Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-30 10:16:13) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 Supported species : Ga In N random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTT (Configuration in file "config-Ga-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)) = 409.37158760815265 2^p V(r_1,...,r_N) = 409.3715876081559 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 1.87051960e+01 -3.89681440e+01 -1.08932580e+01 | 1.87051960e+01 -3.89681440e+01 -1.08932580e+01 1 -2.97335834e+01 3.19118520e+01 5.63816827e+00 | -2.97335834e+01 3.19118520e+01 5.63816827e+00 2 -6.02133431e+00 -2.55994068e+01 -8.96686131e+00 | -6.02133431e+00 -2.55994068e+01 -8.96686131e+00 3 1.70497218e+01 3.26556987e+01 1.42219510e+01 | 1.70497218e+01 3.26556987e+01 1.42219510e+01 4 1.87051960e+01 -3.89681440e+01 -1.08932580e+01 | 1.87051960e+01 -3.89681440e+01 -1.08932580e+01 5 -2.97335834e+01 3.19118520e+01 5.63816827e+00 | -2.97335834e+01 3.19118520e+01 5.63816827e+00 6 -6.02133431e+00 -2.55994068e+01 -8.96686131e+00 | -6.02133431e+00 -2.55994068e+01 -8.96686131e+00 7 1.70497218e+01 3.26556987e+01 1.42219510e+01 | 1.70497218e+01 3.26556987e+01 1.42219510e+01 8 1.87051960e+01 -3.89681440e+01 -1.08932580e+01 | 1.87051960e+01 -3.89681440e+01 -1.08932580e+01 9 -2.97335834e+01 3.19118520e+01 5.63816827e+00 | -2.97335834e+01 3.19118520e+01 5.63816827e+00 10 -6.02133431e+00 -2.55994068e+01 -8.96686131e+00 | -6.02133431e+00 -2.55994068e+01 -8.96686131e+00 11 1.70497218e+01 3.26556987e+01 1.42219510e+01 | 1.70497218e+01 3.26556987e+01 1.42219510e+01 12 1.87051960e+01 -3.89681440e+01 -1.08932580e+01 | 1.87051960e+01 -3.89681440e+01 -1.08932580e+01 13 -2.97335834e+01 3.19118520e+01 5.63816827e+00 | -2.97335834e+01 3.19118520e+01 5.63816827e+00 14 -6.02133431e+00 -2.55994068e+01 -8.96686131e+00 | -6.02133431e+00 -2.55994068e+01 -8.96686131e+00 15 1.70497218e+01 3.26556987e+01 1.42219510e+01 | 1.70497218e+01 3.26556987e+01 1.42219510e+01 16 1.87051960e+01 -3.89681440e+01 -1.08932580e+01 | 1.87051960e+01 -3.89681440e+01 -1.08932580e+01 17 -2.97335834e+01 3.19118520e+01 5.63816827e+00 | -2.97335834e+01 3.19118520e+01 5.63816827e+00 18 -6.02133431e+00 -2.55994068e+01 -8.96686131e+00 | -6.02133431e+00 -2.55994068e+01 -8.96686131e+00 19 1.70497218e+01 3.26556987e+01 1.42219510e+01 | 1.70497218e+01 3.26556987e+01 1.42219510e+01 20 1.87051960e+01 -3.89681440e+01 -1.08932580e+01 | 1.87051960e+01 -3.89681440e+01 -1.08932580e+01 21 -2.97335834e+01 3.19118520e+01 5.63816827e+00 | -2.97335834e+01 3.19118520e+01 5.63816827e+00 22 -6.02133431e+00 -2.55994068e+01 -8.96686131e+00 | -6.02133431e+00 -2.55994068e+01 -8.96686131e+00 23 1.70497218e+01 3.26556987e+01 1.42219510e+01 | 1.70497218e+01 3.26556987e+01 1.42219510e+01 24 1.87051960e+01 -3.89681440e+01 -1.08932580e+01 | 1.87051960e+01 -3.89681440e+01 -1.08932580e+01 25 -2.97335834e+01 3.19118520e+01 5.63816827e+00 | -2.97335834e+01 3.19118520e+01 5.63816827e+00 26 -6.02133431e+00 -2.55994068e+01 -8.96686131e+00 | -6.02133431e+00 -2.55994068e+01 -8.96686131e+00 27 1.70497218e+01 3.26556987e+01 1.42219510e+01 | 1.70497218e+01 3.26556987e+01 1.42219510e+01 28 1.87051960e+01 -3.89681440e+01 -1.08932580e+01 | 1.87051960e+01 -3.89681440e+01 -1.08932580e+01 29 -2.97335834e+01 3.19118520e+01 5.63816827e+00 | -2.97335834e+01 3.19118520e+01 5.63816827e+00 30 -6.02133431e+00 -2.55994068e+01 -8.96686131e+00 | -6.02133431e+00 -2.55994068e+01 -8.96686131e+00 31 1.70497218e+01 3.26556987e+01 1.42219510e+01 | 1.70497218e+01 3.26556987e+01 1.42219510e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TTF (Configuration in file "config-Ga-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)) = 211.27448189605335 2^p V(r_1,...,r_N) = 211.27448189605335 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 2.79592117e+01 3.66436797e+01 -4.04724558e+01 | 2.79592117e+01 3.66436797e+01 -4.04724558e+01 1 -3.52438830e+01 -1.88392397e+01 -4.05095363e+01 | -3.52438830e+01 -1.88392397e+01 -4.05095363e+01 2 -2.02536759e+01 -1.29788227e+01 3.23134041e+01 | -2.02536759e+01 -1.29788227e+01 3.23134041e+01 3 2.75383472e+01 -4.82561730e+00 4.86685880e+01 | 2.75383472e+01 -4.82561730e+00 4.86685880e+01 4 2.79592117e+01 3.66436797e+01 -4.04724558e+01 | 2.79592117e+01 3.66436797e+01 -4.04724558e+01 5 -3.52438830e+01 -1.88392397e+01 -4.05095363e+01 | -3.52438830e+01 -1.88392397e+01 -4.05095363e+01 6 -2.02536759e+01 -1.29788227e+01 3.23134041e+01 | -2.02536759e+01 -1.29788227e+01 3.23134041e+01 7 2.75383472e+01 -4.82561730e+00 4.86685880e+01 | 2.75383472e+01 -4.82561730e+00 4.86685880e+01 8 2.79592117e+01 3.66436797e+01 -4.04724558e+01 | 2.79592117e+01 3.66436797e+01 -4.04724558e+01 9 -3.52438830e+01 -1.88392397e+01 -4.05095363e+01 | -3.52438830e+01 -1.88392397e+01 -4.05095363e+01 10 -2.02536759e+01 -1.29788227e+01 3.23134041e+01 | -2.02536759e+01 -1.29788227e+01 3.23134041e+01 11 2.75383472e+01 -4.82561730e+00 4.86685880e+01 | 2.75383472e+01 -4.82561730e+00 4.86685880e+01 12 2.79592117e+01 3.66436797e+01 -4.04724558e+01 | 2.79592117e+01 3.66436797e+01 -4.04724558e+01 13 -3.52438830e+01 -1.88392397e+01 -4.05095363e+01 | -3.52438830e+01 -1.88392397e+01 -4.05095363e+01 14 -2.02536759e+01 -1.29788227e+01 3.23134041e+01 | -2.02536759e+01 -1.29788227e+01 3.23134041e+01 15 2.75383472e+01 -4.82561730e+00 4.86685880e+01 | 2.75383472e+01 -4.82561730e+00 4.86685880e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFT (Configuration in file "config-Ga-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)) = 203.50480152154023 2^p V(r_1,...,r_N) = 203.5048015215403 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 1.75390360e+01 -3.91497205e+01 -1.77254682e+01 | 1.75390360e+01 -3.91497205e+01 -1.77254682e+01 1 -2.48163525e+01 3.77194024e+01 -4.67659467e+00 | -2.48163525e+01 3.77194024e+01 -4.67659467e+00 2 -2.35926775e+01 -4.24336659e+01 1.04315886e+01 | -2.35926775e+01 -4.24336659e+01 1.04315886e+01 3 3.08699940e+01 4.38639840e+01 1.19704742e+01 | 3.08699940e+01 4.38639840e+01 1.19704742e+01 4 1.75390360e+01 -3.91497205e+01 -1.77254682e+01 | 1.75390360e+01 -3.91497205e+01 -1.77254682e+01 5 -2.48163525e+01 3.77194024e+01 -4.67659467e+00 | -2.48163525e+01 3.77194024e+01 -4.67659467e+00 6 -2.35926775e+01 -4.24336659e+01 1.04315886e+01 | -2.35926775e+01 -4.24336659e+01 1.04315886e+01 7 3.08699940e+01 4.38639840e+01 1.19704742e+01 | 3.08699940e+01 4.38639840e+01 1.19704742e+01 8 1.75390360e+01 -3.91497205e+01 -1.77254682e+01 | 1.75390360e+01 -3.91497205e+01 -1.77254682e+01 9 -2.48163525e+01 3.77194024e+01 -4.67659467e+00 | -2.48163525e+01 3.77194024e+01 -4.67659467e+00 10 -2.35926775e+01 -4.24336659e+01 1.04315886e+01 | -2.35926775e+01 -4.24336659e+01 1.04315886e+01 11 3.08699940e+01 4.38639840e+01 1.19704742e+01 | 3.08699940e+01 4.38639840e+01 1.19704742e+01 12 1.75390360e+01 -3.91497205e+01 -1.77254682e+01 | 1.75390360e+01 -3.91497205e+01 -1.77254682e+01 13 -2.48163525e+01 3.77194024e+01 -4.67659467e+00 | -2.48163525e+01 3.77194024e+01 -4.67659467e+00 14 -2.35926775e+01 -4.24336659e+01 1.04315886e+01 | -2.35926775e+01 -4.24336659e+01 1.04315886e+01 15 3.08699940e+01 4.38639840e+01 1.19704742e+01 | 3.08699940e+01 4.38639840e+01 1.19704742e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = TFF (Configuration in file "config-Ga-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)) = 85.25673958353424 2^p V(r_1,...,r_N) = 85.25673958353421 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 1.69714196e+01 -3.93858078e+01 -3.08061683e+01 | 1.69714196e+01 -3.93858078e+01 -3.08061683e+01 1 -2.00089390e+01 3.46680292e+01 -2.91660233e+01 | -2.00089390e+01 3.46680292e+01 -2.91660233e+01 2 -1.67573698e+01 -3.14573352e+01 3.07057005e+01 | -1.67573698e+01 -3.14573352e+01 3.07057005e+01 3 1.97948892e+01 3.61751139e+01 2.92664911e+01 | 1.97948892e+01 3.61751139e+01 2.92664911e+01 4 1.69714196e+01 -3.93858078e+01 -3.08061683e+01 | 1.69714196e+01 -3.93858078e+01 -3.08061683e+01 5 -2.00089390e+01 3.46680292e+01 -2.91660233e+01 | -2.00089390e+01 3.46680292e+01 -2.91660233e+01 6 -1.67573698e+01 -3.14573352e+01 3.07057005e+01 | -1.67573698e+01 -3.14573352e+01 3.07057005e+01 7 1.97948892e+01 3.61751139e+01 2.92664911e+01 | 1.97948892e+01 3.61751139e+01 2.92664911e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTT (Configuration in file "config-Ga-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)) = 201.71444220511427 2^p V(r_1,...,r_N) = 201.7144422051143 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 -3.18619394e+01 -8.71359173e+00 -8.66394088e+00 | -3.18619394e+01 -8.71359173e+00 -8.66394088e+00 1 3.25285898e+01 -1.93480395e+01 1.48918376e+01 | 3.25285898e+01 -1.93480395e+01 1.48918376e+01 2 3.63702722e+01 2.68432901e+01 -2.29210885e+01 | 3.63702722e+01 2.68432901e+01 -2.29210885e+01 3 -3.70369226e+01 1.21834115e+00 1.66931918e+01 | -3.70369226e+01 1.21834115e+00 1.66931918e+01 4 -3.18619394e+01 -8.71359173e+00 -8.66394088e+00 | -3.18619394e+01 -8.71359173e+00 -8.66394088e+00 5 3.25285898e+01 -1.93480395e+01 1.48918376e+01 | 3.25285898e+01 -1.93480395e+01 1.48918376e+01 6 3.63702722e+01 2.68432901e+01 -2.29210885e+01 | 3.63702722e+01 2.68432901e+01 -2.29210885e+01 7 -3.70369226e+01 1.21834115e+00 1.66931918e+01 | -3.70369226e+01 1.21834115e+00 1.66931918e+01 8 -3.18619394e+01 -8.71359173e+00 -8.66394088e+00 | -3.18619394e+01 -8.71359173e+00 -8.66394088e+00 9 3.25285898e+01 -1.93480395e+01 1.48918376e+01 | 3.25285898e+01 -1.93480395e+01 1.48918376e+01 10 3.63702722e+01 2.68432901e+01 -2.29210885e+01 | 3.63702722e+01 2.68432901e+01 -2.29210885e+01 11 -3.70369226e+01 1.21834115e+00 1.66931918e+01 | -3.70369226e+01 1.21834115e+00 1.66931918e+01 12 -3.18619394e+01 -8.71359173e+00 -8.66394088e+00 | -3.18619394e+01 -8.71359173e+00 -8.66394088e+00 13 3.25285898e+01 -1.93480395e+01 1.48918376e+01 | 3.25285898e+01 -1.93480395e+01 1.48918376e+01 14 3.63702722e+01 2.68432901e+01 -2.29210885e+01 | 3.63702722e+01 2.68432901e+01 -2.29210885e+01 15 -3.70369226e+01 1.21834115e+00 1.66931918e+01 | -3.70369226e+01 1.21834115e+00 1.66931918e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FTF (Configuration in file "config-Ga-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)) = 101.2932812405299 2^p V(r_1,...,r_N) = 101.2932812405299 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 -4.51101079e+01 2.40517975e+00 -4.15316908e+01 | -4.51101079e+01 2.40517975e+00 -4.15316908e+01 1 3.09973591e+01 4.47224016e+00 -3.44913131e+01 | 3.09973591e+01 4.47224016e+00 -3.44913131e+01 2 4.68608426e+01 5.63564720e+00 4.20266971e+01 | 4.68608426e+01 5.63564720e+00 4.20266971e+01 3 -3.27480937e+01 -1.25130671e+01 3.39963068e+01 | -3.27480937e+01 -1.25130671e+01 3.39963068e+01 4 -4.51101079e+01 2.40517975e+00 -4.15316908e+01 | -4.51101079e+01 2.40517975e+00 -4.15316908e+01 5 3.09973591e+01 4.47224016e+00 -3.44913131e+01 | 3.09973591e+01 4.47224016e+00 -3.44913131e+01 6 4.68608426e+01 5.63564720e+00 4.20266971e+01 | 4.68608426e+01 5.63564720e+00 4.20266971e+01 7 -3.27480937e+01 -1.25130671e+01 3.39963068e+01 | -3.27480937e+01 -1.25130671e+01 3.39963068e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ga, PBC = FFT (Configuration in file "config-Ga-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)) = 135.2712063734812 2^p V(r_1,...,r_N) = 135.27120637348122 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 -4.39305750e+01 -4.06654357e+01 1.95358518e+01 | -4.39305750e+01 -4.06654357e+01 1.95358518e+01 1 4.49947425e+01 3.93298301e+01 -2.01107309e+01 | 4.49947425e+01 3.93298301e+01 -2.01107309e+01 2 5.78853130e+01 -4.52504825e+01 -7.17671097e+00 | 5.78853130e+01 -4.52504825e+01 -7.17671097e+00 3 -5.89494805e+01 4.65860881e+01 7.75159012e+00 | -5.89494805e+01 4.65860881e+01 7.75159012e+00 4 -4.39305750e+01 -4.06654357e+01 1.95358518e+01 | -4.39305750e+01 -4.06654357e+01 1.95358518e+01 5 4.49947425e+01 3.93298301e+01 -2.01107309e+01 | 4.49947425e+01 3.93298301e+01 -2.01107309e+01 6 5.78853130e+01 -4.52504825e+01 -7.17671097e+00 | 5.78853130e+01 -4.52504825e+01 -7.17671097e+00 7 -5.89494805e+01 4.65860881e+01 7.75159012e+00 | -5.89494805e+01 4.65860881e+01 7.75159012e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = TTT (Configuration in file "config-In-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)) = 482.38918432018613 2^p V(r_1,...,r_N) = 482.3891843201868 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 -7.57765996e+00 -1.78207087e+01 -2.45875911e+01 | -7.57765996e+00 -1.78207087e+01 -2.45875911e+01 1 5.06163104e+00 7.11929226e+00 -2.17633335e+01 | 5.06163104e+00 7.11929226e+00 -2.17633335e+01 2 5.44799025e+00 -7.23651478e+00 2.02632971e+01 | 5.44799025e+00 -7.23651478e+00 2.02632971e+01 3 -2.93196132e+00 1.79379312e+01 2.60876274e+01 | -2.93196132e+00 1.79379312e+01 2.60876274e+01 4 -7.57765996e+00 -1.78207087e+01 -2.45875911e+01 | -7.57765996e+00 -1.78207087e+01 -2.45875911e+01 5 5.06163104e+00 7.11929226e+00 -2.17633335e+01 | 5.06163104e+00 7.11929226e+00 -2.17633335e+01 6 5.44799025e+00 -7.23651478e+00 2.02632971e+01 | 5.44799025e+00 -7.23651478e+00 2.02632971e+01 7 -2.93196132e+00 1.79379312e+01 2.60876274e+01 | -2.93196132e+00 1.79379312e+01 2.60876274e+01 8 -7.57765996e+00 -1.78207087e+01 -2.45875911e+01 | -7.57765996e+00 -1.78207087e+01 -2.45875911e+01 9 5.06163104e+00 7.11929226e+00 -2.17633335e+01 | 5.06163104e+00 7.11929226e+00 -2.17633335e+01 10 5.44799025e+00 -7.23651478e+00 2.02632971e+01 | 5.44799025e+00 -7.23651478e+00 2.02632971e+01 11 -2.93196132e+00 1.79379312e+01 2.60876274e+01 | -2.93196132e+00 1.79379312e+01 2.60876274e+01 12 -7.57765996e+00 -1.78207087e+01 -2.45875911e+01 | -7.57765996e+00 -1.78207087e+01 -2.45875911e+01 13 5.06163104e+00 7.11929226e+00 -2.17633335e+01 | 5.06163104e+00 7.11929226e+00 -2.17633335e+01 14 5.44799025e+00 -7.23651478e+00 2.02632971e+01 | 5.44799025e+00 -7.23651478e+00 2.02632971e+01 15 -2.93196132e+00 1.79379312e+01 2.60876274e+01 | -2.93196132e+00 1.79379312e+01 2.60876274e+01 16 -7.57765996e+00 -1.78207087e+01 -2.45875911e+01 | -7.57765996e+00 -1.78207087e+01 -2.45875911e+01 17 5.06163104e+00 7.11929226e+00 -2.17633335e+01 | 5.06163104e+00 7.11929226e+00 -2.17633335e+01 18 5.44799025e+00 -7.23651478e+00 2.02632971e+01 | 5.44799025e+00 -7.23651478e+00 2.02632971e+01 19 -2.93196132e+00 1.79379312e+01 2.60876274e+01 | -2.93196132e+00 1.79379312e+01 2.60876274e+01 20 -7.57765996e+00 -1.78207087e+01 -2.45875911e+01 | -7.57765996e+00 -1.78207087e+01 -2.45875911e+01 21 5.06163104e+00 7.11929226e+00 -2.17633335e+01 | 5.06163104e+00 7.11929226e+00 -2.17633335e+01 22 5.44799025e+00 -7.23651478e+00 2.02632971e+01 | 5.44799025e+00 -7.23651478e+00 2.02632971e+01 23 -2.93196132e+00 1.79379312e+01 2.60876274e+01 | -2.93196132e+00 1.79379312e+01 2.60876274e+01 24 -7.57765996e+00 -1.78207087e+01 -2.45875911e+01 | -7.57765996e+00 -1.78207087e+01 -2.45875911e+01 25 5.06163104e+00 7.11929226e+00 -2.17633335e+01 | 5.06163104e+00 7.11929226e+00 -2.17633335e+01 26 5.44799025e+00 -7.23651478e+00 2.02632971e+01 | 5.44799025e+00 -7.23651478e+00 2.02632971e+01 27 -2.93196132e+00 1.79379312e+01 2.60876274e+01 | -2.93196132e+00 1.79379312e+01 2.60876274e+01 28 -7.57765996e+00 -1.78207087e+01 -2.45875911e+01 | -7.57765996e+00 -1.78207087e+01 -2.45875911e+01 29 5.06163104e+00 7.11929226e+00 -2.17633335e+01 | 5.06163104e+00 7.11929226e+00 -2.17633335e+01 30 5.44799025e+00 -7.23651478e+00 2.02632971e+01 | 5.44799025e+00 -7.23651478e+00 2.02632971e+01 31 -2.93196132e+00 1.79379312e+01 2.60876274e+01 | -2.93196132e+00 1.79379312e+01 2.60876274e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = TTF (Configuration in file "config-In-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)) = 263.802503813133 2^p V(r_1,...,r_N) = 263.8025038131329 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 -1.32769052e+01 -1.74902206e+01 -4.33926579e+01 | -1.32769052e+01 -1.74902206e+01 -4.33926579e+01 1 8.93569127e+00 1.48743097e+01 -3.40724827e+01 | 8.93569127e+00 1.48743097e+01 -3.40724827e+01 2 2.88714776e+01 -2.67564606e+01 4.15015282e+01 | 2.88714776e+01 -2.67564606e+01 4.15015282e+01 3 -2.45302636e+01 2.93723715e+01 3.59636124e+01 | -2.45302636e+01 2.93723715e+01 3.59636124e+01 4 -1.32769052e+01 -1.74902206e+01 -4.33926579e+01 | -1.32769052e+01 -1.74902206e+01 -4.33926579e+01 5 8.93569127e+00 1.48743097e+01 -3.40724827e+01 | 8.93569127e+00 1.48743097e+01 -3.40724827e+01 6 2.88714776e+01 -2.67564606e+01 4.15015282e+01 | 2.88714776e+01 -2.67564606e+01 4.15015282e+01 7 -2.45302636e+01 2.93723715e+01 3.59636124e+01 | -2.45302636e+01 2.93723715e+01 3.59636124e+01 8 -1.32769052e+01 -1.74902206e+01 -4.33926579e+01 | -1.32769052e+01 -1.74902206e+01 -4.33926579e+01 9 8.93569127e+00 1.48743097e+01 -3.40724827e+01 | 8.93569127e+00 1.48743097e+01 -3.40724827e+01 10 2.88714776e+01 -2.67564606e+01 4.15015282e+01 | 2.88714776e+01 -2.67564606e+01 4.15015282e+01 11 -2.45302636e+01 2.93723715e+01 3.59636124e+01 | -2.45302636e+01 2.93723715e+01 3.59636124e+01 12 -1.32769052e+01 -1.74902206e+01 -4.33926579e+01 | -1.32769052e+01 -1.74902206e+01 -4.33926579e+01 13 8.93569127e+00 1.48743097e+01 -3.40724827e+01 | 8.93569127e+00 1.48743097e+01 -3.40724827e+01 14 2.88714776e+01 -2.67564606e+01 4.15015282e+01 | 2.88714776e+01 -2.67564606e+01 4.15015282e+01 15 -2.45302636e+01 2.93723715e+01 3.59636124e+01 | -2.45302636e+01 2.93723715e+01 3.59636124e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = TFT (Configuration in file "config-In-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)) = 262.4749414296972 2^p V(r_1,...,r_N) = 262.47494142969725 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 -1.36741009e+01 -3.77828352e+01 -2.16270771e+01 | -1.36741009e+01 -3.77828352e+01 -2.16270771e+01 1 -4.44262006e+00 3.43172458e+01 -1.95694303e+00 | -4.44262006e+00 3.43172458e+01 -1.95694303e+00 2 2.55694622e+01 -3.87042089e+01 1.77177732e+01 | 2.55694622e+01 -3.87042089e+01 1.77177732e+01 3 -7.45274122e+00 4.21697983e+01 5.86624692e+00 | -7.45274122e+00 4.21697983e+01 5.86624692e+00 4 -1.36741009e+01 -3.77828352e+01 -2.16270771e+01 | -1.36741009e+01 -3.77828352e+01 -2.16270771e+01 5 -4.44262006e+00 3.43172458e+01 -1.95694303e+00 | -4.44262006e+00 3.43172458e+01 -1.95694303e+00 6 2.55694622e+01 -3.87042089e+01 1.77177732e+01 | 2.55694622e+01 -3.87042089e+01 1.77177732e+01 7 -7.45274122e+00 4.21697983e+01 5.86624692e+00 | -7.45274122e+00 4.21697983e+01 5.86624692e+00 8 -1.36741009e+01 -3.77828352e+01 -2.16270771e+01 | -1.36741009e+01 -3.77828352e+01 -2.16270771e+01 9 -4.44262006e+00 3.43172458e+01 -1.95694303e+00 | -4.44262006e+00 3.43172458e+01 -1.95694303e+00 10 2.55694622e+01 -3.87042089e+01 1.77177732e+01 | 2.55694622e+01 -3.87042089e+01 1.77177732e+01 11 -7.45274122e+00 4.21697983e+01 5.86624692e+00 | -7.45274122e+00 4.21697983e+01 5.86624692e+00 12 -1.36741009e+01 -3.77828352e+01 -2.16270771e+01 | -1.36741009e+01 -3.77828352e+01 -2.16270771e+01 13 -4.44262006e+00 3.43172458e+01 -1.95694303e+00 | -4.44262006e+00 3.43172458e+01 -1.95694303e+00 14 2.55694622e+01 -3.87042089e+01 1.77177732e+01 | 2.55694622e+01 -3.87042089e+01 1.77177732e+01 15 -7.45274122e+00 4.21697983e+01 5.86624692e+00 | -7.45274122e+00 4.21697983e+01 5.86624692e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = TFF (Configuration in file "config-In-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)) = 98.09954066074692 2^p V(r_1,...,r_N) = 98.09954066074687 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 7.98869829e+00 -3.01295611e+01 -2.55748857e+01 | 7.98869829e+00 -3.01295611e+01 -2.55748857e+01 1 -1.27612447e+01 2.85416964e+01 -2.65001631e+01 | -1.27612447e+01 2.85416964e+01 -2.65001631e+01 2 -1.37807948e+01 -3.11700620e+01 2.29798135e+01 | -1.37807948e+01 -3.11700620e+01 2.29798135e+01 3 1.85533412e+01 3.27579267e+01 2.90952352e+01 | 1.85533412e+01 3.27579267e+01 2.90952352e+01 4 7.98869829e+00 -3.01295611e+01 -2.55748857e+01 | 7.98869829e+00 -3.01295611e+01 -2.55748857e+01 5 -1.27612447e+01 2.85416964e+01 -2.65001631e+01 | -1.27612447e+01 2.85416964e+01 -2.65001631e+01 6 -1.37807948e+01 -3.11700620e+01 2.29798135e+01 | -1.37807948e+01 -3.11700620e+01 2.29798135e+01 7 1.85533412e+01 3.27579267e+01 2.90952352e+01 | 1.85533412e+01 3.27579267e+01 2.90952352e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = FTT (Configuration in file "config-In-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)) = 264.7972966492142 2^p V(r_1,...,r_N) = 264.79729664921405 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 -3.45186059e+01 1.44883284e+01 2.81546041e+01 | -3.45186059e+01 1.44883284e+01 2.81546041e+01 1 3.72283570e+01 -6.67897460e+00 1.52932568e+01 | 3.72283570e+01 -6.67897460e+00 1.52932568e+01 2 4.55182447e+01 2.06292623e+01 -2.69619205e+01 | 4.55182447e+01 2.06292623e+01 -2.69619205e+01 3 -4.82279958e+01 -2.84386161e+01 -1.64859404e+01 | -4.82279958e+01 -2.84386161e+01 -1.64859404e+01 4 -3.45186059e+01 1.44883284e+01 2.81546041e+01 | -3.45186059e+01 1.44883284e+01 2.81546041e+01 5 3.72283570e+01 -6.67897460e+00 1.52932568e+01 | 3.72283570e+01 -6.67897460e+00 1.52932568e+01 6 4.55182447e+01 2.06292623e+01 -2.69619205e+01 | 4.55182447e+01 2.06292623e+01 -2.69619205e+01 7 -4.82279958e+01 -2.84386161e+01 -1.64859404e+01 | -4.82279958e+01 -2.84386161e+01 -1.64859404e+01 8 -3.45186059e+01 1.44883284e+01 2.81546041e+01 | -3.45186059e+01 1.44883284e+01 2.81546041e+01 9 3.72283570e+01 -6.67897460e+00 1.52932568e+01 | 3.72283570e+01 -6.67897460e+00 1.52932568e+01 10 4.55182447e+01 2.06292623e+01 -2.69619205e+01 | 4.55182447e+01 2.06292623e+01 -2.69619205e+01 11 -4.82279958e+01 -2.84386161e+01 -1.64859404e+01 | -4.82279958e+01 -2.84386161e+01 -1.64859404e+01 12 -3.45186059e+01 1.44883284e+01 2.81546041e+01 | -3.45186059e+01 1.44883284e+01 2.81546041e+01 13 3.72283570e+01 -6.67897460e+00 1.52932568e+01 | 3.72283570e+01 -6.67897460e+00 1.52932568e+01 14 4.55182447e+01 2.06292623e+01 -2.69619205e+01 | 4.55182447e+01 2.06292623e+01 -2.69619205e+01 15 -4.82279958e+01 -2.84386161e+01 -1.64859404e+01 | -4.82279958e+01 -2.84386161e+01 -1.64859404e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = FTF (Configuration in file "config-In-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)) = 88.90427246956138 2^p V(r_1,...,r_N) = 88.90427246956138 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 -2.03472839e+01 3.99075577e+00 -3.16262457e+01 | -2.03472839e+01 3.99075577e+00 -3.16262457e+01 1 3.19600960e+01 -4.23041243e+00 -2.03004013e+01 | 3.19600960e+01 -4.23041243e+00 -2.03004013e+01 2 2.00747208e+01 5.01815711e+00 3.01672124e+01 | 2.00747208e+01 5.01815711e+00 3.01672124e+01 3 -3.16875329e+01 -4.77850045e+00 2.17594346e+01 | -3.16875329e+01 -4.77850045e+00 2.17594346e+01 4 -2.03472839e+01 3.99075577e+00 -3.16262457e+01 | -2.03472839e+01 3.99075577e+00 -3.16262457e+01 5 3.19600960e+01 -4.23041243e+00 -2.03004013e+01 | 3.19600960e+01 -4.23041243e+00 -2.03004013e+01 6 2.00747208e+01 5.01815711e+00 3.01672124e+01 | 2.00747208e+01 5.01815711e+00 3.01672124e+01 7 -3.16875329e+01 -4.77850045e+00 2.17594346e+01 | -3.16875329e+01 -4.77850045e+00 2.17594346e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = In, PBC = FFT (Configuration in file "config-In-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)) = 104.39557991115835 2^p V(r_1,...,r_N) = 104.39557991115838 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 -2.36183348e+01 -3.39187469e+01 -1.33183190e+01 | -2.36183348e+01 -3.39187469e+01 -1.33183190e+01 1 2.07216600e+01 2.98004419e+01 -5.19468982e+00 | 2.07216600e+01 2.98004419e+01 -5.19468982e+00 2 3.97218020e+01 -2.59856195e+01 8.66441887e+00 | 3.97218020e+01 -2.59856195e+01 8.66441887e+00 3 -3.68251272e+01 3.01039245e+01 9.84858992e+00 | -3.68251272e+01 3.01039245e+01 9.84858992e+00 4 -2.36183348e+01 -3.39187469e+01 -1.33183190e+01 | -2.36183348e+01 -3.39187469e+01 -1.33183190e+01 5 2.07216600e+01 2.98004419e+01 -5.19468982e+00 | 2.07216600e+01 2.98004419e+01 -5.19468982e+00 6 3.97218020e+01 -2.59856195e+01 8.66441887e+00 | 3.97218020e+01 -2.59856195e+01 8.66441887e+00 7 -3.68251272e+01 3.01039245e+01 9.84858992e+00 | -3.68251272e+01 3.01039245e+01 9.84858992e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-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)) = 1642.6976383557787 2^p V(r_1,...,r_N) = 1642.6976383557799 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 -4.99503919e+01 -1.48184723e+01 -3.47789255e+01 | -4.99503919e+01 -1.48184723e+01 -3.47789255e+01 1 -2.10825256e+01 4.29758528e+01 -5.52800399e+01 | -2.10825256e+01 4.29758528e+01 -5.52800399e+01 2 -1.08938377e+01 8.82509146e-01 8.47162124e+00 | -1.08938377e+01 8.82509146e-01 8.47162124e+00 3 8.19267551e+01 -2.90398897e+01 8.15873442e+01 | 8.19267551e+01 -2.90398897e+01 8.15873442e+01 4 -4.99503919e+01 -1.48184723e+01 -3.47789255e+01 | -4.99503919e+01 -1.48184723e+01 -3.47789255e+01 5 -2.10825256e+01 4.29758528e+01 -5.52800399e+01 | -2.10825256e+01 4.29758528e+01 -5.52800399e+01 6 -1.08938377e+01 8.82509146e-01 8.47162124e+00 | -1.08938377e+01 8.82509146e-01 8.47162124e+00 7 8.19267551e+01 -2.90398897e+01 8.15873442e+01 | 8.19267551e+01 -2.90398897e+01 8.15873442e+01 8 -4.99503919e+01 -1.48184723e+01 -3.47789255e+01 | -4.99503919e+01 -1.48184723e+01 -3.47789255e+01 9 -2.10825256e+01 4.29758528e+01 -5.52800399e+01 | -2.10825256e+01 4.29758528e+01 -5.52800399e+01 10 -1.08938377e+01 8.82509146e-01 8.47162124e+00 | -1.08938377e+01 8.82509146e-01 8.47162124e+00 11 8.19267551e+01 -2.90398897e+01 8.15873442e+01 | 8.19267551e+01 -2.90398897e+01 8.15873442e+01 12 -4.99503919e+01 -1.48184723e+01 -3.47789255e+01 | -4.99503919e+01 -1.48184723e+01 -3.47789255e+01 13 -2.10825256e+01 4.29758528e+01 -5.52800399e+01 | -2.10825256e+01 4.29758528e+01 -5.52800399e+01 14 -1.08938377e+01 8.82509146e-01 8.47162124e+00 | -1.08938377e+01 8.82509146e-01 8.47162124e+00 15 8.19267551e+01 -2.90398897e+01 8.15873442e+01 | 8.19267551e+01 -2.90398897e+01 8.15873442e+01 16 -4.99503919e+01 -1.48184723e+01 -3.47789255e+01 | -4.99503919e+01 -1.48184723e+01 -3.47789255e+01 17 -2.10825256e+01 4.29758528e+01 -5.52800399e+01 | -2.10825256e+01 4.29758528e+01 -5.52800399e+01 18 -1.08938377e+01 8.82509146e-01 8.47162124e+00 | -1.08938377e+01 8.82509146e-01 8.47162124e+00 19 8.19267551e+01 -2.90398897e+01 8.15873442e+01 | 8.19267551e+01 -2.90398897e+01 8.15873442e+01 20 -4.99503919e+01 -1.48184723e+01 -3.47789255e+01 | -4.99503919e+01 -1.48184723e+01 -3.47789255e+01 21 -2.10825256e+01 4.29758528e+01 -5.52800399e+01 | -2.10825256e+01 4.29758528e+01 -5.52800399e+01 22 -1.08938377e+01 8.82509146e-01 8.47162124e+00 | -1.08938377e+01 8.82509146e-01 8.47162124e+00 23 8.19267551e+01 -2.90398897e+01 8.15873442e+01 | 8.19267551e+01 -2.90398897e+01 8.15873442e+01 24 -4.99503919e+01 -1.48184723e+01 -3.47789255e+01 | -4.99503919e+01 -1.48184723e+01 -3.47789255e+01 25 -2.10825256e+01 4.29758528e+01 -5.52800399e+01 | -2.10825256e+01 4.29758528e+01 -5.52800399e+01 26 -1.08938377e+01 8.82509146e-01 8.47162124e+00 | -1.08938377e+01 8.82509146e-01 8.47162124e+00 27 8.19267551e+01 -2.90398897e+01 8.15873442e+01 | 8.19267551e+01 -2.90398897e+01 8.15873442e+01 28 -4.99503919e+01 -1.48184723e+01 -3.47789255e+01 | -4.99503919e+01 -1.48184723e+01 -3.47789255e+01 29 -2.10825256e+01 4.29758528e+01 -5.52800399e+01 | -2.10825256e+01 4.29758528e+01 -5.52800399e+01 30 -1.08938377e+01 8.82509146e-01 8.47162124e+00 | -1.08938377e+01 8.82509146e-01 8.47162124e+00 31 8.19267551e+01 -2.90398897e+01 8.15873442e+01 | 8.19267551e+01 -2.90398897e+01 8.15873442e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-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)) = 625.8283301938603 2^p V(r_1,...,r_N) = 625.8283301938611 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 -8.49713279e+01 -7.24777889e+01 -9.34179304e+01 | -8.49713279e+01 -7.24777889e+01 -9.34179304e+01 1 7.86078479e+01 9.43548825e+01 -9.76998435e+01 | 7.86078479e+01 9.43548825e+01 -9.76998435e+01 2 4.77543182e+01 -2.14198591e+01 9.89527379e+01 | 4.77543182e+01 -2.14198591e+01 9.89527379e+01 3 -4.13908382e+01 -4.57234470e-01 9.21650361e+01 | -4.13908382e+01 -4.57234470e-01 9.21650361e+01 4 -8.49713279e+01 -7.24777889e+01 -9.34179304e+01 | -8.49713279e+01 -7.24777889e+01 -9.34179304e+01 5 7.86078479e+01 9.43548825e+01 -9.76998435e+01 | 7.86078479e+01 9.43548825e+01 -9.76998435e+01 6 4.77543182e+01 -2.14198591e+01 9.89527379e+01 | 4.77543182e+01 -2.14198591e+01 9.89527379e+01 7 -4.13908382e+01 -4.57234470e-01 9.21650361e+01 | -4.13908382e+01 -4.57234470e-01 9.21650361e+01 8 -8.49713279e+01 -7.24777889e+01 -9.34179304e+01 | -8.49713279e+01 -7.24777889e+01 -9.34179304e+01 9 7.86078479e+01 9.43548825e+01 -9.76998435e+01 | 7.86078479e+01 9.43548825e+01 -9.76998435e+01 10 4.77543182e+01 -2.14198591e+01 9.89527379e+01 | 4.77543182e+01 -2.14198591e+01 9.89527379e+01 11 -4.13908382e+01 -4.57234470e-01 9.21650361e+01 | -4.13908382e+01 -4.57234470e-01 9.21650361e+01 12 -8.49713279e+01 -7.24777889e+01 -9.34179304e+01 | -8.49713279e+01 -7.24777889e+01 -9.34179304e+01 13 7.86078479e+01 9.43548825e+01 -9.76998435e+01 | 7.86078479e+01 9.43548825e+01 -9.76998435e+01 14 4.77543182e+01 -2.14198591e+01 9.89527379e+01 | 4.77543182e+01 -2.14198591e+01 9.89527379e+01 15 -4.13908382e+01 -4.57234470e-01 9.21650361e+01 | -4.13908382e+01 -4.57234470e-01 9.21650361e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-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)) = 580.2577802285977 2^p V(r_1,...,r_N) = 580.2577802285973 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 -6.66765884e+01 -6.87998255e+01 -7.98314746e+01 | -6.66765884e+01 -6.87998255e+01 -7.98314746e+01 1 -4.14510558e+01 8.17705826e+01 -3.31277757e+01 | -4.14510558e+01 8.17705826e+01 -3.31277757e+01 2 6.34543118e+01 -8.61077393e+01 8.14807418e+01 | 6.34543118e+01 -8.61077393e+01 8.14807418e+01 3 4.46733324e+01 7.31369822e+01 3.14785085e+01 | 4.46733324e+01 7.31369822e+01 3.14785085e+01 4 -6.66765884e+01 -6.87998255e+01 -7.98314746e+01 | -6.66765884e+01 -6.87998255e+01 -7.98314746e+01 5 -4.14510558e+01 8.17705826e+01 -3.31277757e+01 | -4.14510558e+01 8.17705826e+01 -3.31277757e+01 6 6.34543118e+01 -8.61077393e+01 8.14807418e+01 | 6.34543118e+01 -8.61077393e+01 8.14807418e+01 7 4.46733324e+01 7.31369822e+01 3.14785085e+01 | 4.46733324e+01 7.31369822e+01 3.14785085e+01 8 -6.66765884e+01 -6.87998255e+01 -7.98314746e+01 | -6.66765884e+01 -6.87998255e+01 -7.98314746e+01 9 -4.14510558e+01 8.17705826e+01 -3.31277757e+01 | -4.14510558e+01 8.17705826e+01 -3.31277757e+01 10 6.34543118e+01 -8.61077393e+01 8.14807418e+01 | 6.34543118e+01 -8.61077393e+01 8.14807418e+01 11 4.46733324e+01 7.31369822e+01 3.14785085e+01 | 4.46733324e+01 7.31369822e+01 3.14785085e+01 12 -6.66765884e+01 -6.87998255e+01 -7.98314746e+01 | -6.66765884e+01 -6.87998255e+01 -7.98314746e+01 13 -4.14510558e+01 8.17705826e+01 -3.31277757e+01 | -4.14510558e+01 8.17705826e+01 -3.31277757e+01 14 6.34543118e+01 -8.61077393e+01 8.14807418e+01 | 6.34543118e+01 -8.61077393e+01 8.14807418e+01 15 4.46733324e+01 7.31369822e+01 3.14785085e+01 | 4.46733324e+01 7.31369822e+01 3.14785085e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-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)) = 133.37377906914742 2^p V(r_1,...,r_N) = 133.37377906914742 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 -1.98199261e+01 -3.78359291e+01 -6.26330153e+01 | -1.98199261e+01 -3.78359291e+01 -6.26330153e+01 1 1.39106554e+01 5.53913001e+01 -4.64867902e+01 | 1.39106554e+01 5.53913001e+01 -4.64867902e+01 2 3.33992036e+01 -6.96891795e+01 5.20278744e+01 | 3.33992036e+01 -6.96891795e+01 5.20278744e+01 3 -2.74899328e+01 5.21338085e+01 5.70919310e+01 | -2.74899328e+01 5.21338085e+01 5.70919310e+01 4 -1.98199261e+01 -3.78359291e+01 -6.26330153e+01 | -1.98199261e+01 -3.78359291e+01 -6.26330153e+01 5 1.39106554e+01 5.53913001e+01 -4.64867902e+01 | 1.39106554e+01 5.53913001e+01 -4.64867902e+01 6 3.33992036e+01 -6.96891795e+01 5.20278744e+01 | 3.33992036e+01 -6.96891795e+01 5.20278744e+01 7 -2.74899328e+01 5.21338085e+01 5.70919310e+01 | -2.74899328e+01 5.21338085e+01 5.70919310e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-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)) = 684.8552600019407 2^p V(r_1,...,r_N) = 684.8552600019411 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 -1.32538197e+02 -7.29844556e+01 -3.60431461e+01 | -1.32538197e+02 -7.29844556e+01 -3.60431461e+01 1 1.20261837e+02 2.38119358e+01 -6.98015777e+01 | 1.20261837e+02 2.38119358e+01 -6.98015777e+01 2 1.08584735e+02 1.00396074e+01 7.70446131e+01 | 1.08584735e+02 1.00396074e+01 7.70446131e+01 3 -9.63083749e+01 3.91329125e+01 2.88001107e+01 | -9.63083749e+01 3.91329125e+01 2.88001107e+01 4 -1.32538197e+02 -7.29844556e+01 -3.60431461e+01 | -1.32538197e+02 -7.29844556e+01 -3.60431461e+01 5 1.20261837e+02 2.38119358e+01 -6.98015777e+01 | 1.20261837e+02 2.38119358e+01 -6.98015777e+01 6 1.08584735e+02 1.00396074e+01 7.70446131e+01 | 1.08584735e+02 1.00396074e+01 7.70446131e+01 7 -9.63083749e+01 3.91329125e+01 2.88001107e+01 | -9.63083749e+01 3.91329125e+01 2.88001107e+01 8 -1.32538197e+02 -7.29844556e+01 -3.60431461e+01 | -1.32538197e+02 -7.29844556e+01 -3.60431461e+01 9 1.20261837e+02 2.38119358e+01 -6.98015777e+01 | 1.20261837e+02 2.38119358e+01 -6.98015777e+01 10 1.08584735e+02 1.00396074e+01 7.70446131e+01 | 1.08584735e+02 1.00396074e+01 7.70446131e+01 11 -9.63083749e+01 3.91329125e+01 2.88001107e+01 | -9.63083749e+01 3.91329125e+01 2.88001107e+01 12 -1.32538197e+02 -7.29844556e+01 -3.60431461e+01 | -1.32538197e+02 -7.29844556e+01 -3.60431461e+01 13 1.20261837e+02 2.38119358e+01 -6.98015777e+01 | 1.20261837e+02 2.38119358e+01 -6.98015777e+01 14 1.08584735e+02 1.00396074e+01 7.70446131e+01 | 1.08584735e+02 1.00396074e+01 7.70446131e+01 15 -9.63083749e+01 3.91329125e+01 2.88001107e+01 | -9.63083749e+01 3.91329125e+01 2.88001107e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-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)) = 127.23151425324477 2^p V(r_1,...,r_N) = 127.23151425324485 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 -4.87988761e+01 3.41870881e+01 -6.14317661e+01 | -4.87988761e+01 3.41870881e+01 -6.14317661e+01 1 5.99824222e+01 -1.19086531e+01 -4.51794733e+01 | 5.99824222e+01 -1.19086531e+01 -4.51794733e+01 2 4.39374527e+01 -1.05835448e+01 4.85687441e+01 | 4.39374527e+01 -1.05835448e+01 4.85687441e+01 3 -5.51209988e+01 -1.16948902e+01 5.80424953e+01 | -5.51209988e+01 -1.16948902e+01 5.80424953e+01 4 -4.87988761e+01 3.41870881e+01 -6.14317661e+01 | -4.87988761e+01 3.41870881e+01 -6.14317661e+01 5 5.99824222e+01 -1.19086531e+01 -4.51794733e+01 | 5.99824222e+01 -1.19086531e+01 -4.51794733e+01 6 4.39374527e+01 -1.05835448e+01 4.85687441e+01 | 4.39374527e+01 -1.05835448e+01 4.85687441e+01 7 -5.51209988e+01 -1.16948902e+01 5.80424953e+01 | -5.51209988e+01 -1.16948902e+01 5.80424953e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-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)) = 300.6985774126894 2^p V(r_1,...,r_N) = 300.6985774126895 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 -1.07960823e+02 -1.16875568e+02 5.46784768e+01 | -1.07960823e+02 -1.16875568e+02 5.46784768e+01 1 1.05924837e+02 1.27133521e+02 6.19776558e+01 | 1.05924837e+02 1.27133521e+02 6.19776558e+01 2 1.03295332e+02 -1.11689528e+02 -6.38054032e+01 | 1.03295332e+02 -1.11689528e+02 -6.38054032e+01 3 -1.01259346e+02 1.01431575e+02 -5.28507294e+01 | -1.01259346e+02 1.01431575e+02 -5.28507294e+01 4 -1.07960823e+02 -1.16875568e+02 5.46784768e+01 | -1.07960823e+02 -1.16875568e+02 5.46784768e+01 5 1.05924837e+02 1.27133521e+02 6.19776558e+01 | 1.05924837e+02 1.27133521e+02 6.19776558e+01 6 1.03295332e+02 -1.11689528e+02 -6.38054032e+01 | 1.03295332e+02 -1.11689528e+02 -6.38054032e+01 7 -1.01259346e+02 1.01431575e+02 -5.28507294e+01 | -1.01259346e+02 1.01431575e+02 -5.28507294e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga In N, PBC = TTT (Configuration in file "config-GaInN-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)) = 569.0538947776913 2^p V(r_1,...,r_N) = 569.0538947776934 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 -2.32922622e+01 -4.70835673e+01 -9.01334704e+00 | -2.32922622e+01 -4.70835673e+01 -9.01334704e+00 1 3.43481680e+01 2.26774874e+01 -4.69567824e+00 | 3.43481680e+01 2.26774874e+01 -4.69567824e+00 2 2.55000971e+00 2.53190197e-02 2.86962039e+00 | 2.55000971e+00 2.53190197e-02 2.86962039e+00 3 -1.36059155e+01 2.43807609e+01 1.08394049e+01 | -1.36059155e+01 2.43807609e+01 1.08394049e+01 4 -2.32922622e+01 -4.70835673e+01 -9.01334704e+00 | -2.32922622e+01 -4.70835673e+01 -9.01334704e+00 5 3.43481680e+01 2.26774874e+01 -4.69567824e+00 | 3.43481680e+01 2.26774874e+01 -4.69567824e+00 6 2.55000971e+00 2.53190197e-02 2.86962039e+00 | 2.55000971e+00 2.53190197e-02 2.86962039e+00 7 -1.36059155e+01 2.43807609e+01 1.08394049e+01 | -1.36059155e+01 2.43807609e+01 1.08394049e+01 8 -2.32922622e+01 -4.70835673e+01 -9.01334704e+00 | -2.32922622e+01 -4.70835673e+01 -9.01334704e+00 9 3.43481680e+01 2.26774874e+01 -4.69567824e+00 | 3.43481680e+01 2.26774874e+01 -4.69567824e+00 10 2.55000971e+00 2.53190197e-02 2.86962039e+00 | 2.55000971e+00 2.53190197e-02 2.86962039e+00 11 -1.36059155e+01 2.43807609e+01 1.08394049e+01 | -1.36059155e+01 2.43807609e+01 1.08394049e+01 12 -2.32922622e+01 -4.70835673e+01 -9.01334704e+00 | -2.32922622e+01 -4.70835673e+01 -9.01334704e+00 13 3.43481680e+01 2.26774874e+01 -4.69567824e+00 | 3.43481680e+01 2.26774874e+01 -4.69567824e+00 14 2.55000971e+00 2.53190197e-02 2.86962039e+00 | 2.55000971e+00 2.53190197e-02 2.86962039e+00 15 -1.36059155e+01 2.43807609e+01 1.08394049e+01 | -1.36059155e+01 2.43807609e+01 1.08394049e+01 16 -2.32922622e+01 -4.70835673e+01 -9.01334704e+00 | -2.32922622e+01 -4.70835673e+01 -9.01334704e+00 17 3.43481680e+01 2.26774874e+01 -4.69567824e+00 | 3.43481680e+01 2.26774874e+01 -4.69567824e+00 18 2.55000971e+00 2.53190197e-02 2.86962039e+00 | 2.55000971e+00 2.53190197e-02 2.86962039e+00 19 -1.36059155e+01 2.43807609e+01 1.08394049e+01 | -1.36059155e+01 2.43807609e+01 1.08394049e+01 20 -2.32922622e+01 -4.70835673e+01 -9.01334704e+00 | -2.32922622e+01 -4.70835673e+01 -9.01334704e+00 21 3.43481680e+01 2.26774874e+01 -4.69567824e+00 | 3.43481680e+01 2.26774874e+01 -4.69567824e+00 22 2.55000971e+00 2.53190197e-02 2.86962039e+00 | 2.55000971e+00 2.53190197e-02 2.86962039e+00 23 -1.36059155e+01 2.43807609e+01 1.08394049e+01 | -1.36059155e+01 2.43807609e+01 1.08394049e+01 24 -2.32922622e+01 -4.70835673e+01 -9.01334704e+00 | -2.32922622e+01 -4.70835673e+01 -9.01334704e+00 25 3.43481680e+01 2.26774874e+01 -4.69567824e+00 | 3.43481680e+01 2.26774874e+01 -4.69567824e+00 26 2.55000971e+00 2.53190197e-02 2.86962039e+00 | 2.55000971e+00 2.53190197e-02 2.86962039e+00 27 -1.36059155e+01 2.43807609e+01 1.08394049e+01 | -1.36059155e+01 2.43807609e+01 1.08394049e+01 28 -2.32922622e+01 -4.70835673e+01 -9.01334704e+00 | -2.32922622e+01 -4.70835673e+01 -9.01334704e+00 29 3.43481680e+01 2.26774874e+01 -4.69567824e+00 | 3.43481680e+01 2.26774874e+01 -4.69567824e+00 30 2.55000971e+00 2.53190197e-02 2.86962039e+00 | 2.55000971e+00 2.53190197e-02 2.86962039e+00 31 -1.36059155e+01 2.43807609e+01 1.08394049e+01 | -1.36059155e+01 2.43807609e+01 1.08394049e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga In N, PBC = TTF (Configuration in file "config-GaInN-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)) = 198.18609931159722 2^p V(r_1,...,r_N) = 198.1860993115973 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 -8.99310835e+00 -6.77696352e-01 -2.16290331e+01 | -8.99310835e+00 -6.77696352e-01 -2.16290331e+01 1 1.54227602e+01 1.10688334e+00 -5.58954008e+01 | 1.54227602e+01 1.10688334e+00 -5.58954008e+01 2 1.82490019e+01 -7.24620856e+00 3.65597162e+01 | 1.82490019e+01 -7.24620856e+00 3.65597162e+01 3 -2.46786538e+01 6.81702158e+00 4.09647177e+01 | -2.46786538e+01 6.81702158e+00 4.09647177e+01 4 -8.99310835e+00 -6.77696352e-01 -2.16290331e+01 | -8.99310835e+00 -6.77696352e-01 -2.16290331e+01 5 1.54227602e+01 1.10688334e+00 -5.58954008e+01 | 1.54227602e+01 1.10688334e+00 -5.58954008e+01 6 1.82490019e+01 -7.24620856e+00 3.65597162e+01 | 1.82490019e+01 -7.24620856e+00 3.65597162e+01 7 -2.46786538e+01 6.81702158e+00 4.09647177e+01 | -2.46786538e+01 6.81702158e+00 4.09647177e+01 8 -8.99310835e+00 -6.77696352e-01 -2.16290331e+01 | -8.99310835e+00 -6.77696352e-01 -2.16290331e+01 9 1.54227602e+01 1.10688334e+00 -5.58954008e+01 | 1.54227602e+01 1.10688334e+00 -5.58954008e+01 10 1.82490019e+01 -7.24620856e+00 3.65597162e+01 | 1.82490019e+01 -7.24620856e+00 3.65597162e+01 11 -2.46786538e+01 6.81702158e+00 4.09647177e+01 | -2.46786538e+01 6.81702158e+00 4.09647177e+01 12 -8.99310835e+00 -6.77696352e-01 -2.16290331e+01 | -8.99310835e+00 -6.77696352e-01 -2.16290331e+01 13 1.54227602e+01 1.10688334e+00 -5.58954008e+01 | 1.54227602e+01 1.10688334e+00 -5.58954008e+01 14 1.82490019e+01 -7.24620856e+00 3.65597162e+01 | 1.82490019e+01 -7.24620856e+00 3.65597162e+01 15 -2.46786538e+01 6.81702158e+00 4.09647177e+01 | -2.46786538e+01 6.81702158e+00 4.09647177e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga In N, PBC = TFT (Configuration in file "config-GaInN-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)) = 217.69447315526827 2^p V(r_1,...,r_N) = 217.69447315526867 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 7.47935651e-01 -2.51448893e+01 3.18509963e+00 | 7.47935651e-01 -2.51448893e+01 3.18509963e+00 1 2.43250322e+00 4.83528759e+01 -2.84703602e+01 | 2.43250322e+00 4.83528759e+01 -2.84703602e+01 2 -2.49268676e+00 -5.86631212e+01 1.66142408e+01 | -2.49268676e+00 -5.86631212e+01 1.66142408e+01 3 -6.87752115e-01 3.54551346e+01 8.67101979e+00 | -6.87752115e-01 3.54551346e+01 8.67101979e+00 4 7.47935651e-01 -2.51448893e+01 3.18509963e+00 | 7.47935651e-01 -2.51448893e+01 3.18509963e+00 5 2.43250322e+00 4.83528759e+01 -2.84703602e+01 | 2.43250322e+00 4.83528759e+01 -2.84703602e+01 6 -2.49268676e+00 -5.86631212e+01 1.66142408e+01 | -2.49268676e+00 -5.86631212e+01 1.66142408e+01 7 -6.87752115e-01 3.54551346e+01 8.67101979e+00 | -6.87752115e-01 3.54551346e+01 8.67101979e+00 8 7.47935651e-01 -2.51448893e+01 3.18509963e+00 | 7.47935651e-01 -2.51448893e+01 3.18509963e+00 9 2.43250322e+00 4.83528759e+01 -2.84703602e+01 | 2.43250322e+00 4.83528759e+01 -2.84703602e+01 10 -2.49268676e+00 -5.86631212e+01 1.66142408e+01 | -2.49268676e+00 -5.86631212e+01 1.66142408e+01 11 -6.87752115e-01 3.54551346e+01 8.67101979e+00 | -6.87752115e-01 3.54551346e+01 8.67101979e+00 12 7.47935651e-01 -2.51448893e+01 3.18509963e+00 | 7.47935651e-01 -2.51448893e+01 3.18509963e+00 13 2.43250322e+00 4.83528759e+01 -2.84703602e+01 | 2.43250322e+00 4.83528759e+01 -2.84703602e+01 14 -2.49268676e+00 -5.86631212e+01 1.66142408e+01 | -2.49268676e+00 -5.86631212e+01 1.66142408e+01 15 -6.87752115e-01 3.54551346e+01 8.67101979e+00 | -6.87752115e-01 3.54551346e+01 8.67101979e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga In N, PBC = TFF (Configuration in file "config-GaInN-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)) = 78.11540075069756 2^p V(r_1,...,r_N) = 78.11540075069757 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 2.92550502e+01 -3.09892389e+01 -6.10055051e+01 | 2.92550502e+01 -3.09892389e+01 -6.10055051e+01 1 -2.05162686e+00 1.44539513e+01 -6.42415882e+00 | -2.05162686e+00 1.44539513e+01 -6.42415882e+00 2 -3.49303170e+01 -1.82783909e+01 5.13568558e+01 | -3.49303170e+01 -1.82783909e+01 5.13568558e+01 3 7.72689374e+00 3.48136784e+01 1.60728082e+01 | 7.72689374e+00 3.48136784e+01 1.60728082e+01 4 2.92550502e+01 -3.09892389e+01 -6.10055051e+01 | 2.92550502e+01 -3.09892389e+01 -6.10055051e+01 5 -2.05162686e+00 1.44539513e+01 -6.42415882e+00 | -2.05162686e+00 1.44539513e+01 -6.42415882e+00 6 -3.49303170e+01 -1.82783909e+01 5.13568558e+01 | -3.49303170e+01 -1.82783909e+01 5.13568558e+01 7 7.72689374e+00 3.48136784e+01 1.60728082e+01 | 7.72689374e+00 3.48136784e+01 1.60728082e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga In N, PBC = FTT (Configuration in file "config-GaInN-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)) = 293.62265374798096 2^p V(r_1,...,r_N) = 293.6226537479811 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 -4.80060608e+01 -1.49411255e+01 7.19834530e+00 | -4.80060608e+01 -1.49411255e+01 7.19834530e+00 1 1.94046767e+01 7.32922678e-01 -7.13110921e+00 | 1.94046767e+01 7.32922678e-01 -7.13110921e+00 2 7.06300992e+01 -1.12093743e+01 3.61281458e+00 | 7.06300992e+01 -1.12093743e+01 3.61281458e+00 3 -4.20287151e+01 2.54175772e+01 -3.68005067e+00 | -4.20287151e+01 2.54175772e+01 -3.68005067e+00 4 -4.80060608e+01 -1.49411255e+01 7.19834530e+00 | -4.80060608e+01 -1.49411255e+01 7.19834530e+00 5 1.94046767e+01 7.32922678e-01 -7.13110921e+00 | 1.94046767e+01 7.32922678e-01 -7.13110921e+00 6 7.06300992e+01 -1.12093743e+01 3.61281458e+00 | 7.06300992e+01 -1.12093743e+01 3.61281458e+00 7 -4.20287151e+01 2.54175772e+01 -3.68005067e+00 | -4.20287151e+01 2.54175772e+01 -3.68005067e+00 8 -4.80060608e+01 -1.49411255e+01 7.19834530e+00 | -4.80060608e+01 -1.49411255e+01 7.19834530e+00 9 1.94046767e+01 7.32922678e-01 -7.13110921e+00 | 1.94046767e+01 7.32922678e-01 -7.13110921e+00 10 7.06300992e+01 -1.12093743e+01 3.61281458e+00 | 7.06300992e+01 -1.12093743e+01 3.61281458e+00 11 -4.20287151e+01 2.54175772e+01 -3.68005067e+00 | -4.20287151e+01 2.54175772e+01 -3.68005067e+00 12 -4.80060608e+01 -1.49411255e+01 7.19834530e+00 | -4.80060608e+01 -1.49411255e+01 7.19834530e+00 13 1.94046767e+01 7.32922678e-01 -7.13110921e+00 | 1.94046767e+01 7.32922678e-01 -7.13110921e+00 14 7.06300992e+01 -1.12093743e+01 3.61281458e+00 | 7.06300992e+01 -1.12093743e+01 3.61281458e+00 15 -4.20287151e+01 2.54175772e+01 -3.68005067e+00 | -4.20287151e+01 2.54175772e+01 -3.68005067e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga In N, PBC = FTF (Configuration in file "config-GaInN-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)) = 68.28331001561826 2^p V(r_1,...,r_N) = 68.28331001561826 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 -3.58776524e+01 2.35243556e+01 -2.53804702e+01 | -3.58776524e+01 2.35243556e+01 -2.53804702e+01 1 4.34853717e+01 -1.57532001e+01 -1.76504318e+01 | 4.34853717e+01 -1.57532001e+01 -1.76504318e+01 2 8.23767084e+00 1.60288644e+00 9.06099319e+00 | 8.23767084e+00 1.60288644e+00 9.06099319e+00 3 -1.58453901e+01 -9.37404192e+00 3.39699088e+01 | -1.58453901e+01 -9.37404192e+00 3.39699088e+01 4 -3.58776524e+01 2.35243556e+01 -2.53804702e+01 | -3.58776524e+01 2.35243556e+01 -2.53804702e+01 5 4.34853717e+01 -1.57532001e+01 -1.76504318e+01 | 4.34853717e+01 -1.57532001e+01 -1.76504318e+01 6 8.23767084e+00 1.60288644e+00 9.06099319e+00 | 8.23767084e+00 1.60288644e+00 9.06099319e+00 7 -1.58453901e+01 -9.37404192e+00 3.39699088e+01 | -1.58453901e+01 -9.37404192e+00 3.39699088e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ga In N, PBC = FFT (Configuration in file "config-GaInN-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)) = 52.938491785533216 2^p V(r_1,...,r_N) = 52.93849178553323 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 -1.20049014e+01 -7.80953869e+00 -1.55545681e+00 | -1.20049014e+01 -7.80953869e+00 -1.55545681e+00 1 1.44235608e+01 3.09941341e+01 -8.82305376e+00 | 1.44235608e+01 3.09941341e+01 -8.82305376e+00 2 2.00394334e+01 -3.71897669e+01 7.86841996e+00 | 2.00394334e+01 -3.71897669e+01 7.86841996e+00 3 -2.24580928e+01 1.40051715e+01 2.51009061e+00 | -2.24580928e+01 1.40051715e+01 2.51009061e+00 4 -1.20049014e+01 -7.80953869e+00 -1.55545681e+00 | -1.20049014e+01 -7.80953869e+00 -1.55545681e+00 5 1.44235608e+01 3.09941341e+01 -8.82305376e+00 | 1.44235608e+01 3.09941341e+01 -8.82305376e+00 6 2.00394334e+01 -3.71897669e+01 7.86841996e+00 | 2.00394334e+01 -3.71897669e+01 7.86841996e+00 7 -2.24580928e+01 1.40051715e+01 2.51009061e+00 | -2.24580928e+01 1.40051715e+01 2.51009061e+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 10:16:21) ===