Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-30 10:16:11) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_000 Supported species : Al Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-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)) = 98.18903014012199 2^p V(r_1,...,r_N) = 98.18903014012224 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.15057450e+00 -9.23389498e+00 3.00559511e+00 | 8.15057450e+00 -9.23389498e+00 3.00559511e+00 1 -9.07516869e+00 8.02042783e+00 6.10463102e-01 | -9.07516869e+00 8.02042783e+00 6.10463102e-01 2 -5.27435888e+00 -4.60470946e+00 -4.62283317e+00 | -5.27435888e+00 -4.60470946e+00 -4.62283317e+00 3 6.19895306e+00 5.81817661e+00 1.00677496e+00 | 6.19895306e+00 5.81817661e+00 1.00677496e+00 4 8.15057450e+00 -9.23389498e+00 3.00559511e+00 | 8.15057450e+00 -9.23389498e+00 3.00559511e+00 5 -9.07516869e+00 8.02042783e+00 6.10463102e-01 | -9.07516869e+00 8.02042783e+00 6.10463102e-01 6 -5.27435888e+00 -4.60470946e+00 -4.62283317e+00 | -5.27435888e+00 -4.60470946e+00 -4.62283317e+00 7 6.19895306e+00 5.81817661e+00 1.00677496e+00 | 6.19895306e+00 5.81817661e+00 1.00677496e+00 8 8.15057450e+00 -9.23389498e+00 3.00559511e+00 | 8.15057450e+00 -9.23389498e+00 3.00559511e+00 9 -9.07516869e+00 8.02042783e+00 6.10463102e-01 | -9.07516869e+00 8.02042783e+00 6.10463102e-01 10 -5.27435888e+00 -4.60470946e+00 -4.62283317e+00 | -5.27435888e+00 -4.60470946e+00 -4.62283317e+00 11 6.19895306e+00 5.81817661e+00 1.00677496e+00 | 6.19895306e+00 5.81817661e+00 1.00677496e+00 12 8.15057450e+00 -9.23389498e+00 3.00559511e+00 | 8.15057450e+00 -9.23389498e+00 3.00559511e+00 13 -9.07516869e+00 8.02042783e+00 6.10463102e-01 | -9.07516869e+00 8.02042783e+00 6.10463102e-01 14 -5.27435888e+00 -4.60470946e+00 -4.62283317e+00 | -5.27435888e+00 -4.60470946e+00 -4.62283317e+00 15 6.19895306e+00 5.81817661e+00 1.00677496e+00 | 6.19895306e+00 5.81817661e+00 1.00677496e+00 16 8.15057450e+00 -9.23389498e+00 3.00559511e+00 | 8.15057450e+00 -9.23389498e+00 3.00559511e+00 17 -9.07516869e+00 8.02042783e+00 6.10463102e-01 | -9.07516869e+00 8.02042783e+00 6.10463102e-01 18 -5.27435888e+00 -4.60470946e+00 -4.62283317e+00 | -5.27435888e+00 -4.60470946e+00 -4.62283317e+00 19 6.19895306e+00 5.81817661e+00 1.00677496e+00 | 6.19895306e+00 5.81817661e+00 1.00677496e+00 20 8.15057450e+00 -9.23389498e+00 3.00559511e+00 | 8.15057450e+00 -9.23389498e+00 3.00559511e+00 21 -9.07516869e+00 8.02042783e+00 6.10463102e-01 | -9.07516869e+00 8.02042783e+00 6.10463102e-01 22 -5.27435888e+00 -4.60470946e+00 -4.62283317e+00 | -5.27435888e+00 -4.60470946e+00 -4.62283317e+00 23 6.19895306e+00 5.81817661e+00 1.00677496e+00 | 6.19895306e+00 5.81817661e+00 1.00677496e+00 24 8.15057450e+00 -9.23389498e+00 3.00559511e+00 | 8.15057450e+00 -9.23389498e+00 3.00559511e+00 25 -9.07516869e+00 8.02042783e+00 6.10463102e-01 | -9.07516869e+00 8.02042783e+00 6.10463102e-01 26 -5.27435888e+00 -4.60470946e+00 -4.62283317e+00 | -5.27435888e+00 -4.60470946e+00 -4.62283317e+00 27 6.19895306e+00 5.81817661e+00 1.00677496e+00 | 6.19895306e+00 5.81817661e+00 1.00677496e+00 28 8.15057450e+00 -9.23389498e+00 3.00559511e+00 | 8.15057450e+00 -9.23389498e+00 3.00559511e+00 29 -9.07516869e+00 8.02042783e+00 6.10463102e-01 | -9.07516869e+00 8.02042783e+00 6.10463102e-01 30 -5.27435888e+00 -4.60470946e+00 -4.62283317e+00 | -5.27435888e+00 -4.60470946e+00 -4.62283317e+00 31 6.19895306e+00 5.81817661e+00 1.00677496e+00 | 6.19895306e+00 5.81817661e+00 1.00677496e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-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)) = 39.145483722140035 2^p V(r_1,...,r_N) = 39.145483722140085 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.28381892e+00 1.41182600e+01 -1.39512139e+01 | 8.28381892e+00 1.41182600e+01 -1.39512139e+01 1 -9.60685843e+00 -8.29318877e+00 -1.74448004e+01 | -9.60685843e+00 -8.29318877e+00 -1.74448004e+01 2 -6.74055763e+00 -4.96339386e+00 9.82259907e+00 | -6.74055763e+00 -4.96339386e+00 9.82259907e+00 3 8.06359713e+00 -8.61677369e-01 2.15734153e+01 | 8.06359713e+00 -8.61677369e-01 2.15734153e+01 4 8.28381892e+00 1.41182600e+01 -1.39512139e+01 | 8.28381892e+00 1.41182600e+01 -1.39512139e+01 5 -9.60685843e+00 -8.29318877e+00 -1.74448004e+01 | -9.60685843e+00 -8.29318877e+00 -1.74448004e+01 6 -6.74055763e+00 -4.96339386e+00 9.82259907e+00 | -6.74055763e+00 -4.96339386e+00 9.82259907e+00 7 8.06359713e+00 -8.61677369e-01 2.15734153e+01 | 8.06359713e+00 -8.61677369e-01 2.15734153e+01 8 8.28381892e+00 1.41182600e+01 -1.39512139e+01 | 8.28381892e+00 1.41182600e+01 -1.39512139e+01 9 -9.60685843e+00 -8.29318877e+00 -1.74448004e+01 | -9.60685843e+00 -8.29318877e+00 -1.74448004e+01 10 -6.74055763e+00 -4.96339386e+00 9.82259907e+00 | -6.74055763e+00 -4.96339386e+00 9.82259907e+00 11 8.06359713e+00 -8.61677369e-01 2.15734153e+01 | 8.06359713e+00 -8.61677369e-01 2.15734153e+01 12 8.28381892e+00 1.41182600e+01 -1.39512139e+01 | 8.28381892e+00 1.41182600e+01 -1.39512139e+01 13 -9.60685843e+00 -8.29318877e+00 -1.74448004e+01 | -9.60685843e+00 -8.29318877e+00 -1.74448004e+01 14 -6.74055763e+00 -4.96339386e+00 9.82259907e+00 | -6.74055763e+00 -4.96339386e+00 9.82259907e+00 15 8.06359713e+00 -8.61677369e-01 2.15734153e+01 | 8.06359713e+00 -8.61677369e-01 2.15734153e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-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)) = 39.32492176157013 2^p V(r_1,...,r_N) = 39.32492176157005 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 9.24962850e+00 -1.46862922e+01 -7.27754991e+00 | 9.24962850e+00 -1.46862922e+01 -7.27754991e+00 1 -9.79864666e+00 1.55539293e+01 -2.43108926e+00 | -9.79864666e+00 1.55539293e+01 -2.43108926e+00 2 -9.35883559e+00 -1.68746224e+01 4.43548789e+00 | -9.35883559e+00 -1.68746224e+01 4.43548789e+00 3 9.90785375e+00 1.60069853e+01 5.27315127e+00 | 9.90785375e+00 1.60069853e+01 5.27315127e+00 4 9.24962850e+00 -1.46862922e+01 -7.27754991e+00 | 9.24962850e+00 -1.46862922e+01 -7.27754991e+00 5 -9.79864666e+00 1.55539293e+01 -2.43108926e+00 | -9.79864666e+00 1.55539293e+01 -2.43108926e+00 6 -9.35883559e+00 -1.68746224e+01 4.43548789e+00 | -9.35883559e+00 -1.68746224e+01 4.43548789e+00 7 9.90785375e+00 1.60069853e+01 5.27315127e+00 | 9.90785375e+00 1.60069853e+01 5.27315127e+00 8 9.24962850e+00 -1.46862922e+01 -7.27754991e+00 | 9.24962850e+00 -1.46862922e+01 -7.27754991e+00 9 -9.79864666e+00 1.55539293e+01 -2.43108926e+00 | -9.79864666e+00 1.55539293e+01 -2.43108926e+00 10 -9.35883559e+00 -1.68746224e+01 4.43548789e+00 | -9.35883559e+00 -1.68746224e+01 4.43548789e+00 11 9.90785375e+00 1.60069853e+01 5.27315127e+00 | 9.90785375e+00 1.60069853e+01 5.27315127e+00 12 9.24962850e+00 -1.46862922e+01 -7.27754991e+00 | 9.24962850e+00 -1.46862922e+01 -7.27754991e+00 13 -9.79864666e+00 1.55539293e+01 -2.43108926e+00 | -9.79864666e+00 1.55539293e+01 -2.43108926e+00 14 -9.35883559e+00 -1.68746224e+01 4.43548789e+00 | -9.35883559e+00 -1.68746224e+01 4.43548789e+00 15 9.90785375e+00 1.60069853e+01 5.27315127e+00 | 9.90785375e+00 1.60069853e+01 5.27315127e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-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)) = 10.652922183536381 2^p V(r_1,...,r_N) = 10.652922183536392 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 6.84867933e+00 -1.49429601e+01 -1.15615486e+01 | 6.84867933e+00 -1.49429601e+01 -1.15615486e+01 1 -8.63601959e+00 1.40129974e+01 -1.11240392e+01 | -8.63601959e+00 1.40129974e+01 -1.11240392e+01 2 -7.35007168e+00 -1.21373526e+01 1.25670262e+01 | -7.35007168e+00 -1.21373526e+01 1.25670262e+01 3 9.13741195e+00 1.30673153e+01 1.01185616e+01 | 9.13741195e+00 1.30673153e+01 1.01185616e+01 4 6.84867933e+00 -1.49429601e+01 -1.15615486e+01 | 6.84867933e+00 -1.49429601e+01 -1.15615486e+01 5 -8.63601959e+00 1.40129974e+01 -1.11240392e+01 | -8.63601959e+00 1.40129974e+01 -1.11240392e+01 6 -7.35007168e+00 -1.21373526e+01 1.25670262e+01 | -7.35007168e+00 -1.21373526e+01 1.25670262e+01 7 9.13741195e+00 1.30673153e+01 1.01185616e+01 | 9.13741195e+00 1.30673153e+01 1.01185616e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-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)) = 38.886393003353916 2^p V(r_1,...,r_N) = 38.88639300335397 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 -1.21724001e+01 5.07344549e-01 -2.64799596e+00 | -1.21724001e+01 5.07344549e-01 -2.64799596e+00 1 1.24162866e+01 -1.07646658e+01 6.38080029e+00 | 1.24162866e+01 -1.07646658e+01 6.38080029e+00 2 1.34815159e+01 1.11860085e+01 -1.06716742e+01 | 1.34815159e+01 1.11860085e+01 -1.06716742e+01 3 -1.37254024e+01 -9.28687242e-01 6.93886985e+00 | -1.37254024e+01 -9.28687242e-01 6.93886985e+00 4 -1.21724001e+01 5.07344549e-01 -2.64799596e+00 | -1.21724001e+01 5.07344549e-01 -2.64799596e+00 5 1.24162866e+01 -1.07646658e+01 6.38080029e+00 | 1.24162866e+01 -1.07646658e+01 6.38080029e+00 6 1.34815159e+01 1.11860085e+01 -1.06716742e+01 | 1.34815159e+01 1.11860085e+01 -1.06716742e+01 7 -1.37254024e+01 -9.28687242e-01 6.93886985e+00 | -1.37254024e+01 -9.28687242e-01 6.93886985e+00 8 -1.21724001e+01 5.07344549e-01 -2.64799596e+00 | -1.21724001e+01 5.07344549e-01 -2.64799596e+00 9 1.24162866e+01 -1.07646658e+01 6.38080029e+00 | 1.24162866e+01 -1.07646658e+01 6.38080029e+00 10 1.34815159e+01 1.11860085e+01 -1.06716742e+01 | 1.34815159e+01 1.11860085e+01 -1.06716742e+01 11 -1.37254024e+01 -9.28687242e-01 6.93886985e+00 | -1.37254024e+01 -9.28687242e-01 6.93886985e+00 12 -1.21724001e+01 5.07344549e-01 -2.64799596e+00 | -1.21724001e+01 5.07344549e-01 -2.64799596e+00 13 1.24162866e+01 -1.07646658e+01 6.38080029e+00 | 1.24162866e+01 -1.07646658e+01 6.38080029e+00 14 1.34815159e+01 1.11860085e+01 -1.06716742e+01 | 1.34815159e+01 1.11860085e+01 -1.06716742e+01 15 -1.37254024e+01 -9.28687242e-01 6.93886985e+00 | -1.37254024e+01 -9.28687242e-01 6.93886985e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-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)) = 18.927349266844953 2^p V(r_1,...,r_N) = 18.927349266844963 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 -1.80025917e+01 -5.63683293e+00 -1.50521666e+01 | -1.80025917e+01 -5.63683293e+00 -1.50521666e+01 1 1.43624050e+01 1.16553002e+01 -1.72007672e+01 | 1.43624050e+01 1.16553002e+01 -1.72007672e+01 2 1.49327433e+01 -8.78551019e+00 1.90896509e+01 | 1.49327433e+01 -8.78551019e+00 1.90896509e+01 3 -1.12925566e+01 2.76704296e+00 1.31632829e+01 | -1.12925566e+01 2.76704296e+00 1.31632829e+01 4 -1.80025917e+01 -5.63683293e+00 -1.50521666e+01 | -1.80025917e+01 -5.63683293e+00 -1.50521666e+01 5 1.43624050e+01 1.16553002e+01 -1.72007672e+01 | 1.43624050e+01 1.16553002e+01 -1.72007672e+01 6 1.49327433e+01 -8.78551019e+00 1.90896509e+01 | 1.49327433e+01 -8.78551019e+00 1.90896509e+01 7 -1.12925566e+01 2.76704296e+00 1.31632829e+01 | -1.12925566e+01 2.76704296e+00 1.31632829e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-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)) = 0.6388594638556716 2^p V(r_1,...,r_N) = 0.6388594638556762 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 -7.84073179e+00 -8.70437810e+00 2.12222443e+00 | -7.84073179e+00 -8.70437810e+00 2.12222443e+00 1 7.02543632e+00 9.82743679e+00 -3.11673151e+00 | 7.02543632e+00 9.82743679e+00 -3.11673151e+00 2 8.62542023e+00 -1.13101051e+01 2.79369922e+00 | 8.62542023e+00 -1.13101051e+01 2.79369922e+00 3 -7.81012475e+00 1.01870464e+01 -1.79919214e+00 | -7.81012475e+00 1.01870464e+01 -1.79919214e+00 4 -7.84073179e+00 -8.70437810e+00 2.12222443e+00 | -7.84073179e+00 -8.70437810e+00 2.12222443e+00 5 7.02543632e+00 9.82743679e+00 -3.11673151e+00 | 7.02543632e+00 9.82743679e+00 -3.11673151e+00 6 8.62542023e+00 -1.13101051e+01 2.79369922e+00 | 8.62542023e+00 -1.13101051e+01 2.79369922e+00 7 -7.81012475e+00 1.01870464e+01 -1.79919214e+00 | -7.81012475e+00 1.01870464e+01 -1.79919214e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.32086788502187685 2^p V(r_1,...,r_N) = 0.32086788502195407 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 -1.78710645e+01 -2.42305352e+01 -1.72463319e+01 | -1.78710645e+01 -2.42305352e+01 -1.72463319e+01 1 2.05542507e+01 1.38707811e+01 -7.09041874e+00 | 2.05542507e+01 1.38707811e+01 -7.09041874e+00 2 9.74594261e+00 -6.68113989e+00 9.82775896e+00 | 9.74594261e+00 -6.68113989e+00 9.82775896e+00 3 -1.24291288e+01 1.70408940e+01 1.45089916e+01 | -1.24291288e+01 1.70408940e+01 1.45089916e+01 4 -1.78710645e+01 -2.42305352e+01 -1.72463319e+01 | -1.78710645e+01 -2.42305352e+01 -1.72463319e+01 5 2.05542507e+01 1.38707811e+01 -7.09041874e+00 | 2.05542507e+01 1.38707811e+01 -7.09041874e+00 6 9.74594261e+00 -6.68113989e+00 9.82775896e+00 | 9.74594261e+00 -6.68113989e+00 9.82775896e+00 7 -1.24291288e+01 1.70408940e+01 1.45089916e+01 | -1.24291288e+01 1.70408940e+01 1.45089916e+01 8 -1.78710645e+01 -2.42305352e+01 -1.72463319e+01 | -1.78710645e+01 -2.42305352e+01 -1.72463319e+01 9 2.05542507e+01 1.38707811e+01 -7.09041874e+00 | 2.05542507e+01 1.38707811e+01 -7.09041874e+00 10 9.74594261e+00 -6.68113989e+00 9.82775896e+00 | 9.74594261e+00 -6.68113989e+00 9.82775896e+00 11 -1.24291288e+01 1.70408940e+01 1.45089916e+01 | -1.24291288e+01 1.70408940e+01 1.45089916e+01 12 -1.78710645e+01 -2.42305352e+01 -1.72463319e+01 | -1.78710645e+01 -2.42305352e+01 -1.72463319e+01 13 2.05542507e+01 1.38707811e+01 -7.09041874e+00 | 2.05542507e+01 1.38707811e+01 -7.09041874e+00 14 9.74594261e+00 -6.68113989e+00 9.82775896e+00 | 9.74594261e+00 -6.68113989e+00 9.82775896e+00 15 -1.24291288e+01 1.70408940e+01 1.45089916e+01 | -1.24291288e+01 1.70408940e+01 1.45089916e+01 16 -1.78710645e+01 -2.42305352e+01 -1.72463319e+01 | -1.78710645e+01 -2.42305352e+01 -1.72463319e+01 17 2.05542507e+01 1.38707811e+01 -7.09041874e+00 | 2.05542507e+01 1.38707811e+01 -7.09041874e+00 18 9.74594261e+00 -6.68113989e+00 9.82775896e+00 | 9.74594261e+00 -6.68113989e+00 9.82775896e+00 19 -1.24291288e+01 1.70408940e+01 1.45089916e+01 | -1.24291288e+01 1.70408940e+01 1.45089916e+01 20 -1.78710645e+01 -2.42305352e+01 -1.72463319e+01 | -1.78710645e+01 -2.42305352e+01 -1.72463319e+01 21 2.05542507e+01 1.38707811e+01 -7.09041874e+00 | 2.05542507e+01 1.38707811e+01 -7.09041874e+00 22 9.74594261e+00 -6.68113989e+00 9.82775896e+00 | 9.74594261e+00 -6.68113989e+00 9.82775896e+00 23 -1.24291288e+01 1.70408940e+01 1.45089916e+01 | -1.24291288e+01 1.70408940e+01 1.45089916e+01 24 -1.78710645e+01 -2.42305352e+01 -1.72463319e+01 | -1.78710645e+01 -2.42305352e+01 -1.72463319e+01 25 2.05542507e+01 1.38707811e+01 -7.09041874e+00 | 2.05542507e+01 1.38707811e+01 -7.09041874e+00 26 9.74594261e+00 -6.68113989e+00 9.82775896e+00 | 9.74594261e+00 -6.68113989e+00 9.82775896e+00 27 -1.24291288e+01 1.70408940e+01 1.45089916e+01 | -1.24291288e+01 1.70408940e+01 1.45089916e+01 28 -1.78710645e+01 -2.42305352e+01 -1.72463319e+01 | -1.78710645e+01 -2.42305352e+01 -1.72463319e+01 29 2.05542507e+01 1.38707811e+01 -7.09041874e+00 | 2.05542507e+01 1.38707811e+01 -7.09041874e+00 30 9.74594261e+00 -6.68113989e+00 9.82775896e+00 | 9.74594261e+00 -6.68113989e+00 9.82775896e+00 31 -1.24291288e+01 1.70408940e+01 1.45089916e+01 | -1.24291288e+01 1.70408940e+01 1.45089916e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = 65.92341877697429 2^p V(r_1,...,r_N) = 65.92341877697433 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 1.67108790e+01 2.22738369e+01 -2.77324420e+01 | 1.67108790e+01 2.22738369e+01 -2.77324420e+01 1 -1.77615888e+01 -1.93087284e+01 -2.71397297e+01 | -1.77615888e+01 -1.93087284e+01 -2.71397297e+01 2 -6.58034262e+01 6.96002547e+01 3.42382608e+01 | -6.58034262e+01 6.96002547e+01 3.42382608e+01 3 6.68541359e+01 -7.25653632e+01 2.06339109e+01 | 6.68541359e+01 -7.25653632e+01 2.06339109e+01 4 1.67108790e+01 2.22738369e+01 -2.77324420e+01 | 1.67108790e+01 2.22738369e+01 -2.77324420e+01 5 -1.77615888e+01 -1.93087284e+01 -2.71397297e+01 | -1.77615888e+01 -1.93087284e+01 -2.71397297e+01 6 -6.58034262e+01 6.96002547e+01 3.42382608e+01 | -6.58034262e+01 6.96002547e+01 3.42382608e+01 7 6.68541359e+01 -7.25653632e+01 2.06339109e+01 | 6.68541359e+01 -7.25653632e+01 2.06339109e+01 8 1.67108790e+01 2.22738369e+01 -2.77324420e+01 | 1.67108790e+01 2.22738369e+01 -2.77324420e+01 9 -1.77615888e+01 -1.93087284e+01 -2.71397297e+01 | -1.77615888e+01 -1.93087284e+01 -2.71397297e+01 10 -6.58034262e+01 6.96002547e+01 3.42382608e+01 | -6.58034262e+01 6.96002547e+01 3.42382608e+01 11 6.68541359e+01 -7.25653632e+01 2.06339109e+01 | 6.68541359e+01 -7.25653632e+01 2.06339109e+01 12 1.67108790e+01 2.22738369e+01 -2.77324420e+01 | 1.67108790e+01 2.22738369e+01 -2.77324420e+01 13 -1.77615888e+01 -1.93087284e+01 -2.71397297e+01 | -1.77615888e+01 -1.93087284e+01 -2.71397297e+01 14 -6.58034262e+01 6.96002547e+01 3.42382608e+01 | -6.58034262e+01 6.96002547e+01 3.42382608e+01 15 6.68541359e+01 -7.25653632e+01 2.06339109e+01 | 6.68541359e+01 -7.25653632e+01 2.06339109e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = 0.7542438969548433 2^p V(r_1,...,r_N) = 0.7542438969548342 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 -2.63416024e+00 -2.31096071e+01 1.79492583e+01 | -2.63416024e+00 -2.31096071e+01 1.79492583e+01 1 1.49101300e+01 1.38485215e+01 1.86363661e+01 | 1.49101300e+01 1.38485215e+01 1.86363661e+01 2 -9.83388986e-01 -1.20559994e+01 -1.20717662e+01 | -9.83388986e-01 -1.20559994e+01 -1.20717662e+01 3 -1.12925808e+01 2.13170850e+01 -2.45138581e+01 | -1.12925808e+01 2.13170850e+01 -2.45138581e+01 4 -2.63416024e+00 -2.31096071e+01 1.79492583e+01 | -2.63416024e+00 -2.31096071e+01 1.79492583e+01 5 1.49101300e+01 1.38485215e+01 1.86363661e+01 | 1.49101300e+01 1.38485215e+01 1.86363661e+01 6 -9.83388986e-01 -1.20559994e+01 -1.20717662e+01 | -9.83388986e-01 -1.20559994e+01 -1.20717662e+01 7 -1.12925808e+01 2.13170850e+01 -2.45138581e+01 | -1.12925808e+01 2.13170850e+01 -2.45138581e+01 8 -2.63416024e+00 -2.31096071e+01 1.79492583e+01 | -2.63416024e+00 -2.31096071e+01 1.79492583e+01 9 1.49101300e+01 1.38485215e+01 1.86363661e+01 | 1.49101300e+01 1.38485215e+01 1.86363661e+01 10 -9.83388986e-01 -1.20559994e+01 -1.20717662e+01 | -9.83388986e-01 -1.20559994e+01 -1.20717662e+01 11 -1.12925808e+01 2.13170850e+01 -2.45138581e+01 | -1.12925808e+01 2.13170850e+01 -2.45138581e+01 12 -2.63416024e+00 -2.31096071e+01 1.79492583e+01 | -2.63416024e+00 -2.31096071e+01 1.79492583e+01 13 1.49101300e+01 1.38485215e+01 1.86363661e+01 | 1.49101300e+01 1.38485215e+01 1.86363661e+01 14 -9.83388986e-01 -1.20559994e+01 -1.20717662e+01 | -9.83388986e-01 -1.20559994e+01 -1.20717662e+01 15 -1.12925808e+01 2.13170850e+01 -2.45138581e+01 | -1.12925808e+01 2.13170850e+01 -2.45138581e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-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)) = 26.446262258690542 2^p V(r_1,...,r_N) = 26.446262258690545 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 -3.09177625e+01 -4.89491642e+01 -3.18459149e+01 | -3.09177625e+01 -4.89491642e+01 -3.18459149e+01 1 4.07666985e+01 2.57375539e+01 -3.83416738e+01 | 4.07666985e+01 2.57375539e+01 -3.83416738e+01 2 1.52312813e+01 -1.68325243e+01 1.86598247e+01 | 1.52312813e+01 -1.68325243e+01 1.86598247e+01 3 -2.50802173e+01 4.00441345e+01 5.15277640e+01 | -2.50802173e+01 4.00441345e+01 5.15277640e+01 4 -3.09177625e+01 -4.89491642e+01 -3.18459149e+01 | -3.09177625e+01 -4.89491642e+01 -3.18459149e+01 5 4.07666985e+01 2.57375539e+01 -3.83416738e+01 | 4.07666985e+01 2.57375539e+01 -3.83416738e+01 6 1.52312813e+01 -1.68325243e+01 1.86598247e+01 | 1.52312813e+01 -1.68325243e+01 1.86598247e+01 7 -2.50802173e+01 4.00441345e+01 5.15277640e+01 | -2.50802173e+01 4.00441345e+01 5.15277640e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = -26.22431060247074 2^p V(r_1,...,r_N) = -26.22431060247074 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 -9.82496788e+00 3.32852623e+00 -3.36854793e+00 | -9.82496788e+00 3.32852623e+00 -3.36854793e+00 1 1.01427484e+01 -8.58354909e+00 -8.65393353e+00 | 1.01427484e+01 -8.58354909e+00 -8.65393353e+00 2 1.01352734e+01 5.25760669e+00 8.71598212e+00 | 1.01352734e+01 5.25760669e+00 8.71598212e+00 3 -1.04530540e+01 -2.58382479e-03 3.30649934e+00 | -1.04530540e+01 -2.58382479e-03 3.30649934e+00 4 -9.82496788e+00 3.32852623e+00 -3.36854793e+00 | -9.82496788e+00 3.32852623e+00 -3.36854793e+00 5 1.01427484e+01 -8.58354909e+00 -8.65393353e+00 | 1.01427484e+01 -8.58354909e+00 -8.65393353e+00 6 1.01352734e+01 5.25760669e+00 8.71598212e+00 | 1.01352734e+01 5.25760669e+00 8.71598212e+00 7 -1.04530540e+01 -2.58382479e-03 3.30649934e+00 | -1.04530540e+01 -2.58382479e-03 3.30649934e+00 8 -9.82496788e+00 3.32852623e+00 -3.36854793e+00 | -9.82496788e+00 3.32852623e+00 -3.36854793e+00 9 1.01427484e+01 -8.58354909e+00 -8.65393353e+00 | 1.01427484e+01 -8.58354909e+00 -8.65393353e+00 10 1.01352734e+01 5.25760669e+00 8.71598212e+00 | 1.01352734e+01 5.25760669e+00 8.71598212e+00 11 -1.04530540e+01 -2.58382479e-03 3.30649934e+00 | -1.04530540e+01 -2.58382479e-03 3.30649934e+00 12 -9.82496788e+00 3.32852623e+00 -3.36854793e+00 | -9.82496788e+00 3.32852623e+00 -3.36854793e+00 13 1.01427484e+01 -8.58354909e+00 -8.65393353e+00 | 1.01427484e+01 -8.58354909e+00 -8.65393353e+00 14 1.01352734e+01 5.25760669e+00 8.71598212e+00 | 1.01352734e+01 5.25760669e+00 8.71598212e+00 15 -1.04530540e+01 -2.58382479e-03 3.30649934e+00 | -1.04530540e+01 -2.58382479e-03 3.30649934e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-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)) = 9.772104649210341 2^p V(r_1,...,r_N) = 9.772104649210329 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 -1.53871953e+01 7.72122480e+00 -1.60894873e+01 | -1.53871953e+01 7.72122480e+00 -1.60894873e+01 1 3.59696045e+01 1.05566369e+00 -3.07587366e+01 | 3.59696045e+01 1.05566369e+00 -3.07587366e+01 2 1.43896671e+01 -1.00003337e+01 1.18546018e+01 | 1.43896671e+01 -1.00003337e+01 1.18546018e+01 3 -3.49720763e+01 1.22344516e+00 3.49936221e+01 | -3.49720763e+01 1.22344516e+00 3.49936221e+01 4 -1.53871953e+01 7.72122480e+00 -1.60894873e+01 | -1.53871953e+01 7.72122480e+00 -1.60894873e+01 5 3.59696045e+01 1.05566369e+00 -3.07587366e+01 | 3.59696045e+01 1.05566369e+00 -3.07587366e+01 6 1.43896671e+01 -1.00003337e+01 1.18546018e+01 | 1.43896671e+01 -1.00003337e+01 1.18546018e+01 7 -3.49720763e+01 1.22344516e+00 3.49936221e+01 | -3.49720763e+01 1.22344516e+00 3.49936221e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = -11.761944512127707 2^p V(r_1,...,r_N) = -11.76194451212771 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.91656581e+00 -1.18569371e+01 4.35417780e+00 | -8.91656581e+00 -1.18569371e+01 4.35417780e+00 1 1.53549419e+01 9.47676578e+00 6.05276621e+00 | 1.53549419e+01 9.47676578e+00 6.05276621e+00 2 4.77835757e+00 -4.68642127e+00 -4.33365733e+00 | 4.77835757e+00 -4.68642127e+00 -4.33365733e+00 3 -1.12167337e+01 7.06659259e+00 -6.07328668e+00 | -1.12167337e+01 7.06659259e+00 -6.07328668e+00 4 -8.91656581e+00 -1.18569371e+01 4.35417780e+00 | -8.91656581e+00 -1.18569371e+01 4.35417780e+00 5 1.53549419e+01 9.47676578e+00 6.05276621e+00 | 1.53549419e+01 9.47676578e+00 6.05276621e+00 6 4.77835757e+00 -4.68642127e+00 -4.33365733e+00 | 4.77835757e+00 -4.68642127e+00 -4.33365733e+00 7 -1.12167337e+01 7.06659259e+00 -6.07328668e+00 | -1.12167337e+01 7.06659259e+00 -6.07328668e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TTT (Configuration in file "config-AlNi-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)) = 162.75280825261868 2^p V(r_1,...,r_N) = 162.75280825261868 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 -6.99391449e+00 1.09431510e+01 4.61082230e+01 | -6.99391449e+00 1.09431510e+01 4.61082230e+01 1 -1.54014218e+01 7.54591767e+00 -1.33498842e+01 | -1.54014218e+01 7.54591767e+00 -1.33498842e+01 2 1.35640329e+01 -1.03556484e+01 -1.87704504e+01 | 1.35640329e+01 -1.03556484e+01 -1.87704504e+01 3 8.83130341e+00 -8.13342031e+00 -1.39878884e+01 | 8.83130341e+00 -8.13342031e+00 -1.39878884e+01 4 -6.99391449e+00 1.09431510e+01 4.61082230e+01 | -6.99391449e+00 1.09431510e+01 4.61082230e+01 5 -1.54014218e+01 7.54591767e+00 -1.33498842e+01 | -1.54014218e+01 7.54591767e+00 -1.33498842e+01 6 1.35640329e+01 -1.03556484e+01 -1.87704504e+01 | 1.35640329e+01 -1.03556484e+01 -1.87704504e+01 7 8.83130341e+00 -8.13342031e+00 -1.39878884e+01 | 8.83130341e+00 -8.13342031e+00 -1.39878884e+01 8 -6.99391449e+00 1.09431510e+01 4.61082230e+01 | -6.99391449e+00 1.09431510e+01 4.61082230e+01 9 -1.54014218e+01 7.54591767e+00 -1.33498842e+01 | -1.54014218e+01 7.54591767e+00 -1.33498842e+01 10 1.35640329e+01 -1.03556484e+01 -1.87704504e+01 | 1.35640329e+01 -1.03556484e+01 -1.87704504e+01 11 8.83130341e+00 -8.13342031e+00 -1.39878884e+01 | 8.83130341e+00 -8.13342031e+00 -1.39878884e+01 12 -6.99391449e+00 1.09431510e+01 4.61082230e+01 | -6.99391449e+00 1.09431510e+01 4.61082230e+01 13 -1.54014218e+01 7.54591767e+00 -1.33498842e+01 | -1.54014218e+01 7.54591767e+00 -1.33498842e+01 14 1.35640329e+01 -1.03556484e+01 -1.87704504e+01 | 1.35640329e+01 -1.03556484e+01 -1.87704504e+01 15 8.83130341e+00 -8.13342031e+00 -1.39878884e+01 | 8.83130341e+00 -8.13342031e+00 -1.39878884e+01 16 -6.99391449e+00 1.09431510e+01 4.61082230e+01 | -6.99391449e+00 1.09431510e+01 4.61082230e+01 17 -1.54014218e+01 7.54591767e+00 -1.33498842e+01 | -1.54014218e+01 7.54591767e+00 -1.33498842e+01 18 1.35640329e+01 -1.03556484e+01 -1.87704504e+01 | 1.35640329e+01 -1.03556484e+01 -1.87704504e+01 19 8.83130341e+00 -8.13342031e+00 -1.39878884e+01 | 8.83130341e+00 -8.13342031e+00 -1.39878884e+01 20 -6.99391449e+00 1.09431510e+01 4.61082230e+01 | -6.99391449e+00 1.09431510e+01 4.61082230e+01 21 -1.54014218e+01 7.54591767e+00 -1.33498842e+01 | -1.54014218e+01 7.54591767e+00 -1.33498842e+01 22 1.35640329e+01 -1.03556484e+01 -1.87704504e+01 | 1.35640329e+01 -1.03556484e+01 -1.87704504e+01 23 8.83130341e+00 -8.13342031e+00 -1.39878884e+01 | 8.83130341e+00 -8.13342031e+00 -1.39878884e+01 24 -6.99391449e+00 1.09431510e+01 4.61082230e+01 | -6.99391449e+00 1.09431510e+01 4.61082230e+01 25 -1.54014218e+01 7.54591767e+00 -1.33498842e+01 | -1.54014218e+01 7.54591767e+00 -1.33498842e+01 26 1.35640329e+01 -1.03556484e+01 -1.87704504e+01 | 1.35640329e+01 -1.03556484e+01 -1.87704504e+01 27 8.83130341e+00 -8.13342031e+00 -1.39878884e+01 | 8.83130341e+00 -8.13342031e+00 -1.39878884e+01 28 -6.99391449e+00 1.09431510e+01 4.61082230e+01 | -6.99391449e+00 1.09431510e+01 4.61082230e+01 29 -1.54014218e+01 7.54591767e+00 -1.33498842e+01 | -1.54014218e+01 7.54591767e+00 -1.33498842e+01 30 1.35640329e+01 -1.03556484e+01 -1.87704504e+01 | 1.35640329e+01 -1.03556484e+01 -1.87704504e+01 31 8.83130341e+00 -8.13342031e+00 -1.39878884e+01 | 8.83130341e+00 -8.13342031e+00 -1.39878884e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TTF (Configuration in file "config-AlNi-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)) = 108.70607480054892 2^p V(r_1,...,r_N) = 108.70607480054895 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 -1.76203590e+01 -5.43931482e+01 -9.51429469e+00 | -1.76203590e+01 -5.43931482e+01 -9.51429469e+00 1 1.08524804e+01 4.47948023e+01 -9.87919979e+00 | 1.08524804e+01 4.47948023e+01 -9.87919979e+00 2 -4.87906699e+00 -3.74657723e+01 1.71104797e+01 | -4.87906699e+00 -3.74657723e+01 1.71104797e+01 3 1.16469457e+01 4.70641181e+01 2.28301483e+00 | 1.16469457e+01 4.70641181e+01 2.28301483e+00 4 -1.76203590e+01 -5.43931482e+01 -9.51429469e+00 | -1.76203590e+01 -5.43931482e+01 -9.51429469e+00 5 1.08524804e+01 4.47948023e+01 -9.87919979e+00 | 1.08524804e+01 4.47948023e+01 -9.87919979e+00 6 -4.87906699e+00 -3.74657723e+01 1.71104797e+01 | -4.87906699e+00 -3.74657723e+01 1.71104797e+01 7 1.16469457e+01 4.70641181e+01 2.28301483e+00 | 1.16469457e+01 4.70641181e+01 2.28301483e+00 8 -1.76203590e+01 -5.43931482e+01 -9.51429469e+00 | -1.76203590e+01 -5.43931482e+01 -9.51429469e+00 9 1.08524804e+01 4.47948023e+01 -9.87919979e+00 | 1.08524804e+01 4.47948023e+01 -9.87919979e+00 10 -4.87906699e+00 -3.74657723e+01 1.71104797e+01 | -4.87906699e+00 -3.74657723e+01 1.71104797e+01 11 1.16469457e+01 4.70641181e+01 2.28301483e+00 | 1.16469457e+01 4.70641181e+01 2.28301483e+00 12 -1.76203590e+01 -5.43931482e+01 -9.51429469e+00 | -1.76203590e+01 -5.43931482e+01 -9.51429469e+00 13 1.08524804e+01 4.47948023e+01 -9.87919979e+00 | 1.08524804e+01 4.47948023e+01 -9.87919979e+00 14 -4.87906699e+00 -3.74657723e+01 1.71104797e+01 | -4.87906699e+00 -3.74657723e+01 1.71104797e+01 15 1.16469457e+01 4.70641181e+01 2.28301483e+00 | 1.16469457e+01 4.70641181e+01 2.28301483e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TFT (Configuration in file "config-AlNi-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)) = 82.48535423775428 2^p V(r_1,...,r_N) = 82.48535423775431 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 -1.70905828e+01 -4.57701135e+00 -3.92425175e+01 | -1.70905828e+01 -4.57701135e+00 -3.92425175e+01 1 -3.47338769e+01 -1.07887696e+01 -1.59129661e+01 | -3.47338769e+01 -1.07887696e+01 -1.59129661e+01 2 4.98946786e+01 -1.74302193e+01 4.10896216e+01 | 4.98946786e+01 -1.74302193e+01 4.10896216e+01 3 1.92978107e+00 3.27960003e+01 1.40658621e+01 | 1.92978107e+00 3.27960003e+01 1.40658621e+01 4 -1.70905828e+01 -4.57701135e+00 -3.92425175e+01 | -1.70905828e+01 -4.57701135e+00 -3.92425175e+01 5 -3.47338769e+01 -1.07887696e+01 -1.59129661e+01 | -3.47338769e+01 -1.07887696e+01 -1.59129661e+01 6 4.98946786e+01 -1.74302193e+01 4.10896216e+01 | 4.98946786e+01 -1.74302193e+01 4.10896216e+01 7 1.92978107e+00 3.27960003e+01 1.40658621e+01 | 1.92978107e+00 3.27960003e+01 1.40658621e+01 8 -1.70905828e+01 -4.57701135e+00 -3.92425175e+01 | -1.70905828e+01 -4.57701135e+00 -3.92425175e+01 9 -3.47338769e+01 -1.07887696e+01 -1.59129661e+01 | -3.47338769e+01 -1.07887696e+01 -1.59129661e+01 10 4.98946786e+01 -1.74302193e+01 4.10896216e+01 | 4.98946786e+01 -1.74302193e+01 4.10896216e+01 11 1.92978107e+00 3.27960003e+01 1.40658621e+01 | 1.92978107e+00 3.27960003e+01 1.40658621e+01 12 -1.70905828e+01 -4.57701135e+00 -3.92425175e+01 | -1.70905828e+01 -4.57701135e+00 -3.92425175e+01 13 -3.47338769e+01 -1.07887696e+01 -1.59129661e+01 | -3.47338769e+01 -1.07887696e+01 -1.59129661e+01 14 4.98946786e+01 -1.74302193e+01 4.10896216e+01 | 4.98946786e+01 -1.74302193e+01 4.10896216e+01 15 1.92978107e+00 3.27960003e+01 1.40658621e+01 | 1.92978107e+00 3.27960003e+01 1.40658621e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = TFF (Configuration in file "config-AlNi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14.240759272015314 2^p V(r_1,...,r_N) = 14.240759272015309 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 1.41566208e+01 -2.07504863e+01 -8.98327633e+00 | 1.41566208e+01 -2.07504863e+01 -8.98327633e+00 1 -1.35383105e+01 1.69600481e+01 -1.39568331e+01 | -1.35383105e+01 1.69600481e+01 -1.39568331e+01 2 9.09165374e+00 -1.39198087e+01 8.75854806e+00 | 9.09165374e+00 -1.39198087e+01 8.75854806e+00 3 -9.70996407e+00 1.77102469e+01 1.41815614e+01 | -9.70996407e+00 1.77102469e+01 1.41815614e+01 4 1.41566208e+01 -2.07504863e+01 -8.98327633e+00 | 1.41566208e+01 -2.07504863e+01 -8.98327633e+00 5 -1.35383105e+01 1.69600481e+01 -1.39568331e+01 | -1.35383105e+01 1.69600481e+01 -1.39568331e+01 6 9.09165374e+00 -1.39198087e+01 8.75854806e+00 | 9.09165374e+00 -1.39198087e+01 8.75854806e+00 7 -9.70996407e+00 1.77102469e+01 1.41815614e+01 | -9.70996407e+00 1.77102469e+01 1.41815614e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FTT (Configuration in file "config-AlNi-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)) = 55.95593194429464 2^p V(r_1,...,r_N) = 55.95593194429467 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 -3.09694796e+01 2.28832703e+01 -7.83526586e+00 | -3.09694796e+01 2.28832703e+01 -7.83526586e+00 1 3.08301188e+01 -1.04950276e+01 -5.49950055e+00 | 3.08301188e+01 -1.04950276e+01 -5.49950055e+00 2 2.59137400e+01 -5.68023026e+00 -6.46153742e+00 | 2.59137400e+01 -5.68023026e+00 -6.46153742e+00 3 -2.57743792e+01 -6.70801249e+00 1.97963038e+01 | -2.57743792e+01 -6.70801249e+00 1.97963038e+01 4 -3.09694796e+01 2.28832703e+01 -7.83526586e+00 | -3.09694796e+01 2.28832703e+01 -7.83526586e+00 5 3.08301188e+01 -1.04950276e+01 -5.49950055e+00 | 3.08301188e+01 -1.04950276e+01 -5.49950055e+00 6 2.59137400e+01 -5.68023026e+00 -6.46153742e+00 | 2.59137400e+01 -5.68023026e+00 -6.46153742e+00 7 -2.57743792e+01 -6.70801249e+00 1.97963038e+01 | -2.57743792e+01 -6.70801249e+00 1.97963038e+01 8 -3.09694796e+01 2.28832703e+01 -7.83526586e+00 | -3.09694796e+01 2.28832703e+01 -7.83526586e+00 9 3.08301188e+01 -1.04950276e+01 -5.49950055e+00 | 3.08301188e+01 -1.04950276e+01 -5.49950055e+00 10 2.59137400e+01 -5.68023026e+00 -6.46153742e+00 | 2.59137400e+01 -5.68023026e+00 -6.46153742e+00 11 -2.57743792e+01 -6.70801249e+00 1.97963038e+01 | -2.57743792e+01 -6.70801249e+00 1.97963038e+01 12 -3.09694796e+01 2.28832703e+01 -7.83526586e+00 | -3.09694796e+01 2.28832703e+01 -7.83526586e+00 13 3.08301188e+01 -1.04950276e+01 -5.49950055e+00 | 3.08301188e+01 -1.04950276e+01 -5.49950055e+00 14 2.59137400e+01 -5.68023026e+00 -6.46153742e+00 | 2.59137400e+01 -5.68023026e+00 -6.46153742e+00 15 -2.57743792e+01 -6.70801249e+00 1.97963038e+01 | -2.57743792e+01 -6.70801249e+00 1.97963038e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FTF (Configuration in file "config-AlNi-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)) = 46.477576562390944 2^p V(r_1,...,r_N) = 46.47757656239093 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 -2.67352084e+01 -3.07354024e+01 -2.01311079e+01 | -2.67352084e+01 -3.07354024e+01 -2.01311079e+01 1 1.75327619e+01 3.13294389e+01 6.37689935e+00 | 1.75327619e+01 3.13294389e+01 6.37689935e+00 2 2.99910741e+01 -2.16933773e+01 1.23602581e+01 | 2.99910741e+01 -2.16933773e+01 1.23602581e+01 3 -2.07886276e+01 2.10993408e+01 1.39395038e+00 | -2.07886276e+01 2.10993408e+01 1.39395038e+00 4 -2.67352084e+01 -3.07354024e+01 -2.01311079e+01 | -2.67352084e+01 -3.07354024e+01 -2.01311079e+01 5 1.75327619e+01 3.13294389e+01 6.37689935e+00 | 1.75327619e+01 3.13294389e+01 6.37689935e+00 6 2.99910741e+01 -2.16933773e+01 1.23602581e+01 | 2.99910741e+01 -2.16933773e+01 1.23602581e+01 7 -2.07886276e+01 2.10993408e+01 1.39395038e+00 | -2.07886276e+01 2.10993408e+01 1.39395038e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Ni, PBC = FFT (Configuration in file "config-AlNi-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)) = 31.58066471943915 2^p V(r_1,...,r_N) = 31.580664719439138 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 -3.01904519e+01 -1.57521198e+01 2.23501960e+01 | -3.01904519e+01 -1.57521198e+01 2.23501960e+01 1 1.89454350e+01 7.48229507e+00 -4.21854996e+00 | 1.89454350e+01 7.48229507e+00 -4.21854996e+00 2 3.24056061e+01 -1.66826962e+01 -8.17269074e+00 | 3.24056061e+01 -1.66826962e+01 -8.17269074e+00 3 -2.11605892e+01 2.49525209e+01 -9.95895527e+00 | -2.11605892e+01 2.49525209e+01 -9.95895527e+00 4 -3.01904519e+01 -1.57521198e+01 2.23501960e+01 | -3.01904519e+01 -1.57521198e+01 2.23501960e+01 5 1.89454350e+01 7.48229507e+00 -4.21854996e+00 | 1.89454350e+01 7.48229507e+00 -4.21854996e+00 6 3.24056061e+01 -1.66826962e+01 -8.17269074e+00 | 3.24056061e+01 -1.66826962e+01 -8.17269074e+00 7 -2.11605892e+01 2.49525209e+01 -9.95895527e+00 | -2.11605892e+01 2.49525209e+01 -9.95895527e+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 (2022-11-30 10:16:12) ===