!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001 Supported species : H O Zn random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = -0.44056339073371376 2^p V(r_1,...,r_N) = -0.44056339073357226 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 -5.90616834e-01 6.37993021e-01 -1.08109327e-01 | -5.90616834e-01 6.37993021e-01 -1.08109327e-01 1 7.38561378e-01 -6.62201054e-01 1.14839959e-01 | 7.38561378e-01 -6.62201054e-01 1.14839959e-01 2 -2.52055295e-01 1.38729964e-01 -5.62648460e-02 | -2.52055295e-01 1.38729964e-01 -5.62648460e-02 3 1.04110751e-01 -1.14521931e-01 4.95342139e-02 | 1.04110751e-01 -1.14521931e-01 4.95342139e-02 4 -5.90616834e-01 6.37993021e-01 -1.08109327e-01 | -5.90616834e-01 6.37993021e-01 -1.08109327e-01 5 7.38561378e-01 -6.62201054e-01 1.14839959e-01 | 7.38561378e-01 -6.62201054e-01 1.14839959e-01 6 -2.52055295e-01 1.38729964e-01 -5.62648460e-02 | -2.52055295e-01 1.38729964e-01 -5.62648460e-02 7 1.04110751e-01 -1.14521931e-01 4.95342139e-02 | 1.04110751e-01 -1.14521931e-01 4.95342139e-02 8 -5.90616834e-01 6.37993021e-01 -1.08109327e-01 | -5.90616834e-01 6.37993021e-01 -1.08109327e-01 9 7.38561378e-01 -6.62201054e-01 1.14839959e-01 | 7.38561378e-01 -6.62201054e-01 1.14839959e-01 10 -2.52055295e-01 1.38729964e-01 -5.62648460e-02 | -2.52055295e-01 1.38729964e-01 -5.62648460e-02 11 1.04110751e-01 -1.14521931e-01 4.95342139e-02 | 1.04110751e-01 -1.14521931e-01 4.95342139e-02 12 -5.90616834e-01 6.37993021e-01 -1.08109327e-01 | -5.90616834e-01 6.37993021e-01 -1.08109327e-01 13 7.38561378e-01 -6.62201054e-01 1.14839959e-01 | 7.38561378e-01 -6.62201054e-01 1.14839959e-01 14 -2.52055295e-01 1.38729964e-01 -5.62648460e-02 | -2.52055295e-01 1.38729964e-01 -5.62648460e-02 15 1.04110751e-01 -1.14521931e-01 4.95342139e-02 | 1.04110751e-01 -1.14521931e-01 4.95342139e-02 16 -5.90616834e-01 6.37993021e-01 -1.08109327e-01 | -5.90616834e-01 6.37993021e-01 -1.08109327e-01 17 7.38561378e-01 -6.62201054e-01 1.14839959e-01 | 7.38561378e-01 -6.62201054e-01 1.14839959e-01 18 -2.52055295e-01 1.38729964e-01 -5.62648460e-02 | -2.52055295e-01 1.38729964e-01 -5.62648460e-02 19 1.04110751e-01 -1.14521931e-01 4.95342139e-02 | 1.04110751e-01 -1.14521931e-01 4.95342139e-02 20 -5.90616834e-01 6.37993021e-01 -1.08109327e-01 | -5.90616834e-01 6.37993021e-01 -1.08109327e-01 21 7.38561378e-01 -6.62201054e-01 1.14839959e-01 | 7.38561378e-01 -6.62201054e-01 1.14839959e-01 22 -2.52055295e-01 1.38729964e-01 -5.62648460e-02 | -2.52055295e-01 1.38729964e-01 -5.62648460e-02 23 1.04110751e-01 -1.14521931e-01 4.95342139e-02 | 1.04110751e-01 -1.14521931e-01 4.95342139e-02 24 -5.90616834e-01 6.37993021e-01 -1.08109327e-01 | -5.90616834e-01 6.37993021e-01 -1.08109327e-01 25 7.38561378e-01 -6.62201054e-01 1.14839959e-01 | 7.38561378e-01 -6.62201054e-01 1.14839959e-01 26 -2.52055295e-01 1.38729964e-01 -5.62648460e-02 | -2.52055295e-01 1.38729964e-01 -5.62648460e-02 27 1.04110751e-01 -1.14521931e-01 4.95342139e-02 | 1.04110751e-01 -1.14521931e-01 4.95342139e-02 28 -5.90616834e-01 6.37993021e-01 -1.08109327e-01 | -5.90616834e-01 6.37993021e-01 -1.08109327e-01 29 7.38561378e-01 -6.62201054e-01 1.14839959e-01 | 7.38561378e-01 -6.62201054e-01 1.14839959e-01 30 -2.52055295e-01 1.38729964e-01 -5.62648460e-02 | -2.52055295e-01 1.38729964e-01 -5.62648460e-02 31 1.04110751e-01 -1.14521931e-01 4.95342139e-02 | 1.04110751e-01 -1.14521931e-01 4.95342139e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-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)) = 0.3106327069538219 2^p V(r_1,...,r_N) = 0.3106327069538223 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 2.66012201e-02 -2.17053071e-02 -1.54081631e-01 | 2.66012201e-02 -2.17053071e-02 -1.54081631e-01 1 -1.61363384e-01 7.12671251e-03 9.01421297e-03 | -1.61363384e-01 7.12671251e-03 9.01421297e-03 2 -4.78839993e-02 -1.89003129e-02 8.00952636e-02 | -4.78839993e-02 -1.89003129e-02 8.00952636e-02 3 1.82646163e-01 3.34789075e-02 6.49721542e-02 | 1.82646163e-01 3.34789075e-02 6.49721542e-02 4 2.66012201e-02 -2.17053071e-02 -1.54081631e-01 | 2.66012201e-02 -2.17053071e-02 -1.54081631e-01 5 -1.61363384e-01 7.12671251e-03 9.01421297e-03 | -1.61363384e-01 7.12671251e-03 9.01421297e-03 6 -4.78839993e-02 -1.89003129e-02 8.00952636e-02 | -4.78839993e-02 -1.89003129e-02 8.00952636e-02 7 1.82646163e-01 3.34789075e-02 6.49721542e-02 | 1.82646163e-01 3.34789075e-02 6.49721542e-02 8 2.66012201e-02 -2.17053071e-02 -1.54081631e-01 | 2.66012201e-02 -2.17053071e-02 -1.54081631e-01 9 -1.61363384e-01 7.12671251e-03 9.01421297e-03 | -1.61363384e-01 7.12671251e-03 9.01421297e-03 10 -4.78839993e-02 -1.89003129e-02 8.00952636e-02 | -4.78839993e-02 -1.89003129e-02 8.00952636e-02 11 1.82646163e-01 3.34789075e-02 6.49721542e-02 | 1.82646163e-01 3.34789075e-02 6.49721542e-02 12 2.66012201e-02 -2.17053071e-02 -1.54081631e-01 | 2.66012201e-02 -2.17053071e-02 -1.54081631e-01 13 -1.61363384e-01 7.12671251e-03 9.01421297e-03 | -1.61363384e-01 7.12671251e-03 9.01421297e-03 14 -4.78839993e-02 -1.89003129e-02 8.00952636e-02 | -4.78839993e-02 -1.89003129e-02 8.00952636e-02 15 1.82646163e-01 3.34789075e-02 6.49721542e-02 | 1.82646163e-01 3.34789075e-02 6.49721542e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-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)) = 0.2261875026069408 2^p V(r_1,...,r_N) = 0.22618750260694087 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 1.28644955e-01 -1.16089620e-01 5.77974466e-02 | 1.28644955e-01 -1.16089620e-01 5.77974466e-02 1 -1.48404516e-01 1.40150830e-01 -1.43930890e-02 | -1.48404516e-01 1.40150830e-01 -1.43930890e-02 2 -8.91985075e-02 -1.55642459e-01 -7.66443971e-02 | -8.91985075e-02 -1.55642459e-01 -7.66443971e-02 3 1.08958069e-01 1.31581250e-01 3.32400395e-02 | 1.08958069e-01 1.31581250e-01 3.32400395e-02 4 1.28644955e-01 -1.16089620e-01 5.77974466e-02 | 1.28644955e-01 -1.16089620e-01 5.77974466e-02 5 -1.48404516e-01 1.40150830e-01 -1.43930890e-02 | -1.48404516e-01 1.40150830e-01 -1.43930890e-02 6 -8.91985075e-02 -1.55642459e-01 -7.66443971e-02 | -8.91985075e-02 -1.55642459e-01 -7.66443971e-02 7 1.08958069e-01 1.31581250e-01 3.32400395e-02 | 1.08958069e-01 1.31581250e-01 3.32400395e-02 8 1.28644955e-01 -1.16089620e-01 5.77974466e-02 | 1.28644955e-01 -1.16089620e-01 5.77974466e-02 9 -1.48404516e-01 1.40150830e-01 -1.43930890e-02 | -1.48404516e-01 1.40150830e-01 -1.43930890e-02 10 -8.91985075e-02 -1.55642459e-01 -7.66443971e-02 | -8.91985075e-02 -1.55642459e-01 -7.66443971e-02 11 1.08958069e-01 1.31581250e-01 3.32400395e-02 | 1.08958069e-01 1.31581250e-01 3.32400395e-02 12 1.28644955e-01 -1.16089620e-01 5.77974466e-02 | 1.28644955e-01 -1.16089620e-01 5.77974466e-02 13 -1.48404516e-01 1.40150830e-01 -1.43930890e-02 | -1.48404516e-01 1.40150830e-01 -1.43930890e-02 14 -8.91985075e-02 -1.55642459e-01 -7.66443971e-02 | -8.91985075e-02 -1.55642459e-01 -7.66443971e-02 15 1.08958069e-01 1.31581250e-01 3.32400395e-02 | 1.08958069e-01 1.31581250e-01 3.32400395e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-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)) = -0.27059735085398984 2^p V(r_1,...,r_N) = -0.2705973508539915 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 1.34111835e+00 -9.09078675e-02 1.10755607e+00 | 1.34111835e+00 -9.09078675e-02 1.10755607e+00 1 -1.14367455e+00 -6.67287855e-02 9.37215316e-01 | -1.14367455e+00 -6.67287855e-02 9.37215316e-01 2 -1.35168970e+00 1.81735735e-01 -1.20359893e+00 | -1.35168970e+00 1.81735735e-01 -1.20359893e+00 3 1.15424589e+00 -2.40990815e-02 -8.41172450e-01 | 1.15424589e+00 -2.40990815e-02 -8.41172450e-01 4 1.34111835e+00 -9.09078675e-02 1.10755607e+00 | 1.34111835e+00 -9.09078675e-02 1.10755607e+00 5 -1.14367455e+00 -6.67287855e-02 9.37215316e-01 | -1.14367455e+00 -6.67287855e-02 9.37215316e-01 6 -1.35168970e+00 1.81735735e-01 -1.20359893e+00 | -1.35168970e+00 1.81735735e-01 -1.20359893e+00 7 1.15424589e+00 -2.40990815e-02 -8.41172450e-01 | 1.15424589e+00 -2.40990815e-02 -8.41172450e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = -0.6077790117342222 2^p V(r_1,...,r_N) = -0.607779011734224 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 1.37733529e+00 -9.47486666e-01 -6.32877538e-01 | 1.37733529e+00 -9.47486666e-01 -6.32877538e-01 1 -1.35153698e+00 1.28475957e+00 -7.27480858e-01 | -1.35153698e+00 1.28475957e+00 -7.27480858e-01 2 -4.29297150e-01 -3.90948316e-01 7.41920082e-01 | -4.29297150e-01 -3.90948316e-01 7.41920082e-01 3 4.03498841e-01 5.36754154e-02 6.18438314e-01 | 4.03498841e-01 5.36754154e-02 6.18438314e-01 4 1.37733529e+00 -9.47486666e-01 -6.32877538e-01 | 1.37733529e+00 -9.47486666e-01 -6.32877538e-01 5 -1.35153698e+00 1.28475957e+00 -7.27480858e-01 | -1.35153698e+00 1.28475957e+00 -7.27480858e-01 6 -4.29297150e-01 -3.90948316e-01 7.41920082e-01 | -4.29297150e-01 -3.90948316e-01 7.41920082e-01 7 4.03498841e-01 5.36754154e-02 6.18438314e-01 | 4.03498841e-01 5.36754154e-02 6.18438314e-01 8 1.37733529e+00 -9.47486666e-01 -6.32877538e-01 | 1.37733529e+00 -9.47486666e-01 -6.32877538e-01 9 -1.35153698e+00 1.28475957e+00 -7.27480858e-01 | -1.35153698e+00 1.28475957e+00 -7.27480858e-01 10 -4.29297150e-01 -3.90948316e-01 7.41920082e-01 | -4.29297150e-01 -3.90948316e-01 7.41920082e-01 11 4.03498841e-01 5.36754154e-02 6.18438314e-01 | 4.03498841e-01 5.36754154e-02 6.18438314e-01 12 1.37733529e+00 -9.47486666e-01 -6.32877538e-01 | 1.37733529e+00 -9.47486666e-01 -6.32877538e-01 13 -1.35153698e+00 1.28475957e+00 -7.27480858e-01 | -1.35153698e+00 1.28475957e+00 -7.27480858e-01 14 -4.29297150e-01 -3.90948316e-01 7.41920082e-01 | -4.29297150e-01 -3.90948316e-01 7.41920082e-01 15 4.03498841e-01 5.36754154e-02 6.18438314e-01 | 4.03498841e-01 5.36754154e-02 6.18438314e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = -0.4793607125807136 2^p V(r_1,...,r_N) = -0.4793607125807133 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 9.05911823e-01 6.05154653e-01 8.38430672e-01 | 9.05911823e-01 6.05154653e-01 8.38430672e-01 1 -1.92833033e+00 -3.33722942e-01 1.41181791e+00 | -1.92833033e+00 -3.33722942e-01 1.41181791e+00 2 -5.05650054e-01 2.62816176e-01 -6.76203632e-01 | -5.05650054e-01 2.62816176e-01 -6.76203632e-01 3 1.52806856e+00 -5.34247886e-01 -1.57404495e+00 | 1.52806856e+00 -5.34247886e-01 -1.57404495e+00 4 9.05911823e-01 6.05154653e-01 8.38430672e-01 | 9.05911823e-01 6.05154653e-01 8.38430672e-01 5 -1.92833033e+00 -3.33722942e-01 1.41181791e+00 | -1.92833033e+00 -3.33722942e-01 1.41181791e+00 6 -5.05650054e-01 2.62816176e-01 -6.76203632e-01 | -5.05650054e-01 2.62816176e-01 -6.76203632e-01 7 1.52806856e+00 -5.34247886e-01 -1.57404495e+00 | 1.52806856e+00 -5.34247886e-01 -1.57404495e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-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)) = -1.1785989190290007 2^p V(r_1,...,r_N) = -1.178598919028999 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 8.22841661e-03 -1.22023320e+00 1.73147000e-01 | 8.22841661e-03 -1.22023320e+00 1.73147000e-01 1 -2.41276030e-01 1.13989112e+00 -3.11184068e-01 | -2.41276030e-01 1.13989112e+00 -3.11184068e-01 2 -3.25396321e-01 -8.94646626e-01 4.63316474e-02 | -3.25396321e-01 -8.94646626e-01 4.63316474e-02 3 5.58443934e-01 9.74988703e-01 9.17054211e-02 | 5.58443934e-01 9.74988703e-01 9.17054211e-02 4 8.22841661e-03 -1.22023320e+00 1.73147000e-01 | 8.22841661e-03 -1.22023320e+00 1.73147000e-01 5 -2.41276030e-01 1.13989112e+00 -3.11184068e-01 | -2.41276030e-01 1.13989112e+00 -3.11184068e-01 6 -3.25396321e-01 -8.94646626e-01 4.63316474e-02 | -3.25396321e-01 -8.94646626e-01 4.63316474e-02 7 5.58443934e-01 9.74988703e-01 9.17054211e-02 | 5.58443934e-01 9.74988703e-01 9.17054211e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ 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)) = 56.33556761448104 2^p V(r_1,...,r_N) = 56.335567614486784 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 -1.25231890e+00 5.48769936e-01 -1.35725959e+00 | -1.25231890e+00 5.48769936e-01 -1.35725959e+00 1 2.06972198e-01 4.05072055e+00 9.55602228e-01 | 2.06972198e-01 4.05072055e+00 9.55602228e-01 2 -3.09257418e-01 -2.71748483e-01 -6.14984981e-01 | -3.09257418e-01 -2.71748483e-01 -6.14984981e-01 3 1.35460412e+00 -4.32774200e+00 1.01664234e+00 | 1.35460412e+00 -4.32774200e+00 1.01664234e+00 4 -1.25231890e+00 5.48769936e-01 -1.35725959e+00 | -1.25231890e+00 5.48769936e-01 -1.35725959e+00 5 2.06972198e-01 4.05072055e+00 9.55602228e-01 | 2.06972198e-01 4.05072055e+00 9.55602228e-01 6 -3.09257418e-01 -2.71748483e-01 -6.14984981e-01 | -3.09257418e-01 -2.71748483e-01 -6.14984981e-01 7 1.35460412e+00 -4.32774200e+00 1.01664234e+00 | 1.35460412e+00 -4.32774200e+00 1.01664234e+00 8 -1.25231890e+00 5.48769936e-01 -1.35725959e+00 | -1.25231890e+00 5.48769936e-01 -1.35725959e+00 9 2.06972198e-01 4.05072055e+00 9.55602228e-01 | 2.06972198e-01 4.05072055e+00 9.55602228e-01 10 -3.09257418e-01 -2.71748483e-01 -6.14984981e-01 | -3.09257418e-01 -2.71748483e-01 -6.14984981e-01 11 1.35460412e+00 -4.32774200e+00 1.01664234e+00 | 1.35460412e+00 -4.32774200e+00 1.01664234e+00 12 -1.25231890e+00 5.48769936e-01 -1.35725959e+00 | -1.25231890e+00 5.48769936e-01 -1.35725959e+00 13 2.06972198e-01 4.05072055e+00 9.55602228e-01 | 2.06972198e-01 4.05072055e+00 9.55602228e-01 14 -3.09257418e-01 -2.71748483e-01 -6.14984981e-01 | -3.09257418e-01 -2.71748483e-01 -6.14984981e-01 15 1.35460412e+00 -4.32774200e+00 1.01664234e+00 | 1.35460412e+00 -4.32774200e+00 1.01664234e+00 16 -1.25231890e+00 5.48769936e-01 -1.35725959e+00 | -1.25231890e+00 5.48769936e-01 -1.35725959e+00 17 2.06972198e-01 4.05072055e+00 9.55602228e-01 | 2.06972198e-01 4.05072055e+00 9.55602228e-01 18 -3.09257418e-01 -2.71748483e-01 -6.14984981e-01 | -3.09257418e-01 -2.71748483e-01 -6.14984981e-01 19 1.35460412e+00 -4.32774200e+00 1.01664234e+00 | 1.35460412e+00 -4.32774200e+00 1.01664234e+00 20 -1.25231890e+00 5.48769936e-01 -1.35725959e+00 | -1.25231890e+00 5.48769936e-01 -1.35725959e+00 21 2.06972198e-01 4.05072055e+00 9.55602228e-01 | 2.06972198e-01 4.05072055e+00 9.55602228e-01 22 -3.09257418e-01 -2.71748483e-01 -6.14984981e-01 | -3.09257418e-01 -2.71748483e-01 -6.14984981e-01 23 1.35460412e+00 -4.32774200e+00 1.01664234e+00 | 1.35460412e+00 -4.32774200e+00 1.01664234e+00 24 -1.25231890e+00 5.48769936e-01 -1.35725959e+00 | -1.25231890e+00 5.48769936e-01 -1.35725959e+00 25 2.06972198e-01 4.05072055e+00 9.55602228e-01 | 2.06972198e-01 4.05072055e+00 9.55602228e-01 26 -3.09257418e-01 -2.71748483e-01 -6.14984981e-01 | -3.09257418e-01 -2.71748483e-01 -6.14984981e-01 27 1.35460412e+00 -4.32774200e+00 1.01664234e+00 | 1.35460412e+00 -4.32774200e+00 1.01664234e+00 28 -1.25231890e+00 5.48769936e-01 -1.35725959e+00 | -1.25231890e+00 5.48769936e-01 -1.35725959e+00 29 2.06972198e-01 4.05072055e+00 9.55602228e-01 | 2.06972198e-01 4.05072055e+00 9.55602228e-01 30 -3.09257418e-01 -2.71748483e-01 -6.14984981e-01 | -3.09257418e-01 -2.71748483e-01 -6.14984981e-01 31 1.35460412e+00 -4.32774200e+00 1.01664234e+00 | 1.35460412e+00 -4.32774200e+00 1.01664234e+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)) = 21.998106505618296 2^p V(r_1,...,r_N) = 21.998106505618402 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 -3.97183649e+00 -4.18888728e+00 -5.46413156e+00 | -3.97183649e+00 -4.18888728e+00 -5.46413156e+00 1 1.71199446e+00 5.97348607e+00 -6.44667137e+00 | 1.71199446e+00 5.97348607e+00 -6.44667137e+00 2 2.49959136e+00 -4.22957145e+00 5.80991366e+00 | 2.49959136e+00 -4.22957145e+00 5.80991366e+00 3 -2.39749328e-01 2.44497266e+00 6.10088927e+00 | -2.39749328e-01 2.44497266e+00 6.10088927e+00 4 -3.97183649e+00 -4.18888728e+00 -5.46413156e+00 | -3.97183649e+00 -4.18888728e+00 -5.46413156e+00 5 1.71199446e+00 5.97348607e+00 -6.44667137e+00 | 1.71199446e+00 5.97348607e+00 -6.44667137e+00 6 2.49959136e+00 -4.22957145e+00 5.80991366e+00 | 2.49959136e+00 -4.22957145e+00 5.80991366e+00 7 -2.39749328e-01 2.44497266e+00 6.10088927e+00 | -2.39749328e-01 2.44497266e+00 6.10088927e+00 8 -3.97183649e+00 -4.18888728e+00 -5.46413156e+00 | -3.97183649e+00 -4.18888728e+00 -5.46413156e+00 9 1.71199446e+00 5.97348607e+00 -6.44667137e+00 | 1.71199446e+00 5.97348607e+00 -6.44667137e+00 10 2.49959136e+00 -4.22957145e+00 5.80991366e+00 | 2.49959136e+00 -4.22957145e+00 5.80991366e+00 11 -2.39749328e-01 2.44497266e+00 6.10088927e+00 | -2.39749328e-01 2.44497266e+00 6.10088927e+00 12 -3.97183649e+00 -4.18888728e+00 -5.46413156e+00 | -3.97183649e+00 -4.18888728e+00 -5.46413156e+00 13 1.71199446e+00 5.97348607e+00 -6.44667137e+00 | 1.71199446e+00 5.97348607e+00 -6.44667137e+00 14 2.49959136e+00 -4.22957145e+00 5.80991366e+00 | 2.49959136e+00 -4.22957145e+00 5.80991366e+00 15 -2.39749328e-01 2.44497266e+00 6.10088927e+00 | -2.39749328e-01 2.44497266e+00 6.10088927e+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)) = 14.087124150252126 2^p V(r_1,...,r_N) = 14.087124150252286 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 1.83403106e+00 9.07283816e-01 3.43053191e+00 | 1.83403106e+00 9.07283816e-01 3.43053191e+00 1 -7.31373104e-01 -6.46615096e-01 -3.55160938e+00 | -7.31373104e-01 -6.46615096e-01 -3.55160938e+00 2 -2.92398329e-01 -3.62492974e-01 -8.65651766e-01 | -2.92398329e-01 -3.62492974e-01 -8.65651766e-01 3 -8.10259626e-01 1.01824254e-01 9.86729236e-01 | -8.10259626e-01 1.01824254e-01 9.86729236e-01 4 1.83403106e+00 9.07283816e-01 3.43053191e+00 | 1.83403106e+00 9.07283816e-01 3.43053191e+00 5 -7.31373104e-01 -6.46615096e-01 -3.55160938e+00 | -7.31373104e-01 -6.46615096e-01 -3.55160938e+00 6 -2.92398329e-01 -3.62492974e-01 -8.65651766e-01 | -2.92398329e-01 -3.62492974e-01 -8.65651766e-01 7 -8.10259626e-01 1.01824254e-01 9.86729236e-01 | -8.10259626e-01 1.01824254e-01 9.86729236e-01 8 1.83403106e+00 9.07283816e-01 3.43053191e+00 | 1.83403106e+00 9.07283816e-01 3.43053191e+00 9 -7.31373104e-01 -6.46615096e-01 -3.55160938e+00 | -7.31373104e-01 -6.46615096e-01 -3.55160938e+00 10 -2.92398329e-01 -3.62492974e-01 -8.65651766e-01 | -2.92398329e-01 -3.62492974e-01 -8.65651766e-01 11 -8.10259626e-01 1.01824254e-01 9.86729236e-01 | -8.10259626e-01 1.01824254e-01 9.86729236e-01 12 1.83403106e+00 9.07283816e-01 3.43053191e+00 | 1.83403106e+00 9.07283816e-01 3.43053191e+00 13 -7.31373104e-01 -6.46615096e-01 -3.55160938e+00 | -7.31373104e-01 -6.46615096e-01 -3.55160938e+00 14 -2.92398329e-01 -3.62492974e-01 -8.65651766e-01 | -2.92398329e-01 -3.62492974e-01 -8.65651766e-01 15 -8.10259626e-01 1.01824254e-01 9.86729236e-01 | -8.10259626e-01 1.01824254e-01 9.86729236e-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)) = 4.091733024047068 2^p V(r_1,...,r_N) = 4.091733024047034 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 2.88352105e+00 -6.34548579e+00 1.40651817e+00 | 2.88352105e+00 -6.34548579e+00 1.40651817e+00 1 3.56544047e+00 7.01748678e+00 -3.67852888e+00 | 3.56544047e+00 7.01748678e+00 -3.67852888e+00 2 -2.85291933e+00 -5.62977148e+00 -1.11852747e+00 | -2.85291933e+00 -5.62977148e+00 -1.11852747e+00 3 -3.59604219e+00 4.95777049e+00 3.39053818e+00 | -3.59604219e+00 4.95777049e+00 3.39053818e+00 4 2.88352105e+00 -6.34548579e+00 1.40651817e+00 | 2.88352105e+00 -6.34548579e+00 1.40651817e+00 5 3.56544047e+00 7.01748678e+00 -3.67852888e+00 | 3.56544047e+00 7.01748678e+00 -3.67852888e+00 6 -2.85291933e+00 -5.62977148e+00 -1.11852747e+00 | -2.85291933e+00 -5.62977148e+00 -1.11852747e+00 7 -3.59604219e+00 4.95777049e+00 3.39053818e+00 | -3.59604219e+00 4.95777049e+00 3.39053818e+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)) = 19.3103364289299 2^p V(r_1,...,r_N) = 19.310336428929634 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 -1.12065650e+00 2.03708606e+00 -2.20867192e+00 | -1.12065650e+00 2.03708606e+00 -2.20867192e+00 1 1.31137233e+00 -1.64038621e+00 -8.43605011e-01 | 1.31137233e+00 -1.64038621e+00 -8.43605011e-01 2 7.34256463e-01 1.20424130e+00 2.43962157e+00 | 7.34256463e-01 1.20424130e+00 2.43962157e+00 3 -9.24972292e-01 -1.60094115e+00 6.12655357e-01 | -9.24972292e-01 -1.60094115e+00 6.12655357e-01 4 -1.12065650e+00 2.03708606e+00 -2.20867192e+00 | -1.12065650e+00 2.03708606e+00 -2.20867192e+00 5 1.31137233e+00 -1.64038621e+00 -8.43605011e-01 | 1.31137233e+00 -1.64038621e+00 -8.43605011e-01 6 7.34256463e-01 1.20424130e+00 2.43962157e+00 | 7.34256463e-01 1.20424130e+00 2.43962157e+00 7 -9.24972292e-01 -1.60094115e+00 6.12655357e-01 | -9.24972292e-01 -1.60094115e+00 6.12655357e-01 8 -1.12065650e+00 2.03708606e+00 -2.20867192e+00 | -1.12065650e+00 2.03708606e+00 -2.20867192e+00 9 1.31137233e+00 -1.64038621e+00 -8.43605011e-01 | 1.31137233e+00 -1.64038621e+00 -8.43605011e-01 10 7.34256463e-01 1.20424130e+00 2.43962157e+00 | 7.34256463e-01 1.20424130e+00 2.43962157e+00 11 -9.24972292e-01 -1.60094115e+00 6.12655357e-01 | -9.24972292e-01 -1.60094115e+00 6.12655357e-01 12 -1.12065650e+00 2.03708606e+00 -2.20867192e+00 | -1.12065650e+00 2.03708606e+00 -2.20867192e+00 13 1.31137233e+00 -1.64038621e+00 -8.43605011e-01 | 1.31137233e+00 -1.64038621e+00 -8.43605011e-01 14 7.34256463e-01 1.20424130e+00 2.43962157e+00 | 7.34256463e-01 1.20424130e+00 2.43962157e+00 15 -9.24972292e-01 -1.60094115e+00 6.12655357e-01 | -9.24972292e-01 -1.60094115e+00 6.12655357e-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)) = 2.656435788843744 2^p V(r_1,...,r_N) = 2.6564357888437056 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 5.44580193e-01 2.14847967e+00 2.55865271e-01 | 5.44580193e-01 2.14847967e+00 2.55865271e-01 1 9.10962585e-02 9.07191124e-01 -1.15150449e+00 | 9.10962585e-02 9.07191124e-01 -1.15150449e+00 2 -5.99045244e-01 -2.03623953e+00 4.70650894e-01 | -5.99045244e-01 -2.03623953e+00 4.70650894e-01 3 -3.66312069e-02 -1.01943127e+00 4.24988321e-01 | -3.66312069e-02 -1.01943127e+00 4.24988321e-01 4 5.44580193e-01 2.14847967e+00 2.55865271e-01 | 5.44580193e-01 2.14847967e+00 2.55865271e-01 5 9.10962585e-02 9.07191124e-01 -1.15150449e+00 | 9.10962585e-02 9.07191124e-01 -1.15150449e+00 6 -5.99045244e-01 -2.03623953e+00 4.70650894e-01 | -5.99045244e-01 -2.03623953e+00 4.70650894e-01 7 -3.66312069e-02 -1.01943127e+00 4.24988321e-01 | -3.66312069e-02 -1.01943127e+00 4.24988321e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 3.554153225779768 2^p V(r_1,...,r_N) = 3.554153225779784 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 -3.47964772e-01 -3.81638748e-01 2.41065818e+00 | -3.47964772e-01 -3.81638748e-01 2.41065818e+00 1 1.43261178e+00 1.49712264e+00 1.17843399e+00 | 1.43261178e+00 1.49712264e+00 1.17843399e+00 2 6.77986808e-01 -1.90602144e+00 -1.22450267e+00 | 6.77986808e-01 -1.90602144e+00 -1.22450267e+00 3 -1.76263381e+00 7.90537551e-01 -2.36458950e+00 | -1.76263381e+00 7.90537551e-01 -2.36458950e+00 4 -3.47964772e-01 -3.81638748e-01 2.41065818e+00 | -3.47964772e-01 -3.81638748e-01 2.41065818e+00 5 1.43261178e+00 1.49712264e+00 1.17843399e+00 | 1.43261178e+00 1.49712264e+00 1.17843399e+00 6 6.77986808e-01 -1.90602144e+00 -1.22450267e+00 | 6.77986808e-01 -1.90602144e+00 -1.22450267e+00 7 -1.76263381e+00 7.90537551e-01 -2.36458950e+00 | -1.76263381e+00 7.90537551e-01 -2.36458950e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTT (Configuration in file "config-Zn-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)) = 240.2860896624248 2^p V(r_1,...,r_N) = 240.28608966242388 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 9.50854574e+00 1.67549245e+01 -2.01078553e+01 | 9.50854574e+00 1.67549245e+01 -2.01078553e+01 1 -1.04949593e+01 -1.35365760e+01 -1.34092115e+00 | -1.04949593e+01 -1.35365760e+01 -1.34092115e+00 2 -1.41332771e+01 1.78678696e+01 6.22877813e+00 | -1.41332771e+01 1.78678696e+01 6.22877813e+00 3 1.51196907e+01 -2.10862180e+01 1.52199983e+01 | 1.51196907e+01 -2.10862180e+01 1.52199983e+01 4 9.50854574e+00 1.67549245e+01 -2.01078553e+01 | 9.50854574e+00 1.67549245e+01 -2.01078553e+01 5 -1.04949593e+01 -1.35365760e+01 -1.34092115e+00 | -1.04949593e+01 -1.35365760e+01 -1.34092115e+00 6 -1.41332771e+01 1.78678696e+01 6.22877813e+00 | -1.41332771e+01 1.78678696e+01 6.22877813e+00 7 1.51196907e+01 -2.10862180e+01 1.52199983e+01 | 1.51196907e+01 -2.10862180e+01 1.52199983e+01 8 9.50854574e+00 1.67549245e+01 -2.01078553e+01 | 9.50854574e+00 1.67549245e+01 -2.01078553e+01 9 -1.04949593e+01 -1.35365760e+01 -1.34092115e+00 | -1.04949593e+01 -1.35365760e+01 -1.34092115e+00 10 -1.41332771e+01 1.78678696e+01 6.22877813e+00 | -1.41332771e+01 1.78678696e+01 6.22877813e+00 11 1.51196907e+01 -2.10862180e+01 1.52199983e+01 | 1.51196907e+01 -2.10862180e+01 1.52199983e+01 12 9.50854574e+00 1.67549245e+01 -2.01078553e+01 | 9.50854574e+00 1.67549245e+01 -2.01078553e+01 13 -1.04949593e+01 -1.35365760e+01 -1.34092115e+00 | -1.04949593e+01 -1.35365760e+01 -1.34092115e+00 14 -1.41332771e+01 1.78678696e+01 6.22877813e+00 | -1.41332771e+01 1.78678696e+01 6.22877813e+00 15 1.51196907e+01 -2.10862180e+01 1.52199983e+01 | 1.51196907e+01 -2.10862180e+01 1.52199983e+01 16 9.50854574e+00 1.67549245e+01 -2.01078553e+01 | 9.50854574e+00 1.67549245e+01 -2.01078553e+01 17 -1.04949593e+01 -1.35365760e+01 -1.34092115e+00 | -1.04949593e+01 -1.35365760e+01 -1.34092115e+00 18 -1.41332771e+01 1.78678696e+01 6.22877813e+00 | -1.41332771e+01 1.78678696e+01 6.22877813e+00 19 1.51196907e+01 -2.10862180e+01 1.52199983e+01 | 1.51196907e+01 -2.10862180e+01 1.52199983e+01 20 9.50854574e+00 1.67549245e+01 -2.01078553e+01 | 9.50854574e+00 1.67549245e+01 -2.01078553e+01 21 -1.04949593e+01 -1.35365760e+01 -1.34092115e+00 | -1.04949593e+01 -1.35365760e+01 -1.34092115e+00 22 -1.41332771e+01 1.78678696e+01 6.22877813e+00 | -1.41332771e+01 1.78678696e+01 6.22877813e+00 23 1.51196907e+01 -2.10862180e+01 1.52199983e+01 | 1.51196907e+01 -2.10862180e+01 1.52199983e+01 24 9.50854574e+00 1.67549245e+01 -2.01078553e+01 | 9.50854574e+00 1.67549245e+01 -2.01078553e+01 25 -1.04949593e+01 -1.35365760e+01 -1.34092115e+00 | -1.04949593e+01 -1.35365760e+01 -1.34092115e+00 26 -1.41332771e+01 1.78678696e+01 6.22877813e+00 | -1.41332771e+01 1.78678696e+01 6.22877813e+00 27 1.51196907e+01 -2.10862180e+01 1.52199983e+01 | 1.51196907e+01 -2.10862180e+01 1.52199983e+01 28 9.50854574e+00 1.67549245e+01 -2.01078553e+01 | 9.50854574e+00 1.67549245e+01 -2.01078553e+01 29 -1.04949593e+01 -1.35365760e+01 -1.34092115e+00 | -1.04949593e+01 -1.35365760e+01 -1.34092115e+00 30 -1.41332771e+01 1.78678696e+01 6.22877813e+00 | -1.41332771e+01 1.78678696e+01 6.22877813e+00 31 1.51196907e+01 -2.10862180e+01 1.52199983e+01 | 1.51196907e+01 -2.10862180e+01 1.52199983e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTF (Configuration in file "config-Zn-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)) = 112.82795716956686 2^p V(r_1,...,r_N) = 112.8279571695668 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 -9.82252288e+00 -2.18546329e+01 -1.99068130e+01 | -9.82252288e+00 -2.18546329e+01 -1.99068130e+01 1 8.11420212e+00 3.24820629e+01 -2.95676079e+01 | 8.11420212e+00 3.24820629e+01 -2.95676079e+01 2 -6.42279254e+00 -2.53902067e+01 3.14141217e+01 | -6.42279254e+00 -2.53902067e+01 3.14141217e+01 3 8.13111331e+00 1.47627767e+01 1.80602992e+01 | 8.13111331e+00 1.47627767e+01 1.80602992e+01 4 -9.82252288e+00 -2.18546329e+01 -1.99068130e+01 | -9.82252288e+00 -2.18546329e+01 -1.99068130e+01 5 8.11420212e+00 3.24820629e+01 -2.95676079e+01 | 8.11420212e+00 3.24820629e+01 -2.95676079e+01 6 -6.42279254e+00 -2.53902067e+01 3.14141217e+01 | -6.42279254e+00 -2.53902067e+01 3.14141217e+01 7 8.13111331e+00 1.47627767e+01 1.80602992e+01 | 8.13111331e+00 1.47627767e+01 1.80602992e+01 8 -9.82252288e+00 -2.18546329e+01 -1.99068130e+01 | -9.82252288e+00 -2.18546329e+01 -1.99068130e+01 9 8.11420212e+00 3.24820629e+01 -2.95676079e+01 | 8.11420212e+00 3.24820629e+01 -2.95676079e+01 10 -6.42279254e+00 -2.53902067e+01 3.14141217e+01 | -6.42279254e+00 -2.53902067e+01 3.14141217e+01 11 8.13111331e+00 1.47627767e+01 1.80602992e+01 | 8.13111331e+00 1.47627767e+01 1.80602992e+01 12 -9.82252288e+00 -2.18546329e+01 -1.99068130e+01 | -9.82252288e+00 -2.18546329e+01 -1.99068130e+01 13 8.11420212e+00 3.24820629e+01 -2.95676079e+01 | 8.11420212e+00 3.24820629e+01 -2.95676079e+01 14 -6.42279254e+00 -2.53902067e+01 3.14141217e+01 | -6.42279254e+00 -2.53902067e+01 3.14141217e+01 15 8.13111331e+00 1.47627767e+01 1.80602992e+01 | 8.13111331e+00 1.47627767e+01 1.80602992e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFT (Configuration in file "config-Zn-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)) = 186.71227603278825 2^p V(r_1,...,r_N) = 186.71227603278803 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 4.30520771e+01 -5.08329231e+01 6.67244330e+00 | 4.30520771e+01 -5.08329231e+01 6.67244330e+00 1 -5.11848670e+01 4.26131890e+01 2.04693429e+01 | -5.11848670e+01 4.26131890e+01 2.04693429e+01 2 -2.42322391e+01 -2.76243557e+01 5.73778261e+00 | -2.42322391e+01 -2.76243557e+01 5.73778261e+00 3 3.23650290e+01 3.58440899e+01 -3.28795688e+01 | 3.23650290e+01 3.58440899e+01 -3.28795688e+01 4 4.30520771e+01 -5.08329231e+01 6.67244330e+00 | 4.30520771e+01 -5.08329231e+01 6.67244330e+00 5 -5.11848670e+01 4.26131890e+01 2.04693429e+01 | -5.11848670e+01 4.26131890e+01 2.04693429e+01 6 -2.42322391e+01 -2.76243557e+01 5.73778261e+00 | -2.42322391e+01 -2.76243557e+01 5.73778261e+00 7 3.23650290e+01 3.58440899e+01 -3.28795688e+01 | 3.23650290e+01 3.58440899e+01 -3.28795688e+01 8 4.30520771e+01 -5.08329231e+01 6.67244330e+00 | 4.30520771e+01 -5.08329231e+01 6.67244330e+00 9 -5.11848670e+01 4.26131890e+01 2.04693429e+01 | -5.11848670e+01 4.26131890e+01 2.04693429e+01 10 -2.42322391e+01 -2.76243557e+01 5.73778261e+00 | -2.42322391e+01 -2.76243557e+01 5.73778261e+00 11 3.23650290e+01 3.58440899e+01 -3.28795688e+01 | 3.23650290e+01 3.58440899e+01 -3.28795688e+01 12 4.30520771e+01 -5.08329231e+01 6.67244330e+00 | 4.30520771e+01 -5.08329231e+01 6.67244330e+00 13 -5.11848670e+01 4.26131890e+01 2.04693429e+01 | -5.11848670e+01 4.26131890e+01 2.04693429e+01 14 -2.42322391e+01 -2.76243557e+01 5.73778261e+00 | -2.42322391e+01 -2.76243557e+01 5.73778261e+00 15 3.23650290e+01 3.58440899e+01 -3.28795688e+01 | 3.23650290e+01 3.58440899e+01 -3.28795688e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFF (Configuration in file "config-Zn-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)) = 17.055971298942527 2^p V(r_1,...,r_N) = 17.055971298942524 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 -1.03175675e-01 -1.17767600e+01 -1.24861171e+01 | -1.03175675e-01 -1.17767600e+01 -1.24861171e+01 1 -1.01763973e+01 9.04963707e+00 -1.60900383e+01 | -1.01763973e+01 9.04963707e+00 -1.60900383e+01 2 1.86729417e+00 -7.78139574e+00 9.76956944e+00 | 1.86729417e+00 -7.78139574e+00 9.76956944e+00 3 8.41227877e+00 1.05085186e+01 1.88065859e+01 | 8.41227877e+00 1.05085186e+01 1.88065859e+01 4 -1.03175675e-01 -1.17767600e+01 -1.24861171e+01 | -1.03175675e-01 -1.17767600e+01 -1.24861171e+01 5 -1.01763973e+01 9.04963707e+00 -1.60900383e+01 | -1.01763973e+01 9.04963707e+00 -1.60900383e+01 6 1.86729417e+00 -7.78139574e+00 9.76956944e+00 | 1.86729417e+00 -7.78139574e+00 9.76956944e+00 7 8.41227877e+00 1.05085186e+01 1.88065859e+01 | 8.41227877e+00 1.05085186e+01 1.88065859e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTT (Configuration in file "config-Zn-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)) = 124.84674888292909 2^p V(r_1,...,r_N) = 124.84674888292922 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 -2.18255540e+01 -1.37713112e+00 7.15572638e+00 | -2.18255540e+01 -1.37713112e+00 7.15572638e+00 1 2.75482072e+01 -1.66054214e+01 3.44482728e+01 | 2.75482072e+01 -1.66054214e+01 3.44482728e+01 2 2.50351196e+01 1.46084317e+01 -2.22877832e+01 | 2.50351196e+01 1.46084317e+01 -2.22877832e+01 3 -3.07577728e+01 3.37412081e+00 -1.93162159e+01 | -3.07577728e+01 3.37412081e+00 -1.93162159e+01 4 -2.18255540e+01 -1.37713112e+00 7.15572638e+00 | -2.18255540e+01 -1.37713112e+00 7.15572638e+00 5 2.75482072e+01 -1.66054214e+01 3.44482728e+01 | 2.75482072e+01 -1.66054214e+01 3.44482728e+01 6 2.50351196e+01 1.46084317e+01 -2.22877832e+01 | 2.50351196e+01 1.46084317e+01 -2.22877832e+01 7 -3.07577728e+01 3.37412081e+00 -1.93162159e+01 | -3.07577728e+01 3.37412081e+00 -1.93162159e+01 8 -2.18255540e+01 -1.37713112e+00 7.15572638e+00 | -2.18255540e+01 -1.37713112e+00 7.15572638e+00 9 2.75482072e+01 -1.66054214e+01 3.44482728e+01 | 2.75482072e+01 -1.66054214e+01 3.44482728e+01 10 2.50351196e+01 1.46084317e+01 -2.22877832e+01 | 2.50351196e+01 1.46084317e+01 -2.22877832e+01 11 -3.07577728e+01 3.37412081e+00 -1.93162159e+01 | -3.07577728e+01 3.37412081e+00 -1.93162159e+01 12 -2.18255540e+01 -1.37713112e+00 7.15572638e+00 | -2.18255540e+01 -1.37713112e+00 7.15572638e+00 13 2.75482072e+01 -1.66054214e+01 3.44482728e+01 | 2.75482072e+01 -1.66054214e+01 3.44482728e+01 14 2.50351196e+01 1.46084317e+01 -2.22877832e+01 | 2.50351196e+01 1.46084317e+01 -2.22877832e+01 15 -3.07577728e+01 3.37412081e+00 -1.93162159e+01 | -3.07577728e+01 3.37412081e+00 -1.93162159e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTF (Configuration in file "config-Zn-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)) = 54.825420001759184 2^p V(r_1,...,r_N) = 54.82542000175923 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 -2.62221019e+01 -1.41419934e+01 -2.09761051e+01 | -2.62221019e+01 -1.41419934e+01 -2.09761051e+01 1 3.51511489e+01 1.12895029e+01 -2.28556074e+01 | 3.51511489e+01 1.12895029e+01 -2.28556074e+01 2 2.38809288e+01 7.99355886e+00 2.08156816e+01 | 2.38809288e+01 7.99355886e+00 2.08156816e+01 3 -3.28099758e+01 -5.14106833e+00 2.30160309e+01 | -3.28099758e+01 -5.14106833e+00 2.30160309e+01 4 -2.62221019e+01 -1.41419934e+01 -2.09761051e+01 | -2.62221019e+01 -1.41419934e+01 -2.09761051e+01 5 3.51511489e+01 1.12895029e+01 -2.28556074e+01 | 3.51511489e+01 1.12895029e+01 -2.28556074e+01 6 2.38809288e+01 7.99355886e+00 2.08156816e+01 | 2.38809288e+01 7.99355886e+00 2.08156816e+01 7 -3.28099758e+01 -5.14106833e+00 2.30160309e+01 | -3.28099758e+01 -5.14106833e+00 2.30160309e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FFT (Configuration in file "config-Zn-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)) = 32.016885503152054 2^p V(r_1,...,r_N) = 32.01688550315205 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 -2.26501171e+01 -1.57621918e+01 1.64128388e+01 | -2.26501171e+01 -1.57621918e+01 1.64128388e+01 1 1.62165616e+01 1.19933981e+01 -1.77362933e+00 | 1.62165616e+01 1.19933981e+01 -1.77362933e+00 2 2.12136204e+01 -1.58992335e+01 -8.87125977e+00 | 2.12136204e+01 -1.58992335e+01 -8.87125977e+00 3 -1.47800649e+01 1.96680273e+01 -5.76794973e+00 | -1.47800649e+01 1.96680273e+01 -5.76794973e+00 4 -2.26501171e+01 -1.57621918e+01 1.64128388e+01 | -2.26501171e+01 -1.57621918e+01 1.64128388e+01 5 1.62165616e+01 1.19933981e+01 -1.77362933e+00 | 1.62165616e+01 1.19933981e+01 -1.77362933e+00 6 2.12136204e+01 -1.58992335e+01 -8.87125977e+00 | 2.12136204e+01 -1.58992335e+01 -8.87125977e+00 7 -1.47800649e+01 1.96680273e+01 -5.76794973e+00 | -1.47800649e+01 1.96680273e+01 -5.76794973e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H O Zn, PBC = TTT (Configuration in file "config-HOZn-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)) = -22.634598182070885 2^p V(r_1,...,r_N) = -21.97903199093287 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 1.96067195e+00 1.09593007e+00 1.05961483e+00 | 1.90730257e+00 1.11882159e+00 1.09527740e+00 ERR 1 3.26496150e+00 1.25913336e+00 1.64866724e+00 | 3.22910389e+00 1.19800497e+00 1.67393451e+00 ERR 2 -1.47668298e+00 8.74413352e-01 1.10306821e+00 | -1.38764728e+00 9.16026453e-01 1.04246709e+00 ERR 3 -3.74895047e+00 -3.22947678e+00 -3.81135028e+00 | -3.74875918e+00 -3.23285301e+00 -3.81167900e+00 ERR 4 1.96067195e+00 1.09593007e+00 1.05961483e+00 | 1.90730257e+00 1.11882159e+00 1.09527740e+00 ERR 5 3.26496150e+00 1.25913336e+00 1.64866724e+00 | 3.22910389e+00 1.19800497e+00 1.67393451e+00 ERR 6 -1.47668298e+00 8.74413352e-01 1.10306821e+00 | -1.38764728e+00 9.16026453e-01 1.04246709e+00 ERR 7 -3.74895047e+00 -3.22947678e+00 -3.81135028e+00 | -3.74875918e+00 -3.23285301e+00 -3.81167900e+00 ERR 8 1.96067195e+00 1.09593007e+00 1.05961483e+00 | 1.90730257e+00 1.11882159e+00 1.09527740e+00 ERR 9 3.26496150e+00 1.25913336e+00 1.64866724e+00 | 3.22910389e+00 1.19800497e+00 1.67393451e+00 ERR 10 -1.47668298e+00 8.74413352e-01 1.10306821e+00 | -1.38764728e+00 9.16026453e-01 1.04246709e+00 ERR 11 -3.74895047e+00 -3.22947678e+00 -3.81135028e+00 | -3.74875918e+00 -3.23285301e+00 -3.81167900e+00 ERR 12 1.96067195e+00 1.09593007e+00 1.05961483e+00 | 1.90730257e+00 1.11882159e+00 1.09527740e+00 ERR 13 3.26496150e+00 1.25913336e+00 1.64866724e+00 | 3.22910389e+00 1.19800497e+00 1.67393451e+00 ERR 14 -1.47668298e+00 8.74413352e-01 1.10306821e+00 | -1.38764728e+00 9.16026453e-01 1.04246709e+00 ERR 15 -3.74895047e+00 -3.22947678e+00 -3.81135028e+00 | -3.74875918e+00 -3.23285301e+00 -3.81167900e+00 ERR 16 1.96067195e+00 1.09593007e+00 1.05961483e+00 | 1.90730257e+00 1.11882159e+00 1.09527740e+00 ERR 17 3.26496150e+00 1.25913336e+00 1.64866724e+00 | 3.22910389e+00 1.19800497e+00 1.67393451e+00 ERR 18 -1.47668298e+00 8.74413352e-01 1.10306821e+00 | -1.38764728e+00 9.16026453e-01 1.04246709e+00 ERR 19 -3.74895047e+00 -3.22947678e+00 -3.81135028e+00 | -3.74875918e+00 -3.23285301e+00 -3.81167900e+00 ERR 20 1.96067195e+00 1.09593007e+00 1.05961483e+00 | 1.90730257e+00 1.11882159e+00 1.09527740e+00 ERR 21 3.26496150e+00 1.25913336e+00 1.64866724e+00 | 3.22910389e+00 1.19800497e+00 1.67393451e+00 ERR 22 -1.47668298e+00 8.74413352e-01 1.10306821e+00 | -1.38764728e+00 9.16026453e-01 1.04246709e+00 ERR 23 -3.74895047e+00 -3.22947678e+00 -3.81135028e+00 | -3.74875918e+00 -3.23285301e+00 -3.81167900e+00 ERR 24 1.96067195e+00 1.09593007e+00 1.05961483e+00 | 1.90730257e+00 1.11882159e+00 1.09527740e+00 ERR 25 3.26496150e+00 1.25913336e+00 1.64866724e+00 | 3.22910389e+00 1.19800497e+00 1.67393451e+00 ERR 26 -1.47668298e+00 8.74413352e-01 1.10306821e+00 | -1.38764728e+00 9.16026453e-01 1.04246709e+00 ERR 27 -3.74895047e+00 -3.22947678e+00 -3.81135028e+00 | -3.74875918e+00 -3.23285301e+00 -3.81167900e+00 ERR 28 1.96067195e+00 1.09593007e+00 1.05961483e+00 | 1.90730257e+00 1.11882159e+00 1.09527740e+00 ERR 29 3.26496150e+00 1.25913336e+00 1.64866724e+00 | 3.22910389e+00 1.19800497e+00 1.67393451e+00 ERR 30 -1.47668298e+00 8.74413352e-01 1.10306821e+00 | -1.38764728e+00 9.16026453e-01 1.04246709e+00 ERR 31 -3.74895047e+00 -3.22947678e+00 -3.81135028e+00 | -3.74875918e+00 -3.23285301e+00 -3.81167900e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H O Zn, PBC = TTF (Configuration in file "config-HOZn-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)) = -24.051671710950256 2^p V(r_1,...,r_N) = -23.92773216108328 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 1.56696757e+00 -7.92085974e-01 -5.54663014e-01 | 1.55528426e+00 -7.85553665e-01 -6.05878384e-01 ERR 1 -1.47038903e+00 1.64652145e+00 -1.34303538e+00 | -1.45916793e+00 1.62059931e+00 -1.39235895e+00 ERR 2 -2.21394412e-01 -8.59161434e-01 -2.77880158e+00 | -2.20517271e-01 -8.39695940e-01 -2.67639833e+00 ERR 3 1.24815876e-01 4.72595757e-03 4.67649997e+00 | 1.24400934e-01 4.65029234e-03 4.67463567e+00 ERR 4 1.56696757e+00 -7.92085974e-01 -5.54663014e-01 | 1.55528426e+00 -7.85553665e-01 -6.05878384e-01 ERR 5 -1.47038903e+00 1.64652145e+00 -1.34303538e+00 | -1.45916793e+00 1.62059931e+00 -1.39235895e+00 ERR 6 -2.21394412e-01 -8.59161434e-01 -2.77880158e+00 | -2.20517271e-01 -8.39695940e-01 -2.67639833e+00 ERR 7 1.24815876e-01 4.72595757e-03 4.67649997e+00 | 1.24400934e-01 4.65029234e-03 4.67463567e+00 ERR 8 1.56696757e+00 -7.92085974e-01 -5.54663014e-01 | 1.55528426e+00 -7.85553665e-01 -6.05878384e-01 ERR 9 -1.47038903e+00 1.64652145e+00 -1.34303538e+00 | -1.45916793e+00 1.62059931e+00 -1.39235895e+00 ERR 10 -2.21394412e-01 -8.59161434e-01 -2.77880158e+00 | -2.20517271e-01 -8.39695940e-01 -2.67639833e+00 ERR 11 1.24815876e-01 4.72595757e-03 4.67649997e+00 | 1.24400934e-01 4.65029234e-03 4.67463567e+00 ERR 12 1.56696757e+00 -7.92085974e-01 -5.54663014e-01 | 1.55528426e+00 -7.85553665e-01 -6.05878384e-01 ERR 13 -1.47038903e+00 1.64652145e+00 -1.34303538e+00 | -1.45916793e+00 1.62059931e+00 -1.39235895e+00 ERR 14 -2.21394412e-01 -8.59161434e-01 -2.77880158e+00 | -2.20517271e-01 -8.39695940e-01 -2.67639833e+00 ERR 15 1.24815876e-01 4.72595757e-03 4.67649997e+00 | 1.24400934e-01 4.65029234e-03 4.67463567e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H O Zn, PBC = TFT (Configuration in file "config-HOZn-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)) = 1.3625892109710551 2^p V(r_1,...,r_N) = 1.5849979670702166 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 5.74542463e+00 -6.50414307e+00 -1.37009189e+00 | 5.69053001e+00 -6.52902437e+00 -1.31339057e+00 ERR 1 -6.49127750e+00 6.19419936e+00 8.17279532e+00 | -6.49151619e+00 6.19227044e+00 8.17339392e+00 ERR 2 -3.79834517e+00 -1.01071516e+00 -3.02902085e+00 | -3.73782292e+00 -1.00077759e+00 -3.08546677e+00 ERR 3 4.54419804e+00 1.32065886e+00 -3.77368258e+00 | 4.53880910e+00 1.33753152e+00 -3.77453657e+00 ERR 4 5.74542463e+00 -6.50414307e+00 -1.37009189e+00 | 5.69053001e+00 -6.52902437e+00 -1.31339057e+00 ERR 5 -6.49127750e+00 6.19419936e+00 8.17279532e+00 | -6.49151619e+00 6.19227044e+00 8.17339392e+00 ERR 6 -3.79834517e+00 -1.01071516e+00 -3.02902085e+00 | -3.73782292e+00 -1.00077759e+00 -3.08546677e+00 ERR 7 4.54419804e+00 1.32065886e+00 -3.77368258e+00 | 4.53880910e+00 1.33753152e+00 -3.77453657e+00 ERR 8 5.74542463e+00 -6.50414307e+00 -1.37009189e+00 | 5.69053001e+00 -6.52902437e+00 -1.31339057e+00 ERR 9 -6.49127750e+00 6.19419936e+00 8.17279532e+00 | -6.49151619e+00 6.19227044e+00 8.17339392e+00 ERR 10 -3.79834517e+00 -1.01071516e+00 -3.02902085e+00 | -3.73782292e+00 -1.00077759e+00 -3.08546677e+00 ERR 11 4.54419804e+00 1.32065886e+00 -3.77368258e+00 | 4.53880910e+00 1.33753152e+00 -3.77453657e+00 ERR 12 5.74542463e+00 -6.50414307e+00 -1.37009189e+00 | 5.69053001e+00 -6.52902437e+00 -1.31339057e+00 ERR 13 -6.49127750e+00 6.19419936e+00 8.17279532e+00 | -6.49151619e+00 6.19227044e+00 8.17339392e+00 ERR 14 -3.79834517e+00 -1.01071516e+00 -3.02902085e+00 | -3.73782292e+00 -1.00077759e+00 -3.08546677e+00 ERR 15 4.54419804e+00 1.32065886e+00 -3.77368258e+00 | 4.53880910e+00 1.33753152e+00 -3.77453657e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H O Zn, PBC = TFF (Configuration in file "config-HOZn-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)) = 2.9925004480466963 2^p V(r_1,...,r_N) = 2.9970654946307227 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 -9.47266665e-03 7.80180315e-01 -1.89758627e+00 | -1.06474963e-02 7.70764285e-01 -1.89802838e+00 ERR 1 -9.62438152e-01 -2.74280234e+00 2.36449553e+00 | -9.59194956e-01 -2.73120111e+00 2.35718906e+00 ERR 2 4.43855259e+00 -5.78049188e+00 4.40300813e-01 | 4.43855152e+00 -5.78047771e+00 4.40284426e-01 ERR 3 -3.46664178e+00 7.74311390e+00 -9.07210070e-01 | -3.46870906e+00 7.74091453e+00 -8.99445101e-01 ERR 4 -9.47266665e-03 7.80180315e-01 -1.89758627e+00 | -1.06474963e-02 7.70764285e-01 -1.89802838e+00 ERR 5 -9.62438152e-01 -2.74280234e+00 2.36449553e+00 | -9.59194956e-01 -2.73120111e+00 2.35718906e+00 ERR 6 4.43855259e+00 -5.78049188e+00 4.40300813e-01 | 4.43855152e+00 -5.78047771e+00 4.40284426e-01 ERR 7 -3.46664178e+00 7.74311390e+00 -9.07210070e-01 | -3.46870906e+00 7.74091453e+00 -8.99445101e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H O Zn, PBC = FTT (Configuration in file "config-HOZn-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)) = 16.103634469363172 2^p V(r_1,...,r_N) = 16.50275474698083 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 -1.74015608e+01 -2.28607111e+01 7.77927877e+00 | -1.73977482e+01 -2.28606842e+01 7.77885879e+00 ERR 1 1.37751362e+01 1.03379418e+01 3.33537676e+00 | 1.38024136e+01 1.03644319e+01 3.26069163e+00 ERR 2 4.74530285e-01 4.09102074e+00 1.29493320e+00 | 5.31630106e-01 4.08230410e+00 1.33598898e+00 ERR 3 3.15189430e+00 8.43174852e+00 -1.24095887e+01 | 3.06370446e+00 8.41394816e+00 -1.23755394e+01 ERR 4 -1.74015608e+01 -2.28607111e+01 7.77927877e+00 | -1.73977482e+01 -2.28606842e+01 7.77885879e+00 ERR 5 1.37751362e+01 1.03379418e+01 3.33537676e+00 | 1.38024136e+01 1.03644319e+01 3.26069163e+00 ERR 6 4.74530285e-01 4.09102074e+00 1.29493320e+00 | 5.31630106e-01 4.08230410e+00 1.33598898e+00 ERR 7 3.15189430e+00 8.43174852e+00 -1.24095887e+01 | 3.06370446e+00 8.41394816e+00 -1.23755394e+01 ERR 8 -1.74015608e+01 -2.28607111e+01 7.77927877e+00 | -1.73977482e+01 -2.28606842e+01 7.77885879e+00 ERR 9 1.37751362e+01 1.03379418e+01 3.33537676e+00 | 1.38024136e+01 1.03644319e+01 3.26069163e+00 ERR 10 4.74530285e-01 4.09102074e+00 1.29493320e+00 | 5.31630106e-01 4.08230410e+00 1.33598898e+00 ERR 11 3.15189430e+00 8.43174852e+00 -1.24095887e+01 | 3.06370446e+00 8.41394816e+00 -1.23755394e+01 ERR 12 -1.74015608e+01 -2.28607111e+01 7.77927877e+00 | -1.73977482e+01 -2.28606842e+01 7.77885879e+00 ERR 13 1.37751362e+01 1.03379418e+01 3.33537676e+00 | 1.38024136e+01 1.03644319e+01 3.26069163e+00 ERR 14 4.74530285e-01 4.09102074e+00 1.29493320e+00 | 5.31630106e-01 4.08230410e+00 1.33598898e+00 ERR 15 3.15189430e+00 8.43174852e+00 -1.24095887e+01 | 3.06370446e+00 8.41394816e+00 -1.23755394e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H O Zn, PBC = FTF (Configuration in file "config-HOZn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.2476181804437223 2^p V(r_1,...,r_N) = -1.2446165328742234 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 -8.22491809e+00 4.77814938e+00 -1.44076590e+00 | -8.22492642e+00 4.77816108e+00 -1.44072407e+00 ERR 1 4.91176906e+00 -2.00341075e+00 -8.97249725e-01 | 4.91178442e+00 -2.00339379e+00 -8.97267473e-01 ERR 2 1.90137482e+00 2.28044578e-01 2.76959195e+00 | 1.91243683e+00 2.29016410e-01 2.77015544e+00 ERR 3 1.41177421e+00 -3.00278321e+00 -4.31576326e-01 | 1.40070517e+00 -3.00378369e+00 -4.32163895e-01 ERR 4 -8.22491809e+00 4.77814938e+00 -1.44076590e+00 | -8.22492642e+00 4.77816108e+00 -1.44072407e+00 ERR 5 4.91176906e+00 -2.00341075e+00 -8.97249725e-01 | 4.91178442e+00 -2.00339379e+00 -8.97267473e-01 ERR 6 1.90137482e+00 2.28044578e-01 2.76959195e+00 | 1.91243683e+00 2.29016410e-01 2.77015544e+00 ERR 7 1.41177421e+00 -3.00278321e+00 -4.31576326e-01 | 1.40070517e+00 -3.00378369e+00 -4.32163895e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = H O Zn, PBC = FFT (Configuration in file "config-HOZn-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)) = -1.2387909668440558 2^p V(r_1,...,r_N) = -1.2162013902990054 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 3.03661290e+00 -7.24873004e+00 2.79901140e+00 | 3.01650207e+00 -7.24872189e+00 2.79504943e+00 ERR 1 2.26425515e+00 -1.93433557e+00 -1.23810438e-01 | 2.26368190e+00 -1.90434988e+00 -1.21889084e-01 ERR 2 -4.07452278e+00 3.24190400e+00 1.51072476e+00 | -4.05394518e+00 3.21200071e+00 1.51276354e+00 ERR 3 -1.22634528e+00 5.94116161e+00 -4.18592572e+00 | -1.22623879e+00 5.94107105e+00 -4.18592388e+00 ERR 4 3.03661290e+00 -7.24873004e+00 2.79901140e+00 | 3.01650207e+00 -7.24872189e+00 2.79504943e+00 ERR 5 2.26425515e+00 -1.93433557e+00 -1.23810438e-01 | 2.26368190e+00 -1.90434988e+00 -1.21889084e-01 ERR 6 -4.07452278e+00 3.24190400e+00 1.51072476e+00 | -4.05394518e+00 3.21200071e+00 1.51276354e+00 ERR 7 -1.22634528e+00 5.94116161e+00 -4.18592572e+00 | -1.22623879e+00 5.94107105e+00 -4.18592388e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than 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: F Comment: Periodic boundary conditions were NOT supported correctly for at least one configuration that the model was able to compute. This is an error in the implementation of the model.