49712740e+00 -2.96467094e+00 30 6.64912269e+00 1.45339479e+00 1.22539207e+01 | 6.64912269e+00 1.45339479e+00 1.22539207e+01 31 -2.91550073e+00 -4.56988831e-01 -2.80847433e+00 | -2.91550073e+00 -4.56988831e-01 -2.80847433e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 73.84646932242387 2^p V(r_1,...,r_N) = 73.84646932242391 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 5.06748268e+00 -1.72313020e+01 -3.00960992e+01 | 5.06748268e+00 -1.72313020e+01 -3.00960992e+01 1 -1.46847716e+01 1.19728264e+01 -2.95695390e+01 | -1.46847716e+01 1.19728264e+01 -2.95695390e+01 2 1.02126041e+01 -1.60442044e+01 2.70230078e+01 | 1.02126041e+01 -1.60442044e+01 2.70230078e+01 3 -5.95315146e-01 2.13026800e+01 3.26426304e+01 | -5.95315146e-01 2.13026800e+01 3.26426304e+01 4 5.06748268e+00 -1.72313020e+01 -3.00960992e+01 | 5.06748268e+00 -1.72313020e+01 -3.00960992e+01 5 -1.46847716e+01 1.19728264e+01 -2.95695390e+01 | -1.46847716e+01 1.19728264e+01 -2.95695390e+01 6 1.02126041e+01 -1.60442044e+01 2.70230078e+01 | 1.02126041e+01 -1.60442044e+01 2.70230078e+01 7 -5.95315146e-01 2.13026800e+01 3.26426304e+01 | -5.95315146e-01 2.13026800e+01 3.26426304e+01 8 5.06748268e+00 -1.72313020e+01 -3.00960992e+01 | 5.06748268e+00 -1.72313020e+01 -3.00960992e+01 9 -1.46847716e+01 1.19728264e+01 -2.95695390e+01 | -1.46847716e+01 1.19728264e+01 -2.95695390e+01 10 1.02126041e+01 -1.60442044e+01 2.70230078e+01 | 1.02126041e+01 -1.60442044e+01 2.70230078e+01 11 -5.95315146e-01 2.13026800e+01 3.26426304e+01 | -5.95315146e-01 2.13026800e+01 3.26426304e+01 12 5.06748268e+00 -1.72313020e+01 -3.00960992e+01 | 5.06748268e+00 -1.72313020e+01 -3.00960992e+01 13 -1.46847716e+01 1.19728264e+01 -2.95695390e+01 | -1.46847716e+01 1.19728264e+01 -2.95695390e+01 14 1.02126041e+01 -1.60442044e+01 2.70230078e+01 | 1.02126041e+01 -1.60442044e+01 2.70230078e+01 15 -5.95315146e-01 2.13026800e+01 3.26426304e+01 | -5.95315146e-01 2.13026800e+01 3.26426304e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 88.49584550800364 2^p V(r_1,...,r_N) = 88.49584550800377 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 1.27521567e+01 -2.69343379e+01 -8.01086219e+00 | 1.27521567e+01 -2.69343379e+01 -8.01086219e+00 1 -4.46261599e+00 2.51048145e+01 -3.18354720e+00 | -4.46261599e+00 2.51048145e+01 -3.18354720e+00 2 -1.47302175e+01 -2.63757962e+01 6.84324093e+00 | -1.47302175e+01 -2.63757962e+01 6.84324093e+00 3 6.44067679e+00 2.82053196e+01 4.35116845e+00 | 6.44067679e+00 2.82053196e+01 4.35116845e+00 4 1.27521567e+01 -2.69343379e+01 -8.01086219e+00 | 1.27521567e+01 -2.69343379e+01 -8.01086219e+00 5 -4.46261599e+00 2.51048145e+01 -3.18354720e+00 | -4.46261599e+00 2.51048145e+01 -3.18354720e+00 6 -1.47302175e+01 -2.63757962e+01 6.84324093e+00 | -1.47302175e+01 -2.63757962e+01 6.84324093e+00 7 6.44067679e+00 2.82053196e+01 4.35116845e+00 | 6.44067679e+00 2.82053196e+01 4.35116845e+00 8 1.27521567e+01 -2.69343379e+01 -8.01086219e+00 | 1.27521567e+01 -2.69343379e+01 -8.01086219e+00 9 -4.46261599e+00 2.51048145e+01 -3.18354720e+00 | -4.46261599e+00 2.51048145e+01 -3.18354720e+00 10 -1.47302175e+01 -2.63757962e+01 6.84324093e+00 | -1.47302175e+01 -2.63757962e+01 6.84324093e+00 11 6.44067679e+00 2.82053196e+01 4.35116845e+00 | 6.44067679e+00 2.82053196e+01 4.35116845e+00 12 1.27521567e+01 -2.69343379e+01 -8.01086219e+00 | 1.27521567e+01 -2.69343379e+01 -8.01086219e+00 13 -4.46261599e+00 2.51048145e+01 -3.18354720e+00 | -4.46261599e+00 2.51048145e+01 -3.18354720e+00 14 -1.47302175e+01 -2.63757962e+01 6.84324093e+00 | -1.47302175e+01 -2.63757962e+01 6.84324093e+00 15 6.44067679e+00 2.82053196e+01 4.35116845e+00 | 6.44067679e+00 2.82053196e+01 4.35116845e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.854762109940162 2^p V(r_1,...,r_N) = 5.854762109940152 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 2.37679658e-01 -1.26708847e+01 -1.09690020e+01 | 2.37679658e-01 -1.26708847e+01 -1.09690020e+01 1 4.33802764e-01 1.35655012e+01 -1.40979253e+01 | 4.33802764e-01 1.35655012e+01 -1.40979253e+01 2 7.05696374e-01 -1.60420105e+01 1.43169086e+01 | 7.05696374e-01 -1.60420105e+01 1.43169086e+01 3 -1.37717880e+00 1.51473939e+01 1.07500186e+01 | -1.37717880e+00 1.51473939e+01 1.07500186e+01 4 2.37679658e-01 -1.26708847e+01 -1.09690020e+01 | 2.37679658e-01 -1.26708847e+01 -1.09690020e+01 5 4.33802764e-01 1.35655012e+01 -1.40979253e+01 | 4.33802764e-01 1.35655012e+01 -1.40979253e+01 6 7.05696374e-01 -1.60420105e+01 1.43169086e+01 | 7.05696374e-01 -1.60420105e+01 1.43169086e+01 7 -1.37717880e+00 1.51473939e+01 1.07500186e+01 | -1.37717880e+00 1.51473939e+01 1.07500186e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 129.6851825549918 2^p V(r_1,...,r_N) = 129.68518255499183 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 -3.17662797e+01 -5.52089962e+00 1.23944287e+01 | -3.17662797e+01 -5.52089962e+00 1.23944287e+01 1 2.90202296e+01 2.22420199e+01 -1.58019519e+01 | 2.90202296e+01 2.22420199e+01 -1.58019519e+01 2 3.79400689e+01 -1.98802262e+01 5.93571506e+00 | 3.79400689e+01 -1.98802262e+01 5.93571506e+00 3 -3.51940187e+01 3.15910588e+00 -2.52819180e+00 | -3.51940187e+01 3.15910588e+00 -2.52819180e+00 4 -3.17662797e+01 -5.52089962e+00 1.23944287e+01 | -3.17662797e+01 -5.52089962e+00 1.23944287e+01 5 2.90202296e+01 2.22420199e+01 -1.58019519e+01 | 2.90202296e+01 2.22420199e+01 -1.58019519e+01 6 3.79400689e+01 -1.98802262e+01 5.93571506e+00 | 3.79400689e+01 -1.98802262e+01 5.93571506e+00 7 -3.51940187e+01 3.15910588e+00 -2.52819180e+00 | -3.51940187e+01 3.15910588e+00 -2.52819180e+00 8 -3.17662797e+01 -5.52089962e+00 1.23944287e+01 | -3.17662797e+01 -5.52089962e+00 1.23944287e+01 9 2.90202296e+01 2.22420199e+01 -1.58019519e+01 | 2.90202296e+01 2.22420199e+01 -1.58019519e+01 10 3.79400689e+01 -1.98802262e+01 5.93571506e+00 | 3.79400689e+01 -1.98802262e+01 5.93571506e+00 11 -3.51940187e+01 3.15910588e+00 -2.52819180e+00 | -3.51940187e+01 3.15910588e+00 -2.52819180e+00 12 -3.17662797e+01 -5.52089962e+00 1.23944287e+01 | -3.17662797e+01 -5.52089962e+00 1.23944287e+01 13 2.90202296e+01 2.22420199e+01 -1.58019519e+01 | 2.90202296e+01 2.22420199e+01 -1.58019519e+01 14 3.79400689e+01 -1.98802262e+01 5.93571506e+00 | 3.79400689e+01 -1.98802262e+01 5.93571506e+00 15 -3.51940187e+01 3.15910588e+00 -2.52819180e+00 | -3.51940187e+01 3.15910588e+00 -2.52819180e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 35.42256839253938 2^p V(r_1,...,r_N) = 35.42256839253939 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 -2.38670358e+01 1.28025309e+00 -1.91246648e+01 | -2.38670358e+01 1.28025309e+00 -1.91246648e+01 1 1.07004959e+01 -1.04445493e+01 -1.90956049e+01 | 1.07004959e+01 -1.04445493e+01 -1.90956049e+01 2 2.01408524e+01 1.34805499e+01 2.36910626e+01 | 2.01408524e+01 1.34805499e+01 2.36910626e+01 3 -6.97431258e+00 -4.31625373e+00 1.45292072e+01 | -6.97431258e+00 -4.31625373e+00 1.45292072e+01 4 -2.38670358e+01 1.28025309e+00 -1.91246648e+01 | -2.38670358e+01 1.28025309e+00 -1.91246648e+01 5 1.07004959e+01 -1.04445493e+01 -1.90956049e+01 | 1.07004959e+01 -1.04445493e+01 -1.90956049e+01 6 2.01408524e+01 1.34805499e+01 2.36910626e+01 | 2.01408524e+01 1.34805499e+01 2.36910626e+01 7 -6.97431258e+00 -4.31625373e+00 1.45292072e+01 | -6.97431258e+00 -4.31625373e+00 1.45292072e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 44.15272701912607 2^p V(r_1,...,r_N) = 44.152727019126054 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 -2.95678454e+01 -2.83854716e+01 -1.43762863e+01 | -2.95678454e+01 -2.83854716e+01 -1.43762863e+01 1 2.71069974e+01 3.32196582e+01 -1.22019110e+01 | 2.71069974e+01 3.32196582e+01 -1.22019110e+01 2 2.85150909e+01 -2.49545066e+01 1.28335299e+01 | 2.85150909e+01 -2.49545066e+01 1.28335299e+01 3 -2.60542429e+01 2.01203200e+01 1.37446674e+01 | -2.60542429e+01 2.01203200e+01 1.37446674e+01 4 -2.95678454e+01 -2.83854716e+01 -1.43762863e+01 | -2.95678454e+01 -2.83854716e+01 -1.43762863e+01 5 2.71069974e+01 3.32196582e+01 -1.22019110e+01 | 2.71069974e+01 3.32196582e+01 -1.22019110e+01 6 2.85150909e+01 -2.49545066e+01 1.28335299e+01 | 2.85150909e+01 -2.49545066e+01 1.28335299e+01 7 -2.60542429e+01 2.01203200e+01 1.37446674e+01 | -2.60542429e+01 2.01203200e+01 1.37446674e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Ti, PBC = TTT (Configuration in file "config-OTi-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)) = -129.74363115022447 2^p V(r_1,...,r_N) = -129.74363115022533 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 9.14838954e-01 4.76338211e-01 -3.53664885e-01 | 9.14838954e-01 4.76338211e-01 -3.53664885e-01 1 -6.38674237e-01 -2.47055109e-01 3.89223324e-02 | -6.38674237e-01 -2.47055109e-01 3.89223324e-02 2 1.19274153e+01 -1.08415258e+01 1.64341875e+00 | 1.19274153e+01 -1.08415258e+01 1.64341875e+00 3 -1.22035800e+01 1.06122427e+01 -1.32867620e+00 | -1.22035800e+01 1.06122427e+01 -1.32867620e+00 4 9.14838954e-01 4.76338211e-01 -3.53664885e-01 | 9.14838954e-01 4.76338211e-01 -3.53664885e-01 5 -6.38674237e-01 -2.47055109e-01 3.89223324e-02 | -6.38674237e-01 -2.47055109e-01 3.89223324e-02 6 1.19274153e+01 -1.08415258e+01 1.64341875e+00 | 1.19274153e+01 -1.08415258e+01 1.64341875e+00 7 -1.22035800e+01 1.06122427e+01 -1.32867620e+00 | -1.22035800e+01 1.06122427e+01 -1.32867620e+00 8 9.14838954e-01 4.76338211e-01 -3.53664885e-01 | 9.14838954e-01 4.76338211e-01 -3.53664885e-01 9 -6.38674237e-01 -2.47055109e-01 3.89223324e-02 | -6.38674237e-01 -2.47055109e-01 3.89223324e-02 10 1.19274153e+01 -1.08415258e+01 1.64341875e+00 | 1.19274153e+01 -1.08415258e+01 1.64341875e+00 11 -1.22035800e+01 1.06122427e+01 -1.32867620e+00 | -1.22035800e+01 1.06122427e+01 -1.32867620e+00 12 9.14838954e-01 4.76338211e-01 -3.53664885e-01 | 9.14838954e-01 4.76338211e-01 -3.53664885e-01 13 -6.38674237e-01 -2.47055109e-01 3.89223324e-02 | -6.38674237e-01 -2.47055109e-01 3.89223324e-02 14 1.19274153e+01 -1.08415258e+01 1.64341875e+00 | 1.19274153e+01 -1.08415258e+01 1.64341875e+00 15 -1.22035800e+01 1.06122427e+01 -1.32867620e+00 | -1.22035800e+01 1.06122427e+01 -1.32867620e+00 16 9.14838954e-01 4.76338211e-01 -3.53664885e-01 | 9.14838954e-01 4.76338211e-01 -3.53664885e-01 17 -6.38674237e-01 -2.47055109e-01 3.89223324e-02 | -6.38674237e-01 -2.47055109e-01 3.89223324e-02 18 1.19274153e+01 -1.08415258e+01 1.64341875e+00 | 1.19274153e+01 -1.08415258e+01 1.64341875e+00 19 -1.22035800e+01 1.06122427e+01 -1.32867620e+00 | -1.22035800e+01 1.06122427e+01 -1.32867620e+00 20 9.14838954e-01 4.76338211e-01 -3.53664885e-01 | 9.14838954e-01 4.76338211e-01 -3.53664885e-01 21 -6.38674237e-01 -2.47055109e-01 3.89223324e-02 | -6.38674237e-01 -2.47055109e-01 3.89223324e-02 22 1.19274153e+01 -1.08415258e+01 1.64341875e+00 | 1.19274153e+01 -1.08415258e+01 1.64341875e+00 23 -1.22035800e+01 1.06122427e+01 -1.32867620e+00 | -1.22035800e+01 1.06122427e+01 -1.32867620e+00 24 9.14838954e-01 4.76338211e-01 -3.53664885e-01 | 9.14838954e-01 4.76338211e-01 -3.53664885e-01 25 -6.38674237e-01 -2.47055109e-01 3.89223324e-02 | -6.38674237e-01 -2.47055109e-01 3.89223324e-02 26 1.19274153e+01 -1.08415258e+01 1.64341875e+00 | 1.19274153e+01 -1.08415258e+01 1.64341875e+00 27 -1.22035800e+01 1.06122427e+01 -1.32867620e+00 | -1.22035800e+01 1.06122427e+01 -1.32867620e+00 28 9.14838954e-01 4.76338211e-01 -3.53664885e-01 | 9.14838954e-01 4.76338211e-01 -3.53664885e-01 29 -6.38674237e-01 -2.47055109e-01 3.89223324e-02 | -6.38674237e-01 -2.47055109e-01 3.89223324e-02 30 1.19274153e+01 -1.08415258e+01 1.64341875e+00 | 1.19274153e+01 -1.08415258e+01 1.64341875e+00 31 -1.22035800e+01 1.06122427e+01 -1.32867620e+00 | -1.22035800e+01 1.06122427e+01 -1.32867620e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Ti, PBC = TTF (Configuration in file "config-OTi-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)) = -24.101368270135133 2^p V(r_1,...,r_N) = -24.101368270135154 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 -1.06977732e+00 4.47704182e-01 -3.87531043e-01 | -1.06977732e+00 4.47704182e-01 -3.87531043e-01 1 -5.08910058e+00 2.44547593e+00 -8.59652837e+00 | -5.08910058e+00 2.44547593e+00 -8.59652837e+00 2 4.40671124e-01 -4.47298946e-01 2.70402150e-01 | 4.40671124e-01 -4.47298946e-01 2.70402150e-01 3 5.71820678e+00 -2.44588116e+00 8.71365726e+00 | 5.71820678e+00 -2.44588116e+00 8.71365726e+00 4 -1.06977732e+00 4.47704182e-01 -3.87531043e-01 | -1.06977732e+00 4.47704182e-01 -3.87531043e-01 5 -5.08910058e+00 2.44547593e+00 -8.59652837e+00 | -5.08910058e+00 2.44547593e+00 -8.59652837e+00 6 4.40671124e-01 -4.47298946e-01 2.70402150e-01 | 4.40671124e-01 -4.47298946e-01 2.70402150e-01 7 5.71820678e+00 -2.44588116e+00 8.71365726e+00 | 5.71820678e+00 -2.44588116e+00 8.71365726e+00 8 -1.06977732e+00 4.47704182e-01 -3.87531043e-01 | -1.06977732e+00 4.47704182e-01 -3.87531043e-01 9 -5.08910058e+00 2.44547593e+00 -8.59652837e+00 | -5.08910058e+00 2.44547593e+00 -8.59652837e+00 10 4.40671124e-01 -4.47298946e-01 2.70402150e-01 | 4.40671124e-01 -4.47298946e-01 2.70402150e-01 11 5.71820678e+00 -2.44588116e+00 8.71365726e+00 | 5.71820678e+00 -2.44588116e+00 8.71365726e+00 12 -1.06977732e+00 4.47704182e-01 -3.87531043e-01 | -1.06977732e+00 4.47704182e-01 -3.87531043e-01 13 -5.08910058e+00 2.44547593e+00 -8.59652837e+00 | -5.08910058e+00 2.44547593e+00 -8.59652837e+00 14 4.40671124e-01 -4.47298946e-01 2.70402150e-01 | 4.40671124e-01 -4.47298946e-01 2.70402150e-01 15 5.71820678e+00 -2.44588116e+00 8.71365726e+00 | 5.71820678e+00 -2.44588116e+00 8.71365726e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Ti, PBC = TFT (Configuration in file "config-OTi-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)) = -30.956001097964307 2^p V(r_1,...,r_N) = -30.956001097964233 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 -3.57956005e-01 -3.10450821e-01 -7.99694354e-01 | -3.57956005e-01 -3.10450821e-01 -7.99694354e-01 1 5.20293475e-01 3.35046952e-01 -5.51381730e-01 | 5.20293475e-01 3.35046952e-01 -5.51381730e-01 2 3.80824921e+00 -6.45239038e+00 2.13787612e-01 | 3.80824921e+00 -6.45239038e+00 2.13787612e-01 3 -3.97058668e+00 6.42779425e+00 1.13728847e+00 | -3.97058668e+00 6.42779425e+00 1.13728847e+00 4 -3.57956005e-01 -3.10450821e-01 -7.99694354e-01 | -3.57956005e-01 -3.10450821e-01 -7.99694354e-01 5 5.20293475e-01 3.35046952e-01 -5.51381730e-01 | 5.20293475e-01 3.35046952e-01 -5.51381730e-01 6 3.80824921e+00 -6.45239038e+00 2.13787612e-01 | 3.80824921e+00 -6.45239038e+00 2.13787612e-01 7 -3.97058668e+00 6.42779425e+00 1.13728847e+00 | -3.97058668e+00 6.42779425e+00 1.13728847e+00 8 -3.57956005e-01 -3.10450821e-01 -7.99694354e-01 | -3.57956005e-01 -3.10450821e-01 -7.99694354e-01 9 5.20293475e-01 3.35046952e-01 -5.51381730e-01 | 5.20293475e-01 3.35046952e-01 -5.51381730e-01 10 3.80824921e+00 -6.45239038e+00 2.13787612e-01 | 3.80824921e+00 -6.45239038e+00 2.13787612e-01 11 -3.97058668e+00 6.42779425e+00 1.13728847e+00 | -3.97058668e+00 6.42779425e+00 1.13728847e+00 12 -3.57956005e-01 -3.10450821e-01 -7.99694354e-01 | -3.57956005e-01 -3.10450821e-01 -7.99694354e-01 13 5.20293475e-01 3.35046952e-01 -5.51381730e-01 | 5.20293475e-01 3.35046952e-01 -5.51381730e-01 14 3.80824921e+00 -6.45239038e+00 2.13787612e-01 | 3.80824921e+00 -6.45239038e+00 2.13787612e-01 15 -3.97058668e+00 6.42779425e+00 1.13728847e+00 | -3.97058668e+00 6.42779425e+00 1.13728847e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Ti, PBC = TFF (Configuration in file "config-OTi-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)) = 4.6406589892497685 2^p V(r_1,...,r_N) = 4.640658989249765 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 8.66752927e-01 1.43746730e+00 -7.98733067e+00 | 8.66752927e-01 1.43746730e+00 -7.98733067e+00 1 5.48975054e-02 2.03878054e+00 -4.26170436e+00 | 5.48975054e-02 2.03878054e+00 -4.26170436e+00 2 -5.05633191e+00 -1.41764896e+01 7.09687297e+00 | -5.05633191e+00 -1.41764896e+01 7.09687297e+00 3 4.13468148e+00 1.07002418e+01 5.15216206e+00 | 4.13468148e+00 1.07002418e+01 5.15216206e+00 4 8.66752927e-01 1.43746730e+00 -7.98733067e+00 | 8.66752927e-01 1.43746730e+00 -7.98733067e+00 5 5.48975054e-02 2.03878054e+00 -4.26170436e+00 | 5.48975054e-02 2.03878054e+00 -4.26170436e+00 6 -5.05633191e+00 -1.41764896e+01 7.09687297e+00 | -5.05633191e+00 -1.41764896e+01 7.09687297e+00 7 4.13468148e+00 1.07002418e+01 5.15216206e+00 | 4.13468148e+00 1.07002418e+01 5.15216206e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Ti, PBC = FTT (Configuration in file "config-OTi-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)) = -21.09617133149417 2^p V(r_1,...,r_N) = -21.096171331494197 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 -5.34953273e-02 -5.54722819e-01 -4.52657274e-01 | -5.34953273e-02 -5.54722819e-01 -4.52657274e-01 1 3.23908917e-01 4.26963490e-01 -1.62384965e-01 | 3.23908917e-01 4.26963490e-01 -1.62384965e-01 2 1.63802762e+01 -1.11652560e+01 -1.97176582e+00 | 1.63802762e+01 -1.11652560e+01 -1.97176582e+00 3 -1.66506898e+01 1.12930153e+01 2.58680806e+00 | -1.66506898e+01 1.12930153e+01 2.58680806e+00 4 -5.34953273e-02 -5.54722819e-01 -4.52657274e-01 | -5.34953273e-02 -5.54722819e-01 -4.52657274e-01 5 3.23908917e-01 4.26963490e-01 -1.62384965e-01 | 3.23908917e-01 4.26963490e-01 -1.62384965e-01 6 1.63802762e+01 -1.11652560e+01 -1.97176582e+00 | 1.63802762e+01 -1.11652560e+01 -1.97176582e+00 7 -1.66506898e+01 1.12930153e+01 2.58680806e+00 | -1.66506898e+01 1.12930153e+01 2.58680806e+00 8 -5.34953273e-02 -5.54722819e-01 -4.52657274e-01 | -5.34953273e-02 -5.54722819e-01 -4.52657274e-01 9 3.23908917e-01 4.26963490e-01 -1.62384965e-01 | 3.23908917e-01 4.26963490e-01 -1.62384965e-01 10 1.63802762e+01 -1.11652560e+01 -1.97176582e+00 | 1.63802762e+01 -1.11652560e+01 -1.97176582e+00 11 -1.66506898e+01 1.12930153e+01 2.58680806e+00 | -1.66506898e+01 1.12930153e+01 2.58680806e+00 12 -5.34953273e-02 -5.54722819e-01 -4.52657274e-01 | -5.34953273e-02 -5.54722819e-01 -4.52657274e-01 13 3.23908917e-01 4.26963490e-01 -1.62384965e-01 | 3.23908917e-01 4.26963490e-01 -1.62384965e-01 14 1.63802762e+01 -1.11652560e+01 -1.97176582e+00 | 1.63802762e+01 -1.11652560e+01 -1.97176582e+00 15 -1.66506898e+01 1.12930153e+01 2.58680806e+00 | -1.66506898e+01 1.12930153e+01 2.58680806e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Ti, PBC = FTF (Configuration in file "config-OTi-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)) = 5.921096617596504 2^p V(r_1,...,r_N) = 5.921096617596502 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 -7.94842193e+00 2.61012855e+00 1.78340042e+00 | -7.94842193e+00 2.61012855e+00 1.78340042e+00 1 4.73432836e+00 9.08421520e+00 -1.98261114e+01 | 4.73432836e+00 9.08421520e+00 -1.98261114e+01 2 6.48268327e+00 -1.08111511e+01 1.62587548e+01 | 6.48268327e+00 -1.08111511e+01 1.62587548e+01 3 -3.26858971e+00 -8.83192656e-01 1.78395622e+00 | -3.26858971e+00 -8.83192656e-01 1.78395622e+00 4 -7.94842193e+00 2.61012855e+00 1.78340042e+00 | -7.94842193e+00 2.61012855e+00 1.78340042e+00 5 4.73432836e+00 9.08421520e+00 -1.98261114e+01 | 4.73432836e+00 9.08421520e+00 -1.98261114e+01 6 6.48268327e+00 -1.08111511e+01 1.62587548e+01 | 6.48268327e+00 -1.08111511e+01 1.62587548e+01 7 -3.26858971e+00 -8.83192656e-01 1.78395622e+00 | -3.26858971e+00 -8.83192656e-01 1.78395622e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Ti, PBC = FFT (Configuration in file "config-OTi-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)) = 21.491872916827877 2^p V(r_1,...,r_N) = 21.491872916827884 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 -8.81780475e+00 -1.89044456e+01 1.27532051e+01 | -8.81780475e+00 -1.89044456e+01 1.27532051e+01 1 1.03077336e+01 3.66291425e+00 -6.88539027e-01 | 1.03077336e+01 3.66291425e+00 -6.88539027e-01 2 1.08962264e+01 -3.03482692e+00 -2.44076719e-01 | 1.08962264e+01 -3.03482692e+00 -2.44076719e-01 3 -1.23861553e+01 1.82763583e+01 -1.18205894e+01 | -1.23861553e+01 1.82763583e+01 -1.18205894e+01 4 -8.81780475e+00 -1.89044456e+01 1.27532051e+01 | -8.81780475e+00 -1.89044456e+01 1.27532051e+01 5 1.03077336e+01 3.66291425e+00 -6.88539027e-01 | 1.03077336e+01 3.66291425e+00 -6.88539027e-01 6 1.08962264e+01 -3.03482692e+00 -2.44076719e-01 | 1.08962264e+01 -3.03482692e+00 -2.44076719e-01 7 -1.23861553e+01 1.82763583e+01 -1.18205894e+01 | -1.23861553e+01 1.82763583e+01 -1.18205894e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.