Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-05-23 19:08:57) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 Supported species : O Si 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)) = 3006.5763250289633 2^p V(r_1,...,r_N) = 3006.5763250289983 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.02009754e+01 -8.84902346e+01 -2.87635255e+01 | 6.02009754e+01 -8.84902346e+01 -2.87635255e+01 1 -1.03009463e+02 7.13126379e+01 -4.32288493e+01 | -1.03009463e+02 7.13126379e+01 -4.32288493e+01 2 -1.56621314e+01 -3.39866024e+01 -5.22246204e+00 | -1.56621314e+01 -3.39866024e+01 -5.22246204e+00 3 5.84706193e+01 5.11641992e+01 7.72148368e+01 | 5.84706193e+01 5.11641992e+01 7.72148368e+01 4 6.02009754e+01 -8.84902346e+01 -2.87635255e+01 | 6.02009754e+01 -8.84902346e+01 -2.87635255e+01 5 -1.03009463e+02 7.13126379e+01 -4.32288493e+01 | -1.03009463e+02 7.13126379e+01 -4.32288493e+01 6 -1.56621314e+01 -3.39866024e+01 -5.22246204e+00 | -1.56621314e+01 -3.39866024e+01 -5.22246204e+00 7 5.84706193e+01 5.11641992e+01 7.72148368e+01 | 5.84706193e+01 5.11641992e+01 7.72148368e+01 8 6.02009754e+01 -8.84902346e+01 -2.87635255e+01 | 6.02009754e+01 -8.84902346e+01 -2.87635255e+01 9 -1.03009463e+02 7.13126379e+01 -4.32288493e+01 | -1.03009463e+02 7.13126379e+01 -4.32288493e+01 10 -1.56621314e+01 -3.39866024e+01 -5.22246204e+00 | -1.56621314e+01 -3.39866024e+01 -5.22246204e+00 11 5.84706193e+01 5.11641992e+01 7.72148368e+01 | 5.84706193e+01 5.11641992e+01 7.72148368e+01 12 6.02009754e+01 -8.84902346e+01 -2.87635255e+01 | 6.02009754e+01 -8.84902346e+01 -2.87635255e+01 13 -1.03009463e+02 7.13126379e+01 -4.32288493e+01 | -1.03009463e+02 7.13126379e+01 -4.32288493e+01 14 -1.56621314e+01 -3.39866024e+01 -5.22246204e+00 | -1.56621314e+01 -3.39866024e+01 -5.22246204e+00 15 5.84706193e+01 5.11641992e+01 7.72148368e+01 | 5.84706193e+01 5.11641992e+01 7.72148368e+01 16 6.02009754e+01 -8.84902346e+01 -2.87635255e+01 | 6.02009754e+01 -8.84902346e+01 -2.87635255e+01 17 -1.03009463e+02 7.13126379e+01 -4.32288493e+01 | -1.03009463e+02 7.13126379e+01 -4.32288493e+01 18 -1.56621314e+01 -3.39866024e+01 -5.22246204e+00 | -1.56621314e+01 -3.39866024e+01 -5.22246204e+00 19 5.84706193e+01 5.11641992e+01 7.72148368e+01 | 5.84706193e+01 5.11641992e+01 7.72148368e+01 20 6.02009754e+01 -8.84902346e+01 -2.87635255e+01 | 6.02009754e+01 -8.84902346e+01 -2.87635255e+01 21 -1.03009463e+02 7.13126379e+01 -4.32288493e+01 | -1.03009463e+02 7.13126379e+01 -4.32288493e+01 22 -1.56621314e+01 -3.39866024e+01 -5.22246204e+00 | -1.56621314e+01 -3.39866024e+01 -5.22246204e+00 23 5.84706193e+01 5.11641992e+01 7.72148368e+01 | 5.84706193e+01 5.11641992e+01 7.72148368e+01 24 6.02009754e+01 -8.84902346e+01 -2.87635255e+01 | 6.02009754e+01 -8.84902346e+01 -2.87635255e+01 25 -1.03009463e+02 7.13126379e+01 -4.32288493e+01 | -1.03009463e+02 7.13126379e+01 -4.32288493e+01 26 -1.56621314e+01 -3.39866024e+01 -5.22246204e+00 | -1.56621314e+01 -3.39866024e+01 -5.22246204e+00 27 5.84706193e+01 5.11641992e+01 7.72148368e+01 | 5.84706193e+01 5.11641992e+01 7.72148368e+01 28 6.02009754e+01 -8.84902346e+01 -2.87635255e+01 | 6.02009754e+01 -8.84902346e+01 -2.87635255e+01 29 -1.03009463e+02 7.13126379e+01 -4.32288493e+01 | -1.03009463e+02 7.13126379e+01 -4.32288493e+01 30 -1.56621314e+01 -3.39866024e+01 -5.22246204e+00 | -1.56621314e+01 -3.39866024e+01 -5.22246204e+00 31 5.84706193e+01 5.11641992e+01 7.72148368e+01 | 5.84706193e+01 5.11641992e+01 7.72148368e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 770.9463251615168 2^p V(r_1,...,r_N) = 770.9463251615167 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 -1.15871597e+01 -5.31786383e+00 -6.25507070e+01 | -1.15871597e+01 -5.31786383e+00 -6.25507070e+01 1 1.32675743e+01 2.10428608e+01 -7.96338786e+01 | 1.32675743e+01 2.10428608e+01 -7.96338786e+01 2 -6.39472879e+00 -3.86568075e+01 6.75543138e+01 | -6.39472879e+00 -3.86568075e+01 6.75543138e+01 3 4.71431420e+00 2.29318105e+01 7.46302717e+01 | 4.71431420e+00 2.29318105e+01 7.46302717e+01 4 -1.15871597e+01 -5.31786383e+00 -6.25507070e+01 | -1.15871597e+01 -5.31786383e+00 -6.25507070e+01 5 1.32675743e+01 2.10428608e+01 -7.96338786e+01 | 1.32675743e+01 2.10428608e+01 -7.96338786e+01 6 -6.39472879e+00 -3.86568075e+01 6.75543138e+01 | -6.39472879e+00 -3.86568075e+01 6.75543138e+01 7 4.71431420e+00 2.29318105e+01 7.46302717e+01 | 4.71431420e+00 2.29318105e+01 7.46302717e+01 8 -1.15871597e+01 -5.31786383e+00 -6.25507070e+01 | -1.15871597e+01 -5.31786383e+00 -6.25507070e+01 9 1.32675743e+01 2.10428608e+01 -7.96338786e+01 | 1.32675743e+01 2.10428608e+01 -7.96338786e+01 10 -6.39472879e+00 -3.86568075e+01 6.75543138e+01 | -6.39472879e+00 -3.86568075e+01 6.75543138e+01 11 4.71431420e+00 2.29318105e+01 7.46302717e+01 | 4.71431420e+00 2.29318105e+01 7.46302717e+01 12 -1.15871597e+01 -5.31786383e+00 -6.25507070e+01 | -1.15871597e+01 -5.31786383e+00 -6.25507070e+01 13 1.32675743e+01 2.10428608e+01 -7.96338786e+01 | 1.32675743e+01 2.10428608e+01 -7.96338786e+01 14 -6.39472879e+00 -3.86568075e+01 6.75543138e+01 | -6.39472879e+00 -3.86568075e+01 6.75543138e+01 15 4.71431420e+00 2.29318105e+01 7.46302717e+01 | 4.71431420e+00 2.29318105e+01 7.46302717e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 744.5734956044192 2^p V(r_1,...,r_N) = 744.5734956044217 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 -3.13932675e+01 -5.28260185e+01 4.49824070e+01 | -3.13932675e+01 -5.28260185e+01 4.49824070e+01 1 4.06826857e+01 6.81610269e+01 7.07313748e+01 | 4.06826857e+01 6.81610269e+01 7.07313748e+01 2 2.65483161e+01 -6.65287662e+01 -6.13802549e+01 | 2.65483161e+01 -6.65287662e+01 -6.13802549e+01 3 -3.58377343e+01 5.11937578e+01 -5.43335269e+01 | -3.58377343e+01 5.11937578e+01 -5.43335269e+01 4 -3.13932675e+01 -5.28260185e+01 4.49824070e+01 | -3.13932675e+01 -5.28260185e+01 4.49824070e+01 5 4.06826857e+01 6.81610269e+01 7.07313748e+01 | 4.06826857e+01 6.81610269e+01 7.07313748e+01 6 2.65483161e+01 -6.65287662e+01 -6.13802549e+01 | 2.65483161e+01 -6.65287662e+01 -6.13802549e+01 7 -3.58377343e+01 5.11937578e+01 -5.43335269e+01 | -3.58377343e+01 5.11937578e+01 -5.43335269e+01 8 -3.13932675e+01 -5.28260185e+01 4.49824070e+01 | -3.13932675e+01 -5.28260185e+01 4.49824070e+01 9 4.06826857e+01 6.81610269e+01 7.07313748e+01 | 4.06826857e+01 6.81610269e+01 7.07313748e+01 10 2.65483161e+01 -6.65287662e+01 -6.13802549e+01 | 2.65483161e+01 -6.65287662e+01 -6.13802549e+01 11 -3.58377343e+01 5.11937578e+01 -5.43335269e+01 | -3.58377343e+01 5.11937578e+01 -5.43335269e+01 12 -3.13932675e+01 -5.28260185e+01 4.49824070e+01 | -3.13932675e+01 -5.28260185e+01 4.49824070e+01 13 4.06826857e+01 6.81610269e+01 7.07313748e+01 | 4.06826857e+01 6.81610269e+01 7.07313748e+01 14 2.65483161e+01 -6.65287662e+01 -6.13802549e+01 | 2.65483161e+01 -6.65287662e+01 -6.13802549e+01 15 -3.58377343e+01 5.11937578e+01 -5.43335269e+01 | -3.58377343e+01 5.11937578e+01 -5.43335269e+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)) = 360.0066975438971 2^p V(r_1,...,r_N) = 360.006697543897 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 2.01322841e+02 -1.10270390e+02 -1.78581027e+02 | 2.01322841e+02 -1.10270390e+02 -1.78581027e+02 1 -9.50610419e+01 1.85268057e+02 -1.17365540e+02 | -9.50610419e+01 1.85268057e+02 -1.17365540e+02 2 -1.38746230e+02 -1.36125858e+02 2.40182841e+02 | -1.38746230e+02 -1.36125858e+02 2.40182841e+02 3 3.24844315e+01 6.11281900e+01 5.57637258e+01 | 3.24844315e+01 6.11281900e+01 5.57637258e+01 4 2.01322841e+02 -1.10270390e+02 -1.78581027e+02 | 2.01322841e+02 -1.10270390e+02 -1.78581027e+02 5 -9.50610419e+01 1.85268057e+02 -1.17365540e+02 | -9.50610419e+01 1.85268057e+02 -1.17365540e+02 6 -1.38746230e+02 -1.36125858e+02 2.40182841e+02 | -1.38746230e+02 -1.36125858e+02 2.40182841e+02 7 3.24844315e+01 6.11281900e+01 5.57637258e+01 | 3.24844315e+01 6.11281900e+01 5.57637258e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 868.8309650571492 2^p V(r_1,...,r_N) = 868.8309650571495 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 -1.12937215e+02 -1.04268057e+02 -6.63762386e+01 | -1.12937215e+02 -1.04268057e+02 -6.63762386e+01 1 1.14214994e+02 8.30979672e+01 -5.14019426e+01 | 1.14214994e+02 8.30979672e+01 -5.14019426e+01 2 8.22383231e+01 -3.28841756e+01 4.77304802e+01 | 8.22383231e+01 -3.28841756e+01 4.77304802e+01 3 -8.35161021e+01 5.40542655e+01 7.00477010e+01 | -8.35161021e+01 5.40542655e+01 7.00477010e+01 4 -1.12937215e+02 -1.04268057e+02 -6.63762386e+01 | -1.12937215e+02 -1.04268057e+02 -6.63762386e+01 5 1.14214994e+02 8.30979672e+01 -5.14019426e+01 | 1.14214994e+02 8.30979672e+01 -5.14019426e+01 6 8.22383231e+01 -3.28841756e+01 4.77304802e+01 | 8.22383231e+01 -3.28841756e+01 4.77304802e+01 7 -8.35161021e+01 5.40542655e+01 7.00477010e+01 | -8.35161021e+01 5.40542655e+01 7.00477010e+01 8 -1.12937215e+02 -1.04268057e+02 -6.63762386e+01 | -1.12937215e+02 -1.04268057e+02 -6.63762386e+01 9 1.14214994e+02 8.30979672e+01 -5.14019426e+01 | 1.14214994e+02 8.30979672e+01 -5.14019426e+01 10 8.22383231e+01 -3.28841756e+01 4.77304802e+01 | 8.22383231e+01 -3.28841756e+01 4.77304802e+01 11 -8.35161021e+01 5.40542655e+01 7.00477010e+01 | -8.35161021e+01 5.40542655e+01 7.00477010e+01 12 -1.12937215e+02 -1.04268057e+02 -6.63762386e+01 | -1.12937215e+02 -1.04268057e+02 -6.63762386e+01 13 1.14214994e+02 8.30979672e+01 -5.14019426e+01 | 1.14214994e+02 8.30979672e+01 -5.14019426e+01 14 8.22383231e+01 -3.28841756e+01 4.77304802e+01 | 8.22383231e+01 -3.28841756e+01 4.77304802e+01 15 -8.35161021e+01 5.40542655e+01 7.00477010e+01 | -8.35161021e+01 5.40542655e+01 7.00477010e+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)) = 340.8944589426039 2^p V(r_1,...,r_N) = 340.89445894260393 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 -1.16953786e+02 7.85396797e+01 -1.01050685e+02 | -1.16953786e+02 7.85396797e+01 -1.01050685e+02 1 1.49417856e+02 -7.96030154e+01 -1.10650202e+02 | 1.49417856e+02 -7.96030154e+01 -1.10650202e+02 2 1.02692933e+02 5.10354715e+01 9.19993073e+01 | 1.02692933e+02 5.10354715e+01 9.19993073e+01 3 -1.35157002e+02 -4.99721358e+01 1.19701580e+02 | -1.35157002e+02 -4.99721358e+01 1.19701580e+02 4 -1.16953786e+02 7.85396797e+01 -1.01050685e+02 | -1.16953786e+02 7.85396797e+01 -1.01050685e+02 5 1.49417856e+02 -7.96030154e+01 -1.10650202e+02 | 1.49417856e+02 -7.96030154e+01 -1.10650202e+02 6 1.02692933e+02 5.10354715e+01 9.19993073e+01 | 1.02692933e+02 5.10354715e+01 9.19993073e+01 7 -1.35157002e+02 -4.99721358e+01 1.19701580e+02 | -1.35157002e+02 -4.99721358e+01 1.19701580e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = 179.8382220459673 2^p V(r_1,...,r_N) = 179.83822204596734 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 -3.54534213e+01 -4.95645008e+01 -2.69502313e+01 | -3.54534213e+01 -4.95645008e+01 -2.69502313e+01 1 4.39783441e+01 4.21661236e+01 -3.61772605e+01 | 4.39783441e+01 4.21661236e+01 -3.61772605e+01 2 3.12751357e+01 -4.26199056e+01 2.75854506e+01 | 3.12751357e+01 -4.26199056e+01 2.75854506e+01 3 -3.98000584e+01 5.00182828e+01 3.55420412e+01 | -3.98000584e+01 5.00182828e+01 3.55420412e+01 4 -3.54534213e+01 -4.95645008e+01 -2.69502313e+01 | -3.54534213e+01 -4.95645008e+01 -2.69502313e+01 5 4.39783441e+01 4.21661236e+01 -3.61772605e+01 | 4.39783441e+01 4.21661236e+01 -3.61772605e+01 6 3.12751357e+01 -4.26199056e+01 2.75854506e+01 | 3.12751357e+01 -4.26199056e+01 2.75854506e+01 7 -3.98000584e+01 5.00182828e+01 3.55420412e+01 | -3.98000584e+01 5.00182828e+01 3.55420412e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-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)) = 8386.334052170398 2^p V(r_1,...,r_N) = 8386.334052170403 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 -1.30389354e+00 5.49851522e+00 -5.34478760e-02 | -1.30389354e+00 5.49851522e+00 -5.34478760e-02 1 -9.20932498e-01 -4.56909599e+00 1.12357701e+00 | -9.20932498e-01 -4.56909599e+00 1.12357701e+00 2 -4.34467516e-01 5.43206761e+00 -3.53789870e+00 | -4.34467516e-01 5.43206761e+00 -3.53789870e+00 3 2.65929355e+00 -6.36148685e+00 2.46776956e+00 | 2.65929355e+00 -6.36148685e+00 2.46776956e+00 4 -1.30389354e+00 5.49851522e+00 -5.34478760e-02 | -1.30389354e+00 5.49851522e+00 -5.34478760e-02 5 -9.20932498e-01 -4.56909599e+00 1.12357701e+00 | -9.20932498e-01 -4.56909599e+00 1.12357701e+00 6 -4.34467516e-01 5.43206761e+00 -3.53789870e+00 | -4.34467516e-01 5.43206761e+00 -3.53789870e+00 7 2.65929355e+00 -6.36148685e+00 2.46776956e+00 | 2.65929355e+00 -6.36148685e+00 2.46776956e+00 8 -1.30389354e+00 5.49851522e+00 -5.34478760e-02 | -1.30389354e+00 5.49851522e+00 -5.34478760e-02 9 -9.20932498e-01 -4.56909599e+00 1.12357701e+00 | -9.20932498e-01 -4.56909599e+00 1.12357701e+00 10 -4.34467516e-01 5.43206761e+00 -3.53789870e+00 | -4.34467516e-01 5.43206761e+00 -3.53789870e+00 11 2.65929355e+00 -6.36148685e+00 2.46776956e+00 | 2.65929355e+00 -6.36148685e+00 2.46776956e+00 12 -1.30389354e+00 5.49851522e+00 -5.34478760e-02 | -1.30389354e+00 5.49851522e+00 -5.34478760e-02 13 -9.20932498e-01 -4.56909599e+00 1.12357701e+00 | -9.20932498e-01 -4.56909599e+00 1.12357701e+00 14 -4.34467516e-01 5.43206761e+00 -3.53789870e+00 | -4.34467516e-01 5.43206761e+00 -3.53789870e+00 15 2.65929355e+00 -6.36148685e+00 2.46776956e+00 | 2.65929355e+00 -6.36148685e+00 2.46776956e+00 16 -1.30389354e+00 5.49851522e+00 -5.34478760e-02 | -1.30389354e+00 5.49851522e+00 -5.34478760e-02 17 -9.20932498e-01 -4.56909599e+00 1.12357701e+00 | -9.20932498e-01 -4.56909599e+00 1.12357701e+00 18 -4.34467516e-01 5.43206761e+00 -3.53789870e+00 | -4.34467516e-01 5.43206761e+00 -3.53789870e+00 19 2.65929355e+00 -6.36148685e+00 2.46776956e+00 | 2.65929355e+00 -6.36148685e+00 2.46776956e+00 20 -1.30389354e+00 5.49851522e+00 -5.34478760e-02 | -1.30389354e+00 5.49851522e+00 -5.34478760e-02 21 -9.20932498e-01 -4.56909599e+00 1.12357701e+00 | -9.20932498e-01 -4.56909599e+00 1.12357701e+00 22 -4.34467516e-01 5.43206761e+00 -3.53789870e+00 | -4.34467516e-01 5.43206761e+00 -3.53789870e+00 23 2.65929355e+00 -6.36148685e+00 2.46776956e+00 | 2.65929355e+00 -6.36148685e+00 2.46776956e+00 24 -1.30389354e+00 5.49851522e+00 -5.34478760e-02 | -1.30389354e+00 5.49851522e+00 -5.34478760e-02 25 -9.20932498e-01 -4.56909599e+00 1.12357701e+00 | -9.20932498e-01 -4.56909599e+00 1.12357701e+00 26 -4.34467516e-01 5.43206761e+00 -3.53789870e+00 | -4.34467516e-01 5.43206761e+00 -3.53789870e+00 27 2.65929355e+00 -6.36148685e+00 2.46776956e+00 | 2.65929355e+00 -6.36148685e+00 2.46776956e+00 28 -1.30389354e+00 5.49851522e+00 -5.34478760e-02 | -1.30389354e+00 5.49851522e+00 -5.34478760e-02 29 -9.20932498e-01 -4.56909599e+00 1.12357701e+00 | -9.20932498e-01 -4.56909599e+00 1.12357701e+00 30 -4.34467516e-01 5.43206761e+00 -3.53789870e+00 | -4.34467516e-01 5.43206761e+00 -3.53789870e+00 31 2.65929355e+00 -6.36148685e+00 2.46776956e+00 | 2.65929355e+00 -6.36148685e+00 2.46776956e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-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)) = 1823.1187878462986 2^p V(r_1,...,r_N) = 1823.1187878462945 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 -5.89479399e+00 -1.42744519e+00 -3.18753403e+01 | -5.89479399e+00 -1.42744519e+00 -3.18753403e+01 1 5.14160309e+00 2.44575917e+00 -4.12308852e+01 | 5.14160309e+00 2.44575917e+00 -4.12308852e+01 2 9.58956815e+00 -7.51142152e+00 3.99138646e+01 | 9.58956815e+00 -7.51142152e+00 3.99138646e+01 3 -8.83637724e+00 6.49310754e+00 3.31923608e+01 | -8.83637724e+00 6.49310754e+00 3.31923608e+01 4 -5.89479399e+00 -1.42744519e+00 -3.18753403e+01 | -5.89479399e+00 -1.42744519e+00 -3.18753403e+01 5 5.14160309e+00 2.44575917e+00 -4.12308852e+01 | 5.14160309e+00 2.44575917e+00 -4.12308852e+01 6 9.58956815e+00 -7.51142152e+00 3.99138646e+01 | 9.58956815e+00 -7.51142152e+00 3.99138646e+01 7 -8.83637724e+00 6.49310754e+00 3.31923608e+01 | -8.83637724e+00 6.49310754e+00 3.31923608e+01 8 -5.89479399e+00 -1.42744519e+00 -3.18753403e+01 | -5.89479399e+00 -1.42744519e+00 -3.18753403e+01 9 5.14160309e+00 2.44575917e+00 -4.12308852e+01 | 5.14160309e+00 2.44575917e+00 -4.12308852e+01 10 9.58956815e+00 -7.51142152e+00 3.99138646e+01 | 9.58956815e+00 -7.51142152e+00 3.99138646e+01 11 -8.83637724e+00 6.49310754e+00 3.31923608e+01 | -8.83637724e+00 6.49310754e+00 3.31923608e+01 12 -5.89479399e+00 -1.42744519e+00 -3.18753403e+01 | -5.89479399e+00 -1.42744519e+00 -3.18753403e+01 13 5.14160309e+00 2.44575917e+00 -4.12308852e+01 | 5.14160309e+00 2.44575917e+00 -4.12308852e+01 14 9.58956815e+00 -7.51142152e+00 3.99138646e+01 | 9.58956815e+00 -7.51142152e+00 3.99138646e+01 15 -8.83637724e+00 6.49310754e+00 3.31923608e+01 | -8.83637724e+00 6.49310754e+00 3.31923608e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-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)) = 1748.432554492829 2^p V(r_1,...,r_N) = 1748.432554492828 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 9.09540420e-01 -3.71639866e+01 -1.37059585e+00 | 9.09540420e-01 -3.71639866e+01 -1.37059585e+00 1 -1.84957880e+00 2.65581931e+01 -2.02395503e+00 | -1.84957880e+00 2.65581931e+01 -2.02395503e+00 2 -1.11030308e+00 -3.28665412e+01 9.14812869e-01 | -1.11030308e+00 -3.28665412e+01 9.14812869e-01 3 2.05034146e+00 4.34723346e+01 2.47973802e+00 | 2.05034146e+00 4.34723346e+01 2.47973802e+00 4 9.09540420e-01 -3.71639866e+01 -1.37059585e+00 | 9.09540420e-01 -3.71639866e+01 -1.37059585e+00 5 -1.84957880e+00 2.65581931e+01 -2.02395503e+00 | -1.84957880e+00 2.65581931e+01 -2.02395503e+00 6 -1.11030308e+00 -3.28665412e+01 9.14812869e-01 | -1.11030308e+00 -3.28665412e+01 9.14812869e-01 7 2.05034146e+00 4.34723346e+01 2.47973802e+00 | 2.05034146e+00 4.34723346e+01 2.47973802e+00 8 9.09540420e-01 -3.71639866e+01 -1.37059585e+00 | 9.09540420e-01 -3.71639866e+01 -1.37059585e+00 9 -1.84957880e+00 2.65581931e+01 -2.02395503e+00 | -1.84957880e+00 2.65581931e+01 -2.02395503e+00 10 -1.11030308e+00 -3.28665412e+01 9.14812869e-01 | -1.11030308e+00 -3.28665412e+01 9.14812869e-01 11 2.05034146e+00 4.34723346e+01 2.47973802e+00 | 2.05034146e+00 4.34723346e+01 2.47973802e+00 12 9.09540420e-01 -3.71639866e+01 -1.37059585e+00 | 9.09540420e-01 -3.71639866e+01 -1.37059585e+00 13 -1.84957880e+00 2.65581931e+01 -2.02395503e+00 | -1.84957880e+00 2.65581931e+01 -2.02395503e+00 14 -1.11030308e+00 -3.28665412e+01 9.14812869e-01 | -1.11030308e+00 -3.28665412e+01 9.14812869e-01 15 2.05034146e+00 4.34723346e+01 2.47973802e+00 | 2.05034146e+00 4.34723346e+01 2.47973802e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-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)) = 372.9597942025428 2^p V(r_1,...,r_N) = 372.95979420254287 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 -7.60933809e+00 -2.16416985e+01 -2.16528828e+01 | -7.60933809e+00 -2.16416985e+01 -2.16528828e+01 1 7.05956532e+00 1.81232205e+01 -2.16923387e+01 | 7.05956532e+00 1.81232205e+01 -2.16923387e+01 2 2.34927721e+00 -2.07446885e+01 2.49549665e+01 | 2.34927721e+00 -2.07446885e+01 2.49549665e+01 3 -1.79950443e+00 2.42631665e+01 1.83902551e+01 | -1.79950443e+00 2.42631665e+01 1.83902551e+01 4 -7.60933809e+00 -2.16416985e+01 -2.16528828e+01 | -7.60933809e+00 -2.16416985e+01 -2.16528828e+01 5 7.05956532e+00 1.81232205e+01 -2.16923387e+01 | 7.05956532e+00 1.81232205e+01 -2.16923387e+01 6 2.34927721e+00 -2.07446885e+01 2.49549665e+01 | 2.34927721e+00 -2.07446885e+01 2.49549665e+01 7 -1.79950443e+00 2.42631665e+01 1.83902551e+01 | -1.79950443e+00 2.42631665e+01 1.83902551e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-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)) = 1795.0161427682988 2^p V(r_1,...,r_N) = 1795.0161427683004 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 -3.60775225e+01 6.13425677e+00 -8.69067777e+00 | -3.60775225e+01 6.13425677e+00 -8.69067777e+00 1 3.48258270e+01 1.22439047e+00 -7.91895998e+00 | 3.48258270e+01 1.22439047e+00 -7.91895998e+00 2 3.79083734e+01 -2.19762039e+00 7.70817653e+00 | 3.79083734e+01 -2.19762039e+00 7.70817653e+00 3 -3.66566780e+01 -5.16102686e+00 8.90146122e+00 | -3.66566780e+01 -5.16102686e+00 8.90146122e+00 4 -3.60775225e+01 6.13425677e+00 -8.69067777e+00 | -3.60775225e+01 6.13425677e+00 -8.69067777e+00 5 3.48258270e+01 1.22439047e+00 -7.91895998e+00 | 3.48258270e+01 1.22439047e+00 -7.91895998e+00 6 3.79083734e+01 -2.19762039e+00 7.70817653e+00 | 3.79083734e+01 -2.19762039e+00 7.70817653e+00 7 -3.66566780e+01 -5.16102686e+00 8.90146122e+00 | -3.66566780e+01 -5.16102686e+00 8.90146122e+00 8 -3.60775225e+01 6.13425677e+00 -8.69067777e+00 | -3.60775225e+01 6.13425677e+00 -8.69067777e+00 9 3.48258270e+01 1.22439047e+00 -7.91895998e+00 | 3.48258270e+01 1.22439047e+00 -7.91895998e+00 10 3.79083734e+01 -2.19762039e+00 7.70817653e+00 | 3.79083734e+01 -2.19762039e+00 7.70817653e+00 11 -3.66566780e+01 -5.16102686e+00 8.90146122e+00 | -3.66566780e+01 -5.16102686e+00 8.90146122e+00 12 -3.60775225e+01 6.13425677e+00 -8.69067777e+00 | -3.60775225e+01 6.13425677e+00 -8.69067777e+00 13 3.48258270e+01 1.22439047e+00 -7.91895998e+00 | 3.48258270e+01 1.22439047e+00 -7.91895998e+00 14 3.79083734e+01 -2.19762039e+00 7.70817653e+00 | 3.79083734e+01 -2.19762039e+00 7.70817653e+00 15 -3.66566780e+01 -5.16102686e+00 8.90146122e+00 | -3.66566780e+01 -5.16102686e+00 8.90146122e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-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)) = 366.2882235964597 2^p V(r_1,...,r_N) = 366.2882235964599 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 -2.15125063e+01 -5.06106015e+00 -1.76384857e+01 | -2.15125063e+01 -5.06106015e+00 -1.76384857e+01 1 1.79507885e+01 5.05734884e+00 -2.40006283e+01 | 1.79507885e+01 5.05734884e+00 -2.40006283e+01 2 2.41244850e+01 -2.09644133e+00 1.92489747e+01 | 2.41244850e+01 -2.09644133e+00 1.92489747e+01 3 -2.05627672e+01 2.10015263e+00 2.23901393e+01 | -2.05627672e+01 2.10015263e+00 2.23901393e+01 4 -2.15125063e+01 -5.06106015e+00 -1.76384857e+01 | -2.15125063e+01 -5.06106015e+00 -1.76384857e+01 5 1.79507885e+01 5.05734884e+00 -2.40006283e+01 | 1.79507885e+01 5.05734884e+00 -2.40006283e+01 6 2.41244850e+01 -2.09644133e+00 1.92489747e+01 | 2.41244850e+01 -2.09644133e+00 1.92489747e+01 7 -2.05627672e+01 2.10015263e+00 2.23901393e+01 | -2.05627672e+01 2.10015263e+00 2.23901393e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-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)) = 342.81945743210036 2^p V(r_1,...,r_N) = 342.8194574321004 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 -1.79000230e+01 -1.96371418e+01 1.57779115e+00 | -1.79000230e+01 -1.96371418e+01 1.57779115e+00 1 1.85928378e+01 2.03464376e+01 -2.88452174e-01 | 1.85928378e+01 2.03464376e+01 -2.88452174e-01 2 1.97892901e+01 -1.88849369e+01 -3.38716531e-01 | 1.97892901e+01 -1.88849369e+01 -3.38716531e-01 3 -2.04821049e+01 1.81756411e+01 -9.50622444e-01 | -2.04821049e+01 1.81756411e+01 -9.50622444e-01 4 -1.79000230e+01 -1.96371418e+01 1.57779115e+00 | -1.79000230e+01 -1.96371418e+01 1.57779115e+00 5 1.85928378e+01 2.03464376e+01 -2.88452174e-01 | 1.85928378e+01 2.03464376e+01 -2.88452174e-01 6 1.97892901e+01 -1.88849369e+01 -3.38716531e-01 | 1.97892901e+01 -1.88849369e+01 -3.38716531e-01 7 -2.04821049e+01 1.81756411e+01 -9.50622444e-01 | -2.04821049e+01 1.81756411e+01 -9.50622444e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = TTT (Configuration in file "config-OSi-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)) = 399.996895494902 2^p V(r_1,...,r_N) = 399.9968954948999 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 1.01534673e+01 -2.73031065e+01 -2.83572372e+01 | 1.01534673e+01 -2.73031065e+01 -2.83572372e+01 1 -3.69031937e+00 7.51991032e+00 -6.62533704e+00 | -3.69031937e+00 7.51991032e+00 -6.62533704e+00 2 3.62535121e+00 -1.08295432e+01 6.05280972e+00 | 3.62535121e+00 -1.08295432e+01 6.05280972e+00 3 -1.00884992e+01 3.06127394e+01 2.89297645e+01 | -1.00884992e+01 3.06127394e+01 2.89297645e+01 4 1.01534673e+01 -2.73031065e+01 -2.83572372e+01 | 1.01534673e+01 -2.73031065e+01 -2.83572372e+01 5 -3.69031937e+00 7.51991032e+00 -6.62533704e+00 | -3.69031937e+00 7.51991032e+00 -6.62533704e+00 6 3.62535121e+00 -1.08295432e+01 6.05280972e+00 | 3.62535121e+00 -1.08295432e+01 6.05280972e+00 7 -1.00884992e+01 3.06127394e+01 2.89297645e+01 | -1.00884992e+01 3.06127394e+01 2.89297645e+01 8 1.01534673e+01 -2.73031065e+01 -2.83572372e+01 | 1.01534673e+01 -2.73031065e+01 -2.83572372e+01 9 -3.69031937e+00 7.51991032e+00 -6.62533704e+00 | -3.69031937e+00 7.51991032e+00 -6.62533704e+00 10 3.62535121e+00 -1.08295432e+01 6.05280972e+00 | 3.62535121e+00 -1.08295432e+01 6.05280972e+00 11 -1.00884992e+01 3.06127394e+01 2.89297645e+01 | -1.00884992e+01 3.06127394e+01 2.89297645e+01 12 1.01534673e+01 -2.73031065e+01 -2.83572372e+01 | 1.01534673e+01 -2.73031065e+01 -2.83572372e+01 13 -3.69031937e+00 7.51991032e+00 -6.62533704e+00 | -3.69031937e+00 7.51991032e+00 -6.62533704e+00 14 3.62535121e+00 -1.08295432e+01 6.05280972e+00 | 3.62535121e+00 -1.08295432e+01 6.05280972e+00 15 -1.00884992e+01 3.06127394e+01 2.89297645e+01 | -1.00884992e+01 3.06127394e+01 2.89297645e+01 16 1.01534673e+01 -2.73031065e+01 -2.83572372e+01 | 1.01534673e+01 -2.73031065e+01 -2.83572372e+01 17 -3.69031937e+00 7.51991032e+00 -6.62533704e+00 | -3.69031937e+00 7.51991032e+00 -6.62533704e+00 18 3.62535121e+00 -1.08295432e+01 6.05280972e+00 | 3.62535121e+00 -1.08295432e+01 6.05280972e+00 19 -1.00884992e+01 3.06127394e+01 2.89297645e+01 | -1.00884992e+01 3.06127394e+01 2.89297645e+01 20 1.01534673e+01 -2.73031065e+01 -2.83572372e+01 | 1.01534673e+01 -2.73031065e+01 -2.83572372e+01 21 -3.69031937e+00 7.51991032e+00 -6.62533704e+00 | -3.69031937e+00 7.51991032e+00 -6.62533704e+00 22 3.62535121e+00 -1.08295432e+01 6.05280972e+00 | 3.62535121e+00 -1.08295432e+01 6.05280972e+00 23 -1.00884992e+01 3.06127394e+01 2.89297645e+01 | -1.00884992e+01 3.06127394e+01 2.89297645e+01 24 1.01534673e+01 -2.73031065e+01 -2.83572372e+01 | 1.01534673e+01 -2.73031065e+01 -2.83572372e+01 25 -3.69031937e+00 7.51991032e+00 -6.62533704e+00 | -3.69031937e+00 7.51991032e+00 -6.62533704e+00 26 3.62535121e+00 -1.08295432e+01 6.05280972e+00 | 3.62535121e+00 -1.08295432e+01 6.05280972e+00 27 -1.00884992e+01 3.06127394e+01 2.89297645e+01 | -1.00884992e+01 3.06127394e+01 2.89297645e+01 28 1.01534673e+01 -2.73031065e+01 -2.83572372e+01 | 1.01534673e+01 -2.73031065e+01 -2.83572372e+01 29 -3.69031937e+00 7.51991032e+00 -6.62533704e+00 | -3.69031937e+00 7.51991032e+00 -6.62533704e+00 30 3.62535121e+00 -1.08295432e+01 6.05280972e+00 | 3.62535121e+00 -1.08295432e+01 6.05280972e+00 31 -1.00884992e+01 3.06127394e+01 2.89297645e+01 | -1.00884992e+01 3.06127394e+01 2.89297645e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = TTF (Configuration in file "config-OSi-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)) = 24.8526171603913 2^p V(r_1,...,r_N) = 24.85261716039105 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 3.79792641e+00 1.74322282e+01 -2.08981483e+01 | 3.79792641e+00 1.74322282e+01 -2.08981483e+01 1 -3.85377622e+00 -9.18436426e+00 -1.45804745e+01 | -3.85377622e+00 -9.18436426e+00 -1.45804745e+01 2 -6.02795144e+00 3.14485945e+00 1.63242357e+01 | -6.02795144e+00 3.14485945e+00 1.63242357e+01 3 6.08380125e+00 -1.13927234e+01 1.91543871e+01 | 6.08380125e+00 -1.13927234e+01 1.91543871e+01 4 3.79792641e+00 1.74322282e+01 -2.08981483e+01 | 3.79792641e+00 1.74322282e+01 -2.08981483e+01 5 -3.85377622e+00 -9.18436426e+00 -1.45804745e+01 | -3.85377622e+00 -9.18436426e+00 -1.45804745e+01 6 -6.02795144e+00 3.14485945e+00 1.63242357e+01 | -6.02795144e+00 3.14485945e+00 1.63242357e+01 7 6.08380125e+00 -1.13927234e+01 1.91543871e+01 | 6.08380125e+00 -1.13927234e+01 1.91543871e+01 8 3.79792641e+00 1.74322282e+01 -2.08981483e+01 | 3.79792641e+00 1.74322282e+01 -2.08981483e+01 9 -3.85377622e+00 -9.18436426e+00 -1.45804745e+01 | -3.85377622e+00 -9.18436426e+00 -1.45804745e+01 10 -6.02795144e+00 3.14485945e+00 1.63242357e+01 | -6.02795144e+00 3.14485945e+00 1.63242357e+01 11 6.08380125e+00 -1.13927234e+01 1.91543871e+01 | 6.08380125e+00 -1.13927234e+01 1.91543871e+01 12 3.79792641e+00 1.74322282e+01 -2.08981483e+01 | 3.79792641e+00 1.74322282e+01 -2.08981483e+01 13 -3.85377622e+00 -9.18436426e+00 -1.45804745e+01 | -3.85377622e+00 -9.18436426e+00 -1.45804745e+01 14 -6.02795144e+00 3.14485945e+00 1.63242357e+01 | -6.02795144e+00 3.14485945e+00 1.63242357e+01 15 6.08380125e+00 -1.13927234e+01 1.91543871e+01 | 6.08380125e+00 -1.13927234e+01 1.91543871e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = TFT (Configuration in file "config-OSi-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)) = 130.61301448673302 2^p V(r_1,...,r_N) = 130.6130144867319 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 1.03606318e+01 1.89180689e+01 2.45199498e+00 | 1.03606318e+01 1.89180689e+01 2.45199498e+00 1 -1.12689605e+01 -2.28494077e+01 -1.57955046e+01 | -1.12689605e+01 -2.28494077e+01 -1.57955046e+01 2 -4.80454510e+00 1.18362883e+01 2.15865939e+00 | -4.80454510e+00 1.18362883e+01 2.15865939e+00 3 5.71287381e+00 -7.90494957e+00 1.11848502e+01 | 5.71287381e+00 -7.90494957e+00 1.11848502e+01 4 1.03606318e+01 1.89180689e+01 2.45199498e+00 | 1.03606318e+01 1.89180689e+01 2.45199498e+00 5 -1.12689605e+01 -2.28494077e+01 -1.57955046e+01 | -1.12689605e+01 -2.28494077e+01 -1.57955046e+01 6 -4.80454510e+00 1.18362883e+01 2.15865939e+00 | -4.80454510e+00 1.18362883e+01 2.15865939e+00 7 5.71287381e+00 -7.90494957e+00 1.11848502e+01 | 5.71287381e+00 -7.90494957e+00 1.11848502e+01 8 1.03606318e+01 1.89180689e+01 2.45199498e+00 | 1.03606318e+01 1.89180689e+01 2.45199498e+00 9 -1.12689605e+01 -2.28494077e+01 -1.57955046e+01 | -1.12689605e+01 -2.28494077e+01 -1.57955046e+01 10 -4.80454510e+00 1.18362883e+01 2.15865939e+00 | -4.80454510e+00 1.18362883e+01 2.15865939e+00 11 5.71287381e+00 -7.90494957e+00 1.11848502e+01 | 5.71287381e+00 -7.90494957e+00 1.11848502e+01 12 1.03606318e+01 1.89180689e+01 2.45199498e+00 | 1.03606318e+01 1.89180689e+01 2.45199498e+00 13 -1.12689605e+01 -2.28494077e+01 -1.57955046e+01 | -1.12689605e+01 -2.28494077e+01 -1.57955046e+01 14 -4.80454510e+00 1.18362883e+01 2.15865939e+00 | -4.80454510e+00 1.18362883e+01 2.15865939e+00 15 5.71287381e+00 -7.90494957e+00 1.11848502e+01 | 5.71287381e+00 -7.90494957e+00 1.11848502e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = TFF (Configuration in file "config-OSi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.669299683879437 2^p V(r_1,...,r_N) = 6.669299683879419 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 5.10631710e+00 -1.63045442e+01 3.89783072e+00 | 5.10631710e+00 -1.63045442e+01 3.89783072e+00 1 -2.40462303e+00 1.41025495e+01 1.26307009e+01 | -2.40462303e+00 1.41025495e+01 1.26307009e+01 2 5.66708270e+00 -1.69041062e+01 -1.01704882e+01 | 5.66708270e+00 -1.69041062e+01 -1.01704882e+01 3 -8.36877678e+00 1.91061009e+01 -6.35804344e+00 | -8.36877678e+00 1.91061009e+01 -6.35804344e+00 4 5.10631710e+00 -1.63045442e+01 3.89783072e+00 | 5.10631710e+00 -1.63045442e+01 3.89783072e+00 5 -2.40462303e+00 1.41025495e+01 1.26307009e+01 | -2.40462303e+00 1.41025495e+01 1.26307009e+01 6 5.66708270e+00 -1.69041062e+01 -1.01704882e+01 | 5.66708270e+00 -1.69041062e+01 -1.01704882e+01 7 -8.36877678e+00 1.91061009e+01 -6.35804344e+00 | -8.36877678e+00 1.91061009e+01 -6.35804344e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = FTT (Configuration in file "config-OSi-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)) = 164.27699135673828 2^p V(r_1,...,r_N) = 164.2769913567383 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 1.01416478e+01 2.51943247e+00 -1.82515814e+00 | 1.01416478e+01 2.51943247e+00 -1.82515814e+00 1 -1.18111804e+01 -2.60280092e+01 3.23262557e+01 | -1.18111804e+01 -2.60280092e+01 3.23262557e+01 2 -1.27674753e+01 1.67882514e+01 -2.84040543e+01 | -1.27674753e+01 1.67882514e+01 -2.84040543e+01 3 1.44370079e+01 6.72032540e+00 -2.09704330e+00 | 1.44370079e+01 6.72032540e+00 -2.09704330e+00 4 1.01416478e+01 2.51943247e+00 -1.82515814e+00 | 1.01416478e+01 2.51943247e+00 -1.82515814e+00 5 -1.18111804e+01 -2.60280092e+01 3.23262557e+01 | -1.18111804e+01 -2.60280092e+01 3.23262557e+01 6 -1.27674753e+01 1.67882514e+01 -2.84040543e+01 | -1.27674753e+01 1.67882514e+01 -2.84040543e+01 7 1.44370079e+01 6.72032540e+00 -2.09704330e+00 | 1.44370079e+01 6.72032540e+00 -2.09704330e+00 8 1.01416478e+01 2.51943247e+00 -1.82515814e+00 | 1.01416478e+01 2.51943247e+00 -1.82515814e+00 9 -1.18111804e+01 -2.60280092e+01 3.23262557e+01 | -1.18111804e+01 -2.60280092e+01 3.23262557e+01 10 -1.27674753e+01 1.67882514e+01 -2.84040543e+01 | -1.27674753e+01 1.67882514e+01 -2.84040543e+01 11 1.44370079e+01 6.72032540e+00 -2.09704330e+00 | 1.44370079e+01 6.72032540e+00 -2.09704330e+00 12 1.01416478e+01 2.51943247e+00 -1.82515814e+00 | 1.01416478e+01 2.51943247e+00 -1.82515814e+00 13 -1.18111804e+01 -2.60280092e+01 3.23262557e+01 | -1.18111804e+01 -2.60280092e+01 3.23262557e+01 14 -1.27674753e+01 1.67882514e+01 -2.84040543e+01 | -1.27674753e+01 1.67882514e+01 -2.84040543e+01 15 1.44370079e+01 6.72032540e+00 -2.09704330e+00 | 1.44370079e+01 6.72032540e+00 -2.09704330e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = FTF (Configuration in file "config-OSi-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)) = 19.11306543267541 2^p V(r_1,...,r_N) = 19.11306543267541 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 -2.11723954e+01 -1.35985845e+00 9.00465426e+00 | -2.11723954e+01 -1.35985845e+00 9.00465426e+00 1 2.08700028e+01 -1.99761261e+00 9.30996156e+00 | 2.08700028e+01 -1.99761261e+00 9.30996156e+00 2 1.20554112e+01 -1.27039115e+00 -9.31652938e+00 | 1.20554112e+01 -1.27039115e+00 -9.31652938e+00 3 -1.17530186e+01 4.62786222e+00 -8.99808645e+00 | -1.17530186e+01 4.62786222e+00 -8.99808645e+00 4 -2.11723954e+01 -1.35985845e+00 9.00465426e+00 | -2.11723954e+01 -1.35985845e+00 9.00465426e+00 5 2.08700028e+01 -1.99761261e+00 9.30996156e+00 | 2.08700028e+01 -1.99761261e+00 9.30996156e+00 6 1.20554112e+01 -1.27039115e+00 -9.31652938e+00 | 1.20554112e+01 -1.27039115e+00 -9.31652938e+00 7 -1.17530186e+01 4.62786222e+00 -8.99808645e+00 | -1.17530186e+01 4.62786222e+00 -8.99808645e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = O Si, PBC = FFT (Configuration in file "config-OSi-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)) = 53.02484820466387 2^p V(r_1,...,r_N) = 53.02484820466398 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 3.07750773e-01 -9.61315110e+01 9.67845001e+01 | 3.07750773e-01 -9.61315110e+01 9.67845001e+01 1 -1.39046369e+01 1.35700461e+01 -2.70775073e+00 | -1.39046369e+01 1.35700461e+01 -2.70775073e+00 2 -8.33154789e+00 -1.26660494e+01 1.32359542e+00 | -8.33154789e+00 -1.26660494e+01 1.32359542e+00 3 2.19284340e+01 9.52275143e+01 -9.54003448e+01 | 2.19284340e+01 9.52275143e+01 -9.54003448e+01 4 3.07750773e-01 -9.61315110e+01 9.67845001e+01 | 3.07750773e-01 -9.61315110e+01 9.67845001e+01 5 -1.39046369e+01 1.35700461e+01 -2.70775073e+00 | -1.39046369e+01 1.35700461e+01 -2.70775073e+00 6 -8.33154789e+00 -1.26660494e+01 1.32359542e+00 | -8.33154789e+00 -1.26660494e+01 1.32359542e+00 7 2.19284340e+01 9.52275143e+01 -9.54003448e+01 | 2.19284340e+01 9.52275143e+01 -9.54003448e+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. === Verification check vc-periodicity-support end (2022-05-23 19:09:10) ===