Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:29:14) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 Supported species : C Si random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = 275.60228846825544 2^p V(r_1,...,r_N) = 275.6022884682552 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 3.31641392e+01 -3.51460458e+01 3.02263043e+00 | 3.31641392e+01 -3.51460458e+01 3.02263043e+00 1 -3.62480893e+01 2.31815427e+01 3.36251624e-01 | -3.62480893e+01 2.31815427e+01 3.36251624e-01 2 -8.72824744e+00 4.62875767e+00 -9.72764991e+00 | -8.72824744e+00 4.62875767e+00 -9.72764991e+00 3 1.18121976e+01 7.33574544e+00 6.36876786e+00 | 1.18121976e+01 7.33574544e+00 6.36876786e+00 4 3.31641392e+01 -3.51460458e+01 3.02263043e+00 | 3.31641392e+01 -3.51460458e+01 3.02263043e+00 5 -3.62480893e+01 2.31815427e+01 3.36251624e-01 | -3.62480893e+01 2.31815427e+01 3.36251624e-01 6 -8.72824744e+00 4.62875767e+00 -9.72764991e+00 | -8.72824744e+00 4.62875767e+00 -9.72764991e+00 7 1.18121976e+01 7.33574544e+00 6.36876786e+00 | 1.18121976e+01 7.33574544e+00 6.36876786e+00 8 3.31641392e+01 -3.51460458e+01 3.02263043e+00 | 3.31641392e+01 -3.51460458e+01 3.02263043e+00 9 -3.62480893e+01 2.31815427e+01 3.36251624e-01 | -3.62480893e+01 2.31815427e+01 3.36251624e-01 10 -8.72824744e+00 4.62875767e+00 -9.72764991e+00 | -8.72824744e+00 4.62875767e+00 -9.72764991e+00 11 1.18121976e+01 7.33574544e+00 6.36876786e+00 | 1.18121976e+01 7.33574544e+00 6.36876786e+00 12 3.31641392e+01 -3.51460458e+01 3.02263043e+00 | 3.31641392e+01 -3.51460458e+01 3.02263043e+00 13 -3.62480893e+01 2.31815427e+01 3.36251624e-01 | -3.62480893e+01 2.31815427e+01 3.36251624e-01 14 -8.72824744e+00 4.62875767e+00 -9.72764991e+00 | -8.72824744e+00 4.62875767e+00 -9.72764991e+00 15 1.18121976e+01 7.33574544e+00 6.36876786e+00 | 1.18121976e+01 7.33574544e+00 6.36876786e+00 16 3.31641392e+01 -3.51460458e+01 3.02263043e+00 | 3.31641392e+01 -3.51460458e+01 3.02263043e+00 17 -3.62480893e+01 2.31815427e+01 3.36251624e-01 | -3.62480893e+01 2.31815427e+01 3.36251624e-01 18 -8.72824744e+00 4.62875767e+00 -9.72764991e+00 | -8.72824744e+00 4.62875767e+00 -9.72764991e+00 19 1.18121976e+01 7.33574544e+00 6.36876786e+00 | 1.18121976e+01 7.33574544e+00 6.36876786e+00 20 3.31641392e+01 -3.51460458e+01 3.02263043e+00 | 3.31641392e+01 -3.51460458e+01 3.02263043e+00 21 -3.62480893e+01 2.31815427e+01 3.36251624e-01 | -3.62480893e+01 2.31815427e+01 3.36251624e-01 22 -8.72824744e+00 4.62875767e+00 -9.72764991e+00 | -8.72824744e+00 4.62875767e+00 -9.72764991e+00 23 1.18121976e+01 7.33574544e+00 6.36876786e+00 | 1.18121976e+01 7.33574544e+00 6.36876786e+00 24 3.31641392e+01 -3.51460458e+01 3.02263043e+00 | 3.31641392e+01 -3.51460458e+01 3.02263043e+00 25 -3.62480893e+01 2.31815427e+01 3.36251624e-01 | -3.62480893e+01 2.31815427e+01 3.36251624e-01 26 -8.72824744e+00 4.62875767e+00 -9.72764991e+00 | -8.72824744e+00 4.62875767e+00 -9.72764991e+00 27 1.18121976e+01 7.33574544e+00 6.36876786e+00 | 1.18121976e+01 7.33574544e+00 6.36876786e+00 28 3.31641392e+01 -3.51460458e+01 3.02263043e+00 | 3.31641392e+01 -3.51460458e+01 3.02263043e+00 29 -3.62480893e+01 2.31815427e+01 3.36251624e-01 | -3.62480893e+01 2.31815427e+01 3.36251624e-01 30 -8.72824744e+00 4.62875767e+00 -9.72764991e+00 | -8.72824744e+00 4.62875767e+00 -9.72764991e+00 31 1.18121976e+01 7.33574544e+00 6.36876786e+00 | 1.18121976e+01 7.33574544e+00 6.36876786e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = 71.75991798197913 2^p V(r_1,...,r_N) = 71.7599179819792 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 -1.06068059e+01 1.38485552e+01 -3.07804797e+01 | -1.06068059e+01 1.38485552e+01 -3.07804797e+01 1 -1.15723875e+01 -5.76583015e+00 -4.92691404e+01 | -1.15723875e+01 -5.76583015e+00 -4.92691404e+01 2 -6.80853425e+00 -6.92692091e+00 3.52756099e+01 | -6.80853425e+00 -6.92692091e+00 3.52756099e+01 3 2.89877276e+01 -1.15580412e+00 4.47740102e+01 | 2.89877276e+01 -1.15580412e+00 4.47740102e+01 4 -1.06068059e+01 1.38485552e+01 -3.07804797e+01 | -1.06068059e+01 1.38485552e+01 -3.07804797e+01 5 -1.15723875e+01 -5.76583015e+00 -4.92691404e+01 | -1.15723875e+01 -5.76583015e+00 -4.92691404e+01 6 -6.80853425e+00 -6.92692091e+00 3.52756099e+01 | -6.80853425e+00 -6.92692091e+00 3.52756099e+01 7 2.89877276e+01 -1.15580412e+00 4.47740102e+01 | 2.89877276e+01 -1.15580412e+00 4.47740102e+01 8 -1.06068059e+01 1.38485552e+01 -3.07804797e+01 | -1.06068059e+01 1.38485552e+01 -3.07804797e+01 9 -1.15723875e+01 -5.76583015e+00 -4.92691404e+01 | -1.15723875e+01 -5.76583015e+00 -4.92691404e+01 10 -6.80853425e+00 -6.92692091e+00 3.52756099e+01 | -6.80853425e+00 -6.92692091e+00 3.52756099e+01 11 2.89877276e+01 -1.15580412e+00 4.47740102e+01 | 2.89877276e+01 -1.15580412e+00 4.47740102e+01 12 -1.06068059e+01 1.38485552e+01 -3.07804797e+01 | -1.06068059e+01 1.38485552e+01 -3.07804797e+01 13 -1.15723875e+01 -5.76583015e+00 -4.92691404e+01 | -1.15723875e+01 -5.76583015e+00 -4.92691404e+01 14 -6.80853425e+00 -6.92692091e+00 3.52756099e+01 | -6.80853425e+00 -6.92692091e+00 3.52756099e+01 15 2.89877276e+01 -1.15580412e+00 4.47740102e+01 | 2.89877276e+01 -1.15580412e+00 4.47740102e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = 131.2012207920512 2^p V(r_1,...,r_N) = 131.20122079205112 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 3.62688823e+01 -5.30675451e+01 -3.18281276e+01 | 3.62688823e+01 -5.30675451e+01 -3.18281276e+01 1 -2.62190887e+01 4.90072375e+01 -9.35655298e+00 | -2.62190887e+01 4.90072375e+01 -9.35655298e+00 2 -4.90523067e+01 -5.60920094e+01 1.43788456e+01 | -4.90523067e+01 -5.60920094e+01 1.43788456e+01 3 3.90025131e+01 6.01523170e+01 2.68058350e+01 | 3.90025131e+01 6.01523170e+01 2.68058350e+01 4 3.62688823e+01 -5.30675451e+01 -3.18281276e+01 | 3.62688823e+01 -5.30675451e+01 -3.18281276e+01 5 -2.62190887e+01 4.90072375e+01 -9.35655298e+00 | -2.62190887e+01 4.90072375e+01 -9.35655298e+00 6 -4.90523067e+01 -5.60920094e+01 1.43788456e+01 | -4.90523067e+01 -5.60920094e+01 1.43788456e+01 7 3.90025131e+01 6.01523170e+01 2.68058350e+01 | 3.90025131e+01 6.01523170e+01 2.68058350e+01 8 3.62688823e+01 -5.30675451e+01 -3.18281276e+01 | 3.62688823e+01 -5.30675451e+01 -3.18281276e+01 9 -2.62190887e+01 4.90072375e+01 -9.35655298e+00 | -2.62190887e+01 4.90072375e+01 -9.35655298e+00 10 -4.90523067e+01 -5.60920094e+01 1.43788456e+01 | -4.90523067e+01 -5.60920094e+01 1.43788456e+01 11 3.90025131e+01 6.01523170e+01 2.68058350e+01 | 3.90025131e+01 6.01523170e+01 2.68058350e+01 12 3.62688823e+01 -5.30675451e+01 -3.18281276e+01 | 3.62688823e+01 -5.30675451e+01 -3.18281276e+01 13 -2.62190887e+01 4.90072375e+01 -9.35655298e+00 | -2.62190887e+01 4.90072375e+01 -9.35655298e+00 14 -4.90523067e+01 -5.60920094e+01 1.43788456e+01 | -4.90523067e+01 -5.60920094e+01 1.43788456e+01 15 3.90025131e+01 6.01523170e+01 2.68058350e+01 | 3.90025131e+01 6.01523170e+01 2.68058350e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = 32.985996930887886 2^p V(r_1,...,r_N) = 32.985996930887836 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 1.70839595e+01 -4.87458753e+01 -4.01353485e+01 | 1.70839595e+01 -4.87458753e+01 -4.01353485e+01 1 -3.45825444e+01 4.04331817e+01 -3.07021423e+01 | -3.45825444e+01 4.04331817e+01 -3.07021423e+01 2 -2.21872092e+01 -3.29906954e+01 3.90413965e+01 | -2.21872092e+01 -3.29906954e+01 3.90413965e+01 3 3.96857941e+01 4.13033891e+01 3.17960944e+01 | 3.96857941e+01 4.13033891e+01 3.17960944e+01 4 1.70839595e+01 -4.87458753e+01 -4.01353485e+01 | 1.70839595e+01 -4.87458753e+01 -4.01353485e+01 5 -3.45825444e+01 4.04331817e+01 -3.07021423e+01 | -3.45825444e+01 4.04331817e+01 -3.07021423e+01 6 -2.21872092e+01 -3.29906954e+01 3.90413965e+01 | -2.21872092e+01 -3.29906954e+01 3.90413965e+01 7 3.96857941e+01 4.13033891e+01 3.17960944e+01 | 3.96857941e+01 4.13033891e+01 3.17960944e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 110.64976629032853 2^p V(r_1,...,r_N) = 110.64976629032851 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 -2.78471642e+01 -1.98199731e+01 -8.25769164e+00 | -2.78471642e+01 -1.98199731e+01 -8.25769164e+00 1 3.01271582e+01 -3.07182718e+01 2.30523399e+01 | 3.01271582e+01 -3.07182718e+01 2.30523399e+01 2 4.66246278e+01 3.33792247e+01 -3.52304340e+01 | 4.66246278e+01 3.33792247e+01 -3.52304340e+01 3 -4.89046218e+01 1.71590202e+01 2.04357857e+01 | -4.89046218e+01 1.71590202e+01 2.04357857e+01 4 -2.78471642e+01 -1.98199731e+01 -8.25769164e+00 | -2.78471642e+01 -1.98199731e+01 -8.25769164e+00 5 3.01271582e+01 -3.07182718e+01 2.30523399e+01 | 3.01271582e+01 -3.07182718e+01 2.30523399e+01 6 4.66246278e+01 3.33792247e+01 -3.52304340e+01 | 4.66246278e+01 3.33792247e+01 -3.52304340e+01 7 -4.89046218e+01 1.71590202e+01 2.04357857e+01 | -4.89046218e+01 1.71590202e+01 2.04357857e+01 8 -2.78471642e+01 -1.98199731e+01 -8.25769164e+00 | -2.78471642e+01 -1.98199731e+01 -8.25769164e+00 9 3.01271582e+01 -3.07182718e+01 2.30523399e+01 | 3.01271582e+01 -3.07182718e+01 2.30523399e+01 10 4.66246278e+01 3.33792247e+01 -3.52304340e+01 | 4.66246278e+01 3.33792247e+01 -3.52304340e+01 11 -4.89046218e+01 1.71590202e+01 2.04357857e+01 | -4.89046218e+01 1.71590202e+01 2.04357857e+01 12 -2.78471642e+01 -1.98199731e+01 -8.25769164e+00 | -2.78471642e+01 -1.98199731e+01 -8.25769164e+00 13 3.01271582e+01 -3.07182718e+01 2.30523399e+01 | 3.01271582e+01 -3.07182718e+01 2.30523399e+01 14 4.66246278e+01 3.33792247e+01 -3.52304340e+01 | 4.66246278e+01 3.33792247e+01 -3.52304340e+01 15 -4.89046218e+01 1.71590202e+01 2.04357857e+01 | -4.89046218e+01 1.71590202e+01 2.04357857e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-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)) = 59.33373276686419 2^p V(r_1,...,r_N) = 59.3337327668642 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 -7.15882506e+01 -8.00451399e+00 -5.32814344e+01 | -7.15882506e+01 -8.00451399e+00 -5.32814344e+01 1 4.14473919e+01 4.10422805e+01 -4.68801004e+01 | 4.14473919e+01 4.10422805e+01 -4.68801004e+01 2 6.47179760e+01 -1.54379090e+01 6.65357577e+01 | 6.47179760e+01 -1.54379090e+01 6.65357577e+01 3 -3.45771172e+01 -1.75998574e+01 3.36257771e+01 | -3.45771172e+01 -1.75998574e+01 3.36257771e+01 4 -7.15882506e+01 -8.00451399e+00 -5.32814344e+01 | -7.15882506e+01 -8.00451399e+00 -5.32814344e+01 5 4.14473919e+01 4.10422805e+01 -4.68801004e+01 | 4.14473919e+01 4.10422805e+01 -4.68801004e+01 6 6.47179760e+01 -1.54379090e+01 6.65357577e+01 | 6.47179760e+01 -1.54379090e+01 6.65357577e+01 7 -3.45771172e+01 -1.75998574e+01 3.36257771e+01 | -3.45771172e+01 -1.75998574e+01 3.36257771e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = 95.5311552312984 2^p V(r_1,...,r_N) = 95.53115523129847 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 -4.75220054e+01 -5.00997371e+01 2.01133975e+01 | -4.75220054e+01 -5.00997371e+01 2.01133975e+01 1 5.75105087e+01 6.03106306e+01 -4.41264142e+01 | 5.75105087e+01 6.03106306e+01 -4.41264142e+01 2 6.87023731e+01 -7.29079431e+01 1.15304190e+01 | 6.87023731e+01 -7.29079431e+01 1.15304190e+01 3 -7.86908764e+01 6.26970496e+01 1.24825978e+01 | -7.86908764e+01 6.26970496e+01 1.24825978e+01 4 -4.75220054e+01 -5.00997371e+01 2.01133975e+01 | -4.75220054e+01 -5.00997371e+01 2.01133975e+01 5 5.75105087e+01 6.03106306e+01 -4.41264142e+01 | 5.75105087e+01 6.03106306e+01 -4.41264142e+01 6 6.87023731e+01 -7.29079431e+01 1.15304190e+01 | 6.87023731e+01 -7.29079431e+01 1.15304190e+01 7 -7.86908764e+01 6.26970496e+01 1.24825978e+01 | -7.86908764e+01 6.26970496e+01 1.24825978e+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)) = 419.88796687314874 2^p V(r_1,...,r_N) = 419.8879668731478 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 -4.16030880e+01 -8.22399974e+00 -2.06411763e+01 | -4.16030880e+01 -8.22399974e+00 -2.06411763e+01 1 1.97615874e+01 6.68725830e+00 -2.18295918e+00 | 1.97615874e+01 6.68725830e+00 -2.18295918e+00 2 3.43884973e+01 -1.00295624e+01 3.32222999e+01 | 3.43884973e+01 -1.00295624e+01 3.32222999e+01 3 -1.25469967e+01 1.15663039e+01 -1.03981644e+01 | -1.25469967e+01 1.15663039e+01 -1.03981644e+01 4 -4.16030880e+01 -8.22399974e+00 -2.06411763e+01 | -4.16030880e+01 -8.22399974e+00 -2.06411763e+01 5 1.97615874e+01 6.68725830e+00 -2.18295918e+00 | 1.97615874e+01 6.68725830e+00 -2.18295918e+00 6 3.43884973e+01 -1.00295624e+01 3.32222999e+01 | 3.43884973e+01 -1.00295624e+01 3.32222999e+01 7 -1.25469967e+01 1.15663039e+01 -1.03981644e+01 | -1.25469967e+01 1.15663039e+01 -1.03981644e+01 8 -4.16030880e+01 -8.22399974e+00 -2.06411763e+01 | -4.16030880e+01 -8.22399974e+00 -2.06411763e+01 9 1.97615874e+01 6.68725830e+00 -2.18295918e+00 | 1.97615874e+01 6.68725830e+00 -2.18295918e+00 10 3.43884973e+01 -1.00295624e+01 3.32222999e+01 | 3.43884973e+01 -1.00295624e+01 3.32222999e+01 11 -1.25469967e+01 1.15663039e+01 -1.03981644e+01 | -1.25469967e+01 1.15663039e+01 -1.03981644e+01 12 -4.16030880e+01 -8.22399974e+00 -2.06411763e+01 | -4.16030880e+01 -8.22399974e+00 -2.06411763e+01 13 1.97615874e+01 6.68725830e+00 -2.18295918e+00 | 1.97615874e+01 6.68725830e+00 -2.18295918e+00 14 3.43884973e+01 -1.00295624e+01 3.32222999e+01 | 3.43884973e+01 -1.00295624e+01 3.32222999e+01 15 -1.25469967e+01 1.15663039e+01 -1.03981644e+01 | -1.25469967e+01 1.15663039e+01 -1.03981644e+01 16 -4.16030880e+01 -8.22399974e+00 -2.06411763e+01 | -4.16030880e+01 -8.22399974e+00 -2.06411763e+01 17 1.97615874e+01 6.68725830e+00 -2.18295918e+00 | 1.97615874e+01 6.68725830e+00 -2.18295918e+00 18 3.43884973e+01 -1.00295624e+01 3.32222999e+01 | 3.43884973e+01 -1.00295624e+01 3.32222999e+01 19 -1.25469967e+01 1.15663039e+01 -1.03981644e+01 | -1.25469967e+01 1.15663039e+01 -1.03981644e+01 20 -4.16030880e+01 -8.22399974e+00 -2.06411763e+01 | -4.16030880e+01 -8.22399974e+00 -2.06411763e+01 21 1.97615874e+01 6.68725830e+00 -2.18295918e+00 | 1.97615874e+01 6.68725830e+00 -2.18295918e+00 22 3.43884973e+01 -1.00295624e+01 3.32222999e+01 | 3.43884973e+01 -1.00295624e+01 3.32222999e+01 23 -1.25469967e+01 1.15663039e+01 -1.03981644e+01 | -1.25469967e+01 1.15663039e+01 -1.03981644e+01 24 -4.16030880e+01 -8.22399974e+00 -2.06411763e+01 | -4.16030880e+01 -8.22399974e+00 -2.06411763e+01 25 1.97615874e+01 6.68725830e+00 -2.18295918e+00 | 1.97615874e+01 6.68725830e+00 -2.18295918e+00 26 3.43884973e+01 -1.00295624e+01 3.32222999e+01 | 3.43884973e+01 -1.00295624e+01 3.32222999e+01 27 -1.25469967e+01 1.15663039e+01 -1.03981644e+01 | -1.25469967e+01 1.15663039e+01 -1.03981644e+01 28 -4.16030880e+01 -8.22399974e+00 -2.06411763e+01 | -4.16030880e+01 -8.22399974e+00 -2.06411763e+01 29 1.97615874e+01 6.68725830e+00 -2.18295918e+00 | 1.97615874e+01 6.68725830e+00 -2.18295918e+00 30 3.43884973e+01 -1.00295624e+01 3.32222999e+01 | 3.43884973e+01 -1.00295624e+01 3.32222999e+01 31 -1.25469967e+01 1.15663039e+01 -1.03981644e+01 | -1.25469967e+01 1.15663039e+01 -1.03981644e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 221.86421503990252 2^p V(r_1,...,r_N) = 221.86421503990286 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 2.85174057e+00 -3.27222189e+01 -5.24716419e+01 | 2.85174057e+00 -3.27222189e+01 -5.24716419e+01 1 -1.32467124e+01 3.75332650e+01 -5.76345583e+01 | -1.32467124e+01 3.75332650e+01 -5.76345583e+01 2 1.41986577e+01 -3.88538036e+01 5.49531024e+01 | 1.41986577e+01 -3.88538036e+01 5.49531024e+01 3 -3.80368586e+00 3.40427575e+01 5.51530978e+01 | -3.80368586e+00 3.40427575e+01 5.51530978e+01 4 2.85174057e+00 -3.27222189e+01 -5.24716419e+01 | 2.85174057e+00 -3.27222189e+01 -5.24716419e+01 5 -1.32467124e+01 3.75332650e+01 -5.76345583e+01 | -1.32467124e+01 3.75332650e+01 -5.76345583e+01 6 1.41986577e+01 -3.88538036e+01 5.49531024e+01 | 1.41986577e+01 -3.88538036e+01 5.49531024e+01 7 -3.80368586e+00 3.40427575e+01 5.51530978e+01 | -3.80368586e+00 3.40427575e+01 5.51530978e+01 8 2.85174057e+00 -3.27222189e+01 -5.24716419e+01 | 2.85174057e+00 -3.27222189e+01 -5.24716419e+01 9 -1.32467124e+01 3.75332650e+01 -5.76345583e+01 | -1.32467124e+01 3.75332650e+01 -5.76345583e+01 10 1.41986577e+01 -3.88538036e+01 5.49531024e+01 | 1.41986577e+01 -3.88538036e+01 5.49531024e+01 11 -3.80368586e+00 3.40427575e+01 5.51530978e+01 | -3.80368586e+00 3.40427575e+01 5.51530978e+01 12 2.85174057e+00 -3.27222189e+01 -5.24716419e+01 | 2.85174057e+00 -3.27222189e+01 -5.24716419e+01 13 -1.32467124e+01 3.75332650e+01 -5.76345583e+01 | -1.32467124e+01 3.75332650e+01 -5.76345583e+01 14 1.41986577e+01 -3.88538036e+01 5.49531024e+01 | 1.41986577e+01 -3.88538036e+01 5.49531024e+01 15 -3.80368586e+00 3.40427575e+01 5.51530978e+01 | -3.80368586e+00 3.40427575e+01 5.51530978e+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)) = 270.2481903451646 2^p V(r_1,...,r_N) = 270.24819034516463 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 2.42477190e+01 -7.15383341e+01 -6.01243930e+01 | 2.42477190e+01 -7.15383341e+01 -6.01243930e+01 1 -1.14320246e+01 4.18976740e+01 -7.33717620e+00 | -1.14320246e+01 4.18976740e+01 -7.33717620e+00 2 -5.63957396e+01 -6.92371043e+01 2.25313650e+01 | -5.63957396e+01 -6.92371043e+01 2.25313650e+01 3 4.35800453e+01 9.88777644e+01 4.49302042e+01 | 4.35800453e+01 9.88777644e+01 4.49302042e+01 4 2.42477190e+01 -7.15383341e+01 -6.01243930e+01 | 2.42477190e+01 -7.15383341e+01 -6.01243930e+01 5 -1.14320246e+01 4.18976740e+01 -7.33717620e+00 | -1.14320246e+01 4.18976740e+01 -7.33717620e+00 6 -5.63957396e+01 -6.92371043e+01 2.25313650e+01 | -5.63957396e+01 -6.92371043e+01 2.25313650e+01 7 4.35800453e+01 9.88777644e+01 4.49302042e+01 | 4.35800453e+01 9.88777644e+01 4.49302042e+01 8 2.42477190e+01 -7.15383341e+01 -6.01243930e+01 | 2.42477190e+01 -7.15383341e+01 -6.01243930e+01 9 -1.14320246e+01 4.18976740e+01 -7.33717620e+00 | -1.14320246e+01 4.18976740e+01 -7.33717620e+00 10 -5.63957396e+01 -6.92371043e+01 2.25313650e+01 | -5.63957396e+01 -6.92371043e+01 2.25313650e+01 11 4.35800453e+01 9.88777644e+01 4.49302042e+01 | 4.35800453e+01 9.88777644e+01 4.49302042e+01 12 2.42477190e+01 -7.15383341e+01 -6.01243930e+01 | 2.42477190e+01 -7.15383341e+01 -6.01243930e+01 13 -1.14320246e+01 4.18976740e+01 -7.33717620e+00 | -1.14320246e+01 4.18976740e+01 -7.33717620e+00 14 -5.63957396e+01 -6.92371043e+01 2.25313650e+01 | -5.63957396e+01 -6.92371043e+01 2.25313650e+01 15 4.35800453e+01 9.88777644e+01 4.49302042e+01 | 4.35800453e+01 9.88777644e+01 4.49302042e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 39.5732346768116 2^p V(r_1,...,r_N) = 39.573234676811566 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 1.00706072e+01 -3.26757627e+01 -2.10892733e+01 | 1.00706072e+01 -3.26757627e+01 -2.10892733e+01 1 -1.67236880e+01 2.65292308e+01 -2.87516339e+01 | -1.67236880e+01 2.65292308e+01 -2.87516339e+01 2 4.85526927e+00 -1.97762929e+01 2.07626809e+01 | 4.85526927e+00 -1.97762929e+01 2.07626809e+01 3 1.79781150e+00 2.59228249e+01 2.90782263e+01 | 1.79781150e+00 2.59228249e+01 2.90782263e+01 4 1.00706072e+01 -3.26757627e+01 -2.10892733e+01 | 1.00706072e+01 -3.26757627e+01 -2.10892733e+01 5 -1.67236880e+01 2.65292308e+01 -2.87516339e+01 | -1.67236880e+01 2.65292308e+01 -2.87516339e+01 6 4.85526927e+00 -1.97762929e+01 2.07626809e+01 | 4.85526927e+00 -1.97762929e+01 2.07626809e+01 7 1.79781150e+00 2.59228249e+01 2.90782263e+01 | 1.79781150e+00 2.59228249e+01 2.90782263e+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)) = 202.35366649035873 2^p V(r_1,...,r_N) = 202.35366649035927 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 -5.39921793e+01 -7.46354673e+00 -3.01170476e+01 | -5.39921793e+01 -7.46354673e+00 -3.01170476e+01 1 4.03169364e+01 -2.41107158e+01 -1.12132680e+01 | 4.03169364e+01 -2.41107158e+01 -1.12132680e+01 2 5.27318611e+01 2.02411152e+01 3.47857670e+01 | 5.27318611e+01 2.02411152e+01 3.47857670e+01 3 -3.90566182e+01 1.13331473e+01 6.54454858e+00 | -3.90566182e+01 1.13331473e+01 6.54454858e+00 4 -5.39921793e+01 -7.46354673e+00 -3.01170476e+01 | -5.39921793e+01 -7.46354673e+00 -3.01170476e+01 5 4.03169364e+01 -2.41107158e+01 -1.12132680e+01 | 4.03169364e+01 -2.41107158e+01 -1.12132680e+01 6 5.27318611e+01 2.02411152e+01 3.47857670e+01 | 5.27318611e+01 2.02411152e+01 3.47857670e+01 7 -3.90566182e+01 1.13331473e+01 6.54454858e+00 | -3.90566182e+01 1.13331473e+01 6.54454858e+00 8 -5.39921793e+01 -7.46354673e+00 -3.01170476e+01 | -5.39921793e+01 -7.46354673e+00 -3.01170476e+01 9 4.03169364e+01 -2.41107158e+01 -1.12132680e+01 | 4.03169364e+01 -2.41107158e+01 -1.12132680e+01 10 5.27318611e+01 2.02411152e+01 3.47857670e+01 | 5.27318611e+01 2.02411152e+01 3.47857670e+01 11 -3.90566182e+01 1.13331473e+01 6.54454858e+00 | -3.90566182e+01 1.13331473e+01 6.54454858e+00 12 -5.39921793e+01 -7.46354673e+00 -3.01170476e+01 | -5.39921793e+01 -7.46354673e+00 -3.01170476e+01 13 4.03169364e+01 -2.41107158e+01 -1.12132680e+01 | 4.03169364e+01 -2.41107158e+01 -1.12132680e+01 14 5.27318611e+01 2.02411152e+01 3.47857670e+01 | 5.27318611e+01 2.02411152e+01 3.47857670e+01 15 -3.90566182e+01 1.13331473e+01 6.54454858e+00 | -3.90566182e+01 1.13331473e+01 6.54454858e+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)) = 46.784757552144164 2^p V(r_1,...,r_N) = 46.78475755214424 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 -2.25437469e+01 -2.47711292e+01 -3.84841581e+01 | -2.25437469e+01 -2.47711292e+01 -3.84841581e+01 1 3.86581374e+01 1.09039009e+01 -1.79180090e+01 | 3.86581374e+01 1.09039009e+01 -1.79180090e+01 2 2.10292733e+01 1.34779823e+00 2.73408908e+01 | 2.10292733e+01 1.34779823e+00 2.73408908e+01 3 -3.71436637e+01 1.25194301e+01 2.90612763e+01 | -3.71436637e+01 1.25194301e+01 2.90612763e+01 4 -2.25437469e+01 -2.47711292e+01 -3.84841581e+01 | -2.25437469e+01 -2.47711292e+01 -3.84841581e+01 5 3.86581374e+01 1.09039009e+01 -1.79180090e+01 | 3.86581374e+01 1.09039009e+01 -1.79180090e+01 6 2.10292733e+01 1.34779823e+00 2.73408908e+01 | 2.10292733e+01 1.34779823e+00 2.73408908e+01 7 -3.71436637e+01 1.25194301e+01 2.90612763e+01 | -3.71436637e+01 1.25194301e+01 2.90612763e+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)) = 55.29593198494158 2^p V(r_1,...,r_N) = 55.29593198494161 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 -2.46892814e+01 -3.85247320e+01 -2.32003275e+01 | -2.46892814e+01 -3.85247320e+01 -2.32003275e+01 1 1.90633283e+01 2.69516868e+01 -7.95576003e+00 | 1.90633283e+01 2.69516868e+01 -7.95576003e+00 2 4.71718990e+01 -2.74758846e+01 1.41750792e+01 | 4.71718990e+01 -2.74758846e+01 1.41750792e+01 3 -4.15459459e+01 3.90489297e+01 1.69810083e+01 | -4.15459459e+01 3.90489297e+01 1.69810083e+01 4 -2.46892814e+01 -3.85247320e+01 -2.32003275e+01 | -2.46892814e+01 -3.85247320e+01 -2.32003275e+01 5 1.90633283e+01 2.69516868e+01 -7.95576003e+00 | 1.90633283e+01 2.69516868e+01 -7.95576003e+00 6 4.71718990e+01 -2.74758846e+01 1.41750792e+01 | 4.71718990e+01 -2.74758846e+01 1.41750792e+01 7 -4.15459459e+01 3.90489297e+01 1.69810083e+01 | -4.15459459e+01 3.90489297e+01 1.69810083e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTT (Configuration in file "config-CSi-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -31.96633005872566 2^p V(r_1,...,r_N) = -31.966330058727024 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 -7.48168656e+00 -1.28269695e+01 -5.72729293e+00 | -7.48168656e+00 -1.28269695e+01 -5.72729293e+00 1 5.06949260e+00 2.08230185e+00 -1.35680917e+01 | 5.06949260e+00 2.08230185e+00 -1.35680917e+01 2 1.08183261e+01 5.37742387e+00 7.04456324e+00 | 1.08183261e+01 5.37742387e+00 7.04456324e+00 3 -8.40613216e+00 5.36724380e+00 1.22508214e+01 | -8.40613216e+00 5.36724380e+00 1.22508214e+01 4 -7.48168656e+00 -1.28269695e+01 -5.72729293e+00 | -7.48168656e+00 -1.28269695e+01 -5.72729293e+00 5 5.06949260e+00 2.08230185e+00 -1.35680917e+01 | 5.06949260e+00 2.08230185e+00 -1.35680917e+01 6 1.08183261e+01 5.37742387e+00 7.04456324e+00 | 1.08183261e+01 5.37742387e+00 7.04456324e+00 7 -8.40613216e+00 5.36724380e+00 1.22508214e+01 | -8.40613216e+00 5.36724380e+00 1.22508214e+01 8 -7.48168656e+00 -1.28269695e+01 -5.72729293e+00 | -7.48168656e+00 -1.28269695e+01 -5.72729293e+00 9 5.06949260e+00 2.08230185e+00 -1.35680917e+01 | 5.06949260e+00 2.08230185e+00 -1.35680917e+01 10 1.08183261e+01 5.37742387e+00 7.04456324e+00 | 1.08183261e+01 5.37742387e+00 7.04456324e+00 11 -8.40613216e+00 5.36724380e+00 1.22508214e+01 | -8.40613216e+00 5.36724380e+00 1.22508214e+01 12 -7.48168656e+00 -1.28269695e+01 -5.72729293e+00 | -7.48168656e+00 -1.28269695e+01 -5.72729293e+00 13 5.06949260e+00 2.08230185e+00 -1.35680917e+01 | 5.06949260e+00 2.08230185e+00 -1.35680917e+01 14 1.08183261e+01 5.37742387e+00 7.04456324e+00 | 1.08183261e+01 5.37742387e+00 7.04456324e+00 15 -8.40613216e+00 5.36724380e+00 1.22508214e+01 | -8.40613216e+00 5.36724380e+00 1.22508214e+01 16 -7.48168656e+00 -1.28269695e+01 -5.72729293e+00 | -7.48168656e+00 -1.28269695e+01 -5.72729293e+00 17 5.06949260e+00 2.08230185e+00 -1.35680917e+01 | 5.06949260e+00 2.08230185e+00 -1.35680917e+01 18 1.08183261e+01 5.37742387e+00 7.04456324e+00 | 1.08183261e+01 5.37742387e+00 7.04456324e+00 19 -8.40613216e+00 5.36724380e+00 1.22508214e+01 | -8.40613216e+00 5.36724380e+00 1.22508214e+01 20 -7.48168656e+00 -1.28269695e+01 -5.72729293e+00 | -7.48168656e+00 -1.28269695e+01 -5.72729293e+00 21 5.06949260e+00 2.08230185e+00 -1.35680917e+01 | 5.06949260e+00 2.08230185e+00 -1.35680917e+01 22 1.08183261e+01 5.37742387e+00 7.04456324e+00 | 1.08183261e+01 5.37742387e+00 7.04456324e+00 23 -8.40613216e+00 5.36724380e+00 1.22508214e+01 | -8.40613216e+00 5.36724380e+00 1.22508214e+01 24 -7.48168656e+00 -1.28269695e+01 -5.72729293e+00 | -7.48168656e+00 -1.28269695e+01 -5.72729293e+00 25 5.06949260e+00 2.08230185e+00 -1.35680917e+01 | 5.06949260e+00 2.08230185e+00 -1.35680917e+01 26 1.08183261e+01 5.37742387e+00 7.04456324e+00 | 1.08183261e+01 5.37742387e+00 7.04456324e+00 27 -8.40613216e+00 5.36724380e+00 1.22508214e+01 | -8.40613216e+00 5.36724380e+00 1.22508214e+01 28 -7.48168656e+00 -1.28269695e+01 -5.72729293e+00 | -7.48168656e+00 -1.28269695e+01 -5.72729293e+00 29 5.06949260e+00 2.08230185e+00 -1.35680917e+01 | 5.06949260e+00 2.08230185e+00 -1.35680917e+01 30 1.08183261e+01 5.37742387e+00 7.04456324e+00 | 1.08183261e+01 5.37742387e+00 7.04456324e+00 31 -8.40613216e+00 5.36724380e+00 1.22508214e+01 | -8.40613216e+00 5.36724380e+00 1.22508214e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TTF (Configuration in file "config-CSi-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)) = 0.5650312056973545 2^p V(r_1,...,r_N) = 0.5650312056972167 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 -2.47282939e+01 1.18084169e+01 -1.09324242e+01 | -2.47282939e+01 1.18084169e+01 -1.09324242e+01 1 2.01521606e+01 -1.17837671e+01 -7.51047897e+00 | 2.01521606e+01 -1.17837671e+01 -7.51047897e+00 2 6.40219028e+00 5.28878914e+00 1.07791594e+01 | 6.40219028e+00 5.28878914e+00 1.07791594e+01 3 -1.82605696e+00 -5.31343891e+00 7.66374376e+00 | -1.82605696e+00 -5.31343891e+00 7.66374376e+00 4 -2.47282939e+01 1.18084169e+01 -1.09324242e+01 | -2.47282939e+01 1.18084169e+01 -1.09324242e+01 5 2.01521606e+01 -1.17837671e+01 -7.51047897e+00 | 2.01521606e+01 -1.17837671e+01 -7.51047897e+00 6 6.40219028e+00 5.28878914e+00 1.07791594e+01 | 6.40219028e+00 5.28878914e+00 1.07791594e+01 7 -1.82605696e+00 -5.31343891e+00 7.66374376e+00 | -1.82605696e+00 -5.31343891e+00 7.66374376e+00 8 -2.47282939e+01 1.18084169e+01 -1.09324242e+01 | -2.47282939e+01 1.18084169e+01 -1.09324242e+01 9 2.01521606e+01 -1.17837671e+01 -7.51047897e+00 | 2.01521606e+01 -1.17837671e+01 -7.51047897e+00 10 6.40219028e+00 5.28878914e+00 1.07791594e+01 | 6.40219028e+00 5.28878914e+00 1.07791594e+01 11 -1.82605696e+00 -5.31343891e+00 7.66374376e+00 | -1.82605696e+00 -5.31343891e+00 7.66374376e+00 12 -2.47282939e+01 1.18084169e+01 -1.09324242e+01 | -2.47282939e+01 1.18084169e+01 -1.09324242e+01 13 2.01521606e+01 -1.17837671e+01 -7.51047897e+00 | 2.01521606e+01 -1.17837671e+01 -7.51047897e+00 14 6.40219028e+00 5.28878914e+00 1.07791594e+01 | 6.40219028e+00 5.28878914e+00 1.07791594e+01 15 -1.82605696e+00 -5.31343891e+00 7.66374376e+00 | -1.82605696e+00 -5.31343891e+00 7.66374376e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFT (Configuration in file "config-CSi-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)) = -0.7616254414221673 2^p V(r_1,...,r_N) = -0.7616254414218897 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 -1.77681281e+01 -5.81555357e+00 -1.85908884e+01 | -1.77681281e+01 -5.81555357e+00 -1.85908884e+01 1 6.42418720e+00 8.50002393e+00 -2.67609797e+00 | 6.42418720e+00 8.50002393e+00 -2.67609797e+00 2 1.27717080e+01 -5.69441010e+00 2.01195928e+01 | 1.27717080e+01 -5.69441010e+00 2.01195928e+01 3 -1.42776714e+00 3.00993975e+00 1.14739356e+00 | -1.42776714e+00 3.00993975e+00 1.14739356e+00 4 -1.77681281e+01 -5.81555357e+00 -1.85908884e+01 | -1.77681281e+01 -5.81555357e+00 -1.85908884e+01 5 6.42418720e+00 8.50002393e+00 -2.67609797e+00 | 6.42418720e+00 8.50002393e+00 -2.67609797e+00 6 1.27717080e+01 -5.69441010e+00 2.01195928e+01 | 1.27717080e+01 -5.69441010e+00 2.01195928e+01 7 -1.42776714e+00 3.00993975e+00 1.14739356e+00 | -1.42776714e+00 3.00993975e+00 1.14739356e+00 8 -1.77681281e+01 -5.81555357e+00 -1.85908884e+01 | -1.77681281e+01 -5.81555357e+00 -1.85908884e+01 9 6.42418720e+00 8.50002393e+00 -2.67609797e+00 | 6.42418720e+00 8.50002393e+00 -2.67609797e+00 10 1.27717080e+01 -5.69441010e+00 2.01195928e+01 | 1.27717080e+01 -5.69441010e+00 2.01195928e+01 11 -1.42776714e+00 3.00993975e+00 1.14739356e+00 | -1.42776714e+00 3.00993975e+00 1.14739356e+00 12 -1.77681281e+01 -5.81555357e+00 -1.85908884e+01 | -1.77681281e+01 -5.81555357e+00 -1.85908884e+01 13 6.42418720e+00 8.50002393e+00 -2.67609797e+00 | 6.42418720e+00 8.50002393e+00 -2.67609797e+00 14 1.27717080e+01 -5.69441010e+00 2.01195928e+01 | 1.27717080e+01 -5.69441010e+00 2.01195928e+01 15 -1.42776714e+00 3.00993975e+00 1.14739356e+00 | -1.42776714e+00 3.00993975e+00 1.14739356e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = TFF (Configuration in file "config-CSi-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)) = -3.45430160357298 2^p V(r_1,...,r_N) = -3.454301603572988 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 1.42384179e+01 -2.05538440e+01 -4.81214391e+00 | 1.42384179e+01 -2.05538440e+01 -4.81214391e+00 1 -8.33631019e+00 2.58052094e+01 -9.14427080e+00 | -8.33631019e+00 2.58052094e+01 -9.14427080e+00 2 -7.01080934e+00 -8.65347620e+00 1.22429256e+01 | -7.01080934e+00 -8.65347620e+00 1.22429256e+01 3 1.10870165e+00 3.40211081e+00 1.71348914e+00 | 1.10870165e+00 3.40211081e+00 1.71348914e+00 4 1.42384179e+01 -2.05538440e+01 -4.81214391e+00 | 1.42384179e+01 -2.05538440e+01 -4.81214391e+00 5 -8.33631019e+00 2.58052094e+01 -9.14427080e+00 | -8.33631019e+00 2.58052094e+01 -9.14427080e+00 6 -7.01080934e+00 -8.65347620e+00 1.22429256e+01 | -7.01080934e+00 -8.65347620e+00 1.22429256e+01 7 1.10870165e+00 3.40211081e+00 1.71348914e+00 | 1.10870165e+00 3.40211081e+00 1.71348914e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTT (Configuration in file "config-CSi-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26.738926546302896 2^p V(r_1,...,r_N) = 26.738926546303098 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 -3.89324159e+01 -1.35084898e+01 -1.23644317e+01 | -3.89324159e+01 -1.35084898e+01 -1.23644317e+01 1 1.60045266e+01 1.82500446e+01 -3.14784262e+00 | 1.60045266e+01 1.82500446e+01 -3.14784262e+00 2 3.61609725e+01 -1.27968080e+01 1.32455056e+01 | 3.61609725e+01 -1.27968080e+01 1.32455056e+01 3 -1.32330833e+01 8.05525324e+00 2.26676878e+00 | -1.32330833e+01 8.05525324e+00 2.26676878e+00 4 -3.89324159e+01 -1.35084898e+01 -1.23644317e+01 | -3.89324159e+01 -1.35084898e+01 -1.23644317e+01 5 1.60045266e+01 1.82500446e+01 -3.14784262e+00 | 1.60045266e+01 1.82500446e+01 -3.14784262e+00 6 3.61609725e+01 -1.27968080e+01 1.32455056e+01 | 3.61609725e+01 -1.27968080e+01 1.32455056e+01 7 -1.32330833e+01 8.05525324e+00 2.26676878e+00 | -1.32330833e+01 8.05525324e+00 2.26676878e+00 8 -3.89324159e+01 -1.35084898e+01 -1.23644317e+01 | -3.89324159e+01 -1.35084898e+01 -1.23644317e+01 9 1.60045266e+01 1.82500446e+01 -3.14784262e+00 | 1.60045266e+01 1.82500446e+01 -3.14784262e+00 10 3.61609725e+01 -1.27968080e+01 1.32455056e+01 | 3.61609725e+01 -1.27968080e+01 1.32455056e+01 11 -1.32330833e+01 8.05525324e+00 2.26676878e+00 | -1.32330833e+01 8.05525324e+00 2.26676878e+00 12 -3.89324159e+01 -1.35084898e+01 -1.23644317e+01 | -3.89324159e+01 -1.35084898e+01 -1.23644317e+01 13 1.60045266e+01 1.82500446e+01 -3.14784262e+00 | 1.60045266e+01 1.82500446e+01 -3.14784262e+00 14 3.61609725e+01 -1.27968080e+01 1.32455056e+01 | 3.61609725e+01 -1.27968080e+01 1.32455056e+01 15 -1.32330833e+01 8.05525324e+00 2.26676878e+00 | -1.32330833e+01 8.05525324e+00 2.26676878e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FTF (Configuration in file "config-CSi-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)) = -12.25864747150652 2^p V(r_1,...,r_N) = -12.25864747150662 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 -3.48845086e+00 2.49903947e+00 -5.32823043e+00 | -3.48845086e+00 2.49903947e+00 -5.32823043e+00 1 5.89982556e+00 2.81417942e+00 -1.31653380e+01 | 5.89982556e+00 2.81417942e+00 -1.31653380e+01 2 9.24889553e+00 -1.15503775e+01 1.33667064e+01 | 9.24889553e+00 -1.15503775e+01 1.33667064e+01 3 -1.16602702e+01 6.23715855e+00 5.12686206e+00 | -1.16602702e+01 6.23715855e+00 5.12686206e+00 4 -3.48845086e+00 2.49903947e+00 -5.32823043e+00 | -3.48845086e+00 2.49903947e+00 -5.32823043e+00 5 5.89982556e+00 2.81417942e+00 -1.31653380e+01 | 5.89982556e+00 2.81417942e+00 -1.31653380e+01 6 9.24889553e+00 -1.15503775e+01 1.33667064e+01 | 9.24889553e+00 -1.15503775e+01 1.33667064e+01 7 -1.16602702e+01 6.23715855e+00 5.12686206e+00 | -1.16602702e+01 6.23715855e+00 5.12686206e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Si, PBC = FFT (Configuration in file "config-CSi-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)) = -4.895487579224643 2^p V(r_1,...,r_N) = -4.895487579224567 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 -4.49073877e+00 -4.27708370e+00 2.40716611e+00 | -4.49073877e+00 -4.27708370e+00 2.40716611e+00 1 7.82339671e+00 2.27409237e+01 -1.84792101e+01 | 7.82339671e+00 2.27409237e+01 -1.84792101e+01 2 2.80456343e+00 -2.68406573e+01 1.04645172e+01 | 2.80456343e+00 -2.68406573e+01 1.04645172e+01 3 -6.13722137e+00 8.37681732e+00 5.60752676e+00 | -6.13722137e+00 8.37681732e+00 5.60752676e+00 4 -4.49073877e+00 -4.27708370e+00 2.40716611e+00 | -4.49073877e+00 -4.27708370e+00 2.40716611e+00 5 7.82339671e+00 2.27409237e+01 -1.84792101e+01 | 7.82339671e+00 2.27409237e+01 -1.84792101e+01 6 2.80456343e+00 -2.68406573e+01 1.04645172e+01 | 2.80456343e+00 -2.68406573e+01 1.04645172e+01 7 -6.13722137e+00 8.37681732e+00 5.60752676e+00 | -6.13722137e+00 8.37681732e+00 5.60752676e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-11-29 18:29:25) ===