!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 Supported species : Cr Fe Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-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)) = 1177.9387151783221 2^p V(r_1,...,r_N) = 1177.9387151783242 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 3.55681360e+01 -9.52984340e+01 -7.02757927e+01 | 3.55681360e+01 -9.52984340e+01 -7.02757927e+01 1 -1.95188621e+02 6.97072722e+01 5.13939292e+01 | -1.95188621e+02 6.97072722e+01 5.13939292e+01 2 8.03631291e+01 4.88382905e+01 -6.97144397e+01 | 8.03631291e+01 4.88382905e+01 -6.97144397e+01 3 7.92573557e+01 -2.32471287e+01 8.85963031e+01 | 7.92573557e+01 -2.32471287e+01 8.85963031e+01 4 3.55681360e+01 -9.52984340e+01 -7.02757927e+01 | 3.55681360e+01 -9.52984340e+01 -7.02757927e+01 5 -1.95188621e+02 6.97072722e+01 5.13939292e+01 | -1.95188621e+02 6.97072722e+01 5.13939292e+01 6 8.03631291e+01 4.88382905e+01 -6.97144397e+01 | 8.03631291e+01 4.88382905e+01 -6.97144397e+01 7 7.92573557e+01 -2.32471287e+01 8.85963031e+01 | 7.92573557e+01 -2.32471287e+01 8.85963031e+01 8 3.55681360e+01 -9.52984340e+01 -7.02757927e+01 | 3.55681360e+01 -9.52984340e+01 -7.02757927e+01 9 -1.95188621e+02 6.97072722e+01 5.13939292e+01 | -1.95188621e+02 6.97072722e+01 5.13939292e+01 10 8.03631291e+01 4.88382905e+01 -6.97144397e+01 | 8.03631291e+01 4.88382905e+01 -6.97144397e+01 11 7.92573557e+01 -2.32471287e+01 8.85963031e+01 | 7.92573557e+01 -2.32471287e+01 8.85963031e+01 12 3.55681360e+01 -9.52984340e+01 -7.02757927e+01 | 3.55681360e+01 -9.52984340e+01 -7.02757927e+01 13 -1.95188621e+02 6.97072722e+01 5.13939292e+01 | -1.95188621e+02 6.97072722e+01 5.13939292e+01 14 8.03631291e+01 4.88382905e+01 -6.97144397e+01 | 8.03631291e+01 4.88382905e+01 -6.97144397e+01 15 7.92573557e+01 -2.32471287e+01 8.85963031e+01 | 7.92573557e+01 -2.32471287e+01 8.85963031e+01 16 3.55681360e+01 -9.52984340e+01 -7.02757927e+01 | 3.55681360e+01 -9.52984340e+01 -7.02757927e+01 17 -1.95188621e+02 6.97072722e+01 5.13939292e+01 | -1.95188621e+02 6.97072722e+01 5.13939292e+01 18 8.03631291e+01 4.88382905e+01 -6.97144397e+01 | 8.03631291e+01 4.88382905e+01 -6.97144397e+01 19 7.92573557e+01 -2.32471287e+01 8.85963031e+01 | 7.92573557e+01 -2.32471287e+01 8.85963031e+01 20 3.55681360e+01 -9.52984340e+01 -7.02757927e+01 | 3.55681360e+01 -9.52984340e+01 -7.02757927e+01 21 -1.95188621e+02 6.97072722e+01 5.13939292e+01 | -1.95188621e+02 6.97072722e+01 5.13939292e+01 22 8.03631291e+01 4.88382905e+01 -6.97144397e+01 | 8.03631291e+01 4.88382905e+01 -6.97144397e+01 23 7.92573557e+01 -2.32471287e+01 8.85963031e+01 | 7.92573557e+01 -2.32471287e+01 8.85963031e+01 24 3.55681360e+01 -9.52984340e+01 -7.02757927e+01 | 3.55681360e+01 -9.52984340e+01 -7.02757927e+01 25 -1.95188621e+02 6.97072722e+01 5.13939292e+01 | -1.95188621e+02 6.97072722e+01 5.13939292e+01 26 8.03631291e+01 4.88382905e+01 -6.97144397e+01 | 8.03631291e+01 4.88382905e+01 -6.97144397e+01 27 7.92573557e+01 -2.32471287e+01 8.85963031e+01 | 7.92573557e+01 -2.32471287e+01 8.85963031e+01 28 3.55681360e+01 -9.52984340e+01 -7.02757927e+01 | 3.55681360e+01 -9.52984340e+01 -7.02757927e+01 29 -1.95188621e+02 6.97072722e+01 5.13939292e+01 | -1.95188621e+02 6.97072722e+01 5.13939292e+01 30 8.03631291e+01 4.88382905e+01 -6.97144397e+01 | 8.03631291e+01 4.88382905e+01 -6.97144397e+01 31 7.92573557e+01 -2.32471287e+01 8.85963031e+01 | 7.92573557e+01 -2.32471287e+01 8.85963031e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-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)) = 362.26399444430945 2^p V(r_1,...,r_N) = 362.26399444430854 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 -4.78568600e+01 -1.05596892e+02 -6.90172361e+01 | -4.78568600e+01 -1.05596892e+02 -6.90172361e+01 1 1.05924671e+02 1.49317517e+02 -1.61988785e+02 | 1.05924671e+02 1.49317517e+02 -1.61988785e+02 2 -1.66271054e+01 -1.22168054e+02 1.29588416e+02 | -1.66271054e+01 -1.22168054e+02 1.29588416e+02 3 -4.14407055e+01 7.84474290e+01 1.01417605e+02 | -4.14407055e+01 7.84474290e+01 1.01417605e+02 4 -4.78568600e+01 -1.05596892e+02 -6.90172361e+01 | -4.78568600e+01 -1.05596892e+02 -6.90172361e+01 5 1.05924671e+02 1.49317517e+02 -1.61988785e+02 | 1.05924671e+02 1.49317517e+02 -1.61988785e+02 6 -1.66271054e+01 -1.22168054e+02 1.29588416e+02 | -1.66271054e+01 -1.22168054e+02 1.29588416e+02 7 -4.14407055e+01 7.84474290e+01 1.01417605e+02 | -4.14407055e+01 7.84474290e+01 1.01417605e+02 8 -4.78568600e+01 -1.05596892e+02 -6.90172361e+01 | -4.78568600e+01 -1.05596892e+02 -6.90172361e+01 9 1.05924671e+02 1.49317517e+02 -1.61988785e+02 | 1.05924671e+02 1.49317517e+02 -1.61988785e+02 10 -1.66271054e+01 -1.22168054e+02 1.29588416e+02 | -1.66271054e+01 -1.22168054e+02 1.29588416e+02 11 -4.14407055e+01 7.84474290e+01 1.01417605e+02 | -4.14407055e+01 7.84474290e+01 1.01417605e+02 12 -4.78568600e+01 -1.05596892e+02 -6.90172361e+01 | -4.78568600e+01 -1.05596892e+02 -6.90172361e+01 13 1.05924671e+02 1.49317517e+02 -1.61988785e+02 | 1.05924671e+02 1.49317517e+02 -1.61988785e+02 14 -1.66271054e+01 -1.22168054e+02 1.29588416e+02 | -1.66271054e+01 -1.22168054e+02 1.29588416e+02 15 -4.14407055e+01 7.84474290e+01 1.01417605e+02 | -4.14407055e+01 7.84474290e+01 1.01417605e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-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)) = 479.47123910658553 2^p V(r_1,...,r_N) = 479.4712391065858 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 -6.35119890e+01 -1.51811504e+02 6.83998565e+01 | -6.35119890e+01 -1.51811504e+02 6.83998565e+01 1 1.27761136e+02 1.89783710e+02 7.80505501e+01 | 1.27761136e+02 1.89783710e+02 7.80505501e+01 2 1.09591386e+02 -2.00787850e+02 -1.16426613e+02 | 1.09591386e+02 -2.00787850e+02 -1.16426613e+02 3 -1.73840533e+02 1.62815644e+02 -3.00237931e+01 | -1.73840533e+02 1.62815644e+02 -3.00237931e+01 4 -6.35119890e+01 -1.51811504e+02 6.83998565e+01 | -6.35119890e+01 -1.51811504e+02 6.83998565e+01 5 1.27761136e+02 1.89783710e+02 7.80505501e+01 | 1.27761136e+02 1.89783710e+02 7.80505501e+01 6 1.09591386e+02 -2.00787850e+02 -1.16426613e+02 | 1.09591386e+02 -2.00787850e+02 -1.16426613e+02 7 -1.73840533e+02 1.62815644e+02 -3.00237931e+01 | -1.73840533e+02 1.62815644e+02 -3.00237931e+01 8 -6.35119890e+01 -1.51811504e+02 6.83998565e+01 | -6.35119890e+01 -1.51811504e+02 6.83998565e+01 9 1.27761136e+02 1.89783710e+02 7.80505501e+01 | 1.27761136e+02 1.89783710e+02 7.80505501e+01 10 1.09591386e+02 -2.00787850e+02 -1.16426613e+02 | 1.09591386e+02 -2.00787850e+02 -1.16426613e+02 11 -1.73840533e+02 1.62815644e+02 -3.00237931e+01 | -1.73840533e+02 1.62815644e+02 -3.00237931e+01 12 -6.35119890e+01 -1.51811504e+02 6.83998565e+01 | -6.35119890e+01 -1.51811504e+02 6.83998565e+01 13 1.27761136e+02 1.89783710e+02 7.80505501e+01 | 1.27761136e+02 1.89783710e+02 7.80505501e+01 14 1.09591386e+02 -2.00787850e+02 -1.16426613e+02 | 1.09591386e+02 -2.00787850e+02 -1.16426613e+02 15 -1.73840533e+02 1.62815644e+02 -3.00237931e+01 | -1.73840533e+02 1.62815644e+02 -3.00237931e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-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)) = 133.02710755010642 2^p V(r_1,...,r_N) = 133.02710755010654 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 -9.74956623e+01 -9.27552072e+01 -6.61353140e+01 | -9.74956623e+01 -9.27552072e+01 -6.61353140e+01 1 1.53510365e+02 1.06924773e+02 -1.13335858e+02 | 1.53510365e+02 1.06924773e+02 -1.13335858e+02 2 7.82970570e+01 -1.14022856e+02 8.92589523e+01 | 7.82970570e+01 -1.14022856e+02 8.92589523e+01 3 -1.34311759e+02 9.98532899e+01 9.02122194e+01 | -1.34311759e+02 9.98532899e+01 9.02122194e+01 4 -9.74956623e+01 -9.27552072e+01 -6.61353140e+01 | -9.74956623e+01 -9.27552072e+01 -6.61353140e+01 5 1.53510365e+02 1.06924773e+02 -1.13335858e+02 | 1.53510365e+02 1.06924773e+02 -1.13335858e+02 6 7.82970570e+01 -1.14022856e+02 8.92589523e+01 | 7.82970570e+01 -1.14022856e+02 8.92589523e+01 7 -1.34311759e+02 9.98532899e+01 9.02122194e+01 | -1.34311759e+02 9.98532899e+01 9.02122194e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-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)) = 626.3108092851318 2^p V(r_1,...,r_N) = 626.310809285132 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 -1.86022011e+02 1.50689217e+02 -1.22028022e+02 | -1.86022011e+02 1.50689217e+02 -1.22028022e+02 1 1.93753651e+02 -2.02594801e+02 -7.55869788e+01 | 1.93753651e+02 -2.02594801e+02 -7.55869788e+01 2 1.53511724e+02 1.48978650e+02 7.07597336e+01 | 1.53511724e+02 1.48978650e+02 7.07597336e+01 3 -1.61243364e+02 -9.70730662e+01 1.26855267e+02 | -1.61243364e+02 -9.70730662e+01 1.26855267e+02 4 -1.86022011e+02 1.50689217e+02 -1.22028022e+02 | -1.86022011e+02 1.50689217e+02 -1.22028022e+02 5 1.93753651e+02 -2.02594801e+02 -7.55869788e+01 | 1.93753651e+02 -2.02594801e+02 -7.55869788e+01 6 1.53511724e+02 1.48978650e+02 7.07597336e+01 | 1.53511724e+02 1.48978650e+02 7.07597336e+01 7 -1.61243364e+02 -9.70730662e+01 1.26855267e+02 | -1.61243364e+02 -9.70730662e+01 1.26855267e+02 8 -1.86022011e+02 1.50689217e+02 -1.22028022e+02 | -1.86022011e+02 1.50689217e+02 -1.22028022e+02 9 1.93753651e+02 -2.02594801e+02 -7.55869788e+01 | 1.93753651e+02 -2.02594801e+02 -7.55869788e+01 10 1.53511724e+02 1.48978650e+02 7.07597336e+01 | 1.53511724e+02 1.48978650e+02 7.07597336e+01 11 -1.61243364e+02 -9.70730662e+01 1.26855267e+02 | -1.61243364e+02 -9.70730662e+01 1.26855267e+02 12 -1.86022011e+02 1.50689217e+02 -1.22028022e+02 | -1.86022011e+02 1.50689217e+02 -1.22028022e+02 13 1.93753651e+02 -2.02594801e+02 -7.55869788e+01 | 1.93753651e+02 -2.02594801e+02 -7.55869788e+01 14 1.53511724e+02 1.48978650e+02 7.07597336e+01 | 1.53511724e+02 1.48978650e+02 7.07597336e+01 15 -1.61243364e+02 -9.70730662e+01 1.26855267e+02 | -1.61243364e+02 -9.70730662e+01 1.26855267e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-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)) = 289.7488855375035 2^p V(r_1,...,r_N) = 289.74888553750367 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 -1.62622945e+02 5.23564388e+01 -1.86990606e+02 | -1.62622945e+02 5.23564388e+01 -1.86990606e+02 1 1.73566270e+02 -1.12915471e+02 -1.69781743e+02 | 1.73566270e+02 -1.12915471e+02 -1.69781743e+02 2 1.71362479e+02 5.27559498e+01 2.15050615e+02 | 1.71362479e+02 5.27559498e+01 2.15050615e+02 3 -1.82305803e+02 7.80308260e+00 1.41721734e+02 | -1.82305803e+02 7.80308260e+00 1.41721734e+02 4 -1.62622945e+02 5.23564388e+01 -1.86990606e+02 | -1.62622945e+02 5.23564388e+01 -1.86990606e+02 5 1.73566270e+02 -1.12915471e+02 -1.69781743e+02 | 1.73566270e+02 -1.12915471e+02 -1.69781743e+02 6 1.71362479e+02 5.27559498e+01 2.15050615e+02 | 1.71362479e+02 5.27559498e+01 2.15050615e+02 7 -1.82305803e+02 7.80308260e+00 1.41721734e+02 | -1.82305803e+02 7.80308260e+00 1.41721734e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-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)) = 355.2093643808677 2^p V(r_1,...,r_N) = 355.20936438086795 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 -1.95436529e+02 -1.70677653e+02 1.06875700e+02 | -1.95436529e+02 -1.70677653e+02 1.06875700e+02 1 1.66536628e+02 1.53168058e+02 9.93237361e+01 | 1.66536628e+02 1.53168058e+02 9.93237361e+01 2 2.00942574e+02 -2.01602432e+02 -1.00807713e+02 | 2.00942574e+02 -2.01602432e+02 -1.00807713e+02 3 -1.72042673e+02 2.19112026e+02 -1.05391724e+02 | -1.72042673e+02 2.19112026e+02 -1.05391724e+02 4 -1.95436529e+02 -1.70677653e+02 1.06875700e+02 | -1.95436529e+02 -1.70677653e+02 1.06875700e+02 5 1.66536628e+02 1.53168058e+02 9.93237361e+01 | 1.66536628e+02 1.53168058e+02 9.93237361e+01 6 2.00942574e+02 -2.01602432e+02 -1.00807713e+02 | 2.00942574e+02 -2.01602432e+02 -1.00807713e+02 7 -1.72042673e+02 2.19112026e+02 -1.05391724e+02 | -1.72042673e+02 2.19112026e+02 -1.05391724e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-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)) = 171.64997578688045 2^p V(r_1,...,r_N) = 171.649975786881 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 -4.70290741e+01 -9.75157014e+00 -1.91925184e+01 | -4.70290741e+01 -9.75157014e+00 -1.91925184e+01 1 2.38579146e+01 7.99767058e+00 4.87516243e+00 | 2.38579146e+01 7.99767058e+00 4.87516243e+00 2 3.76725767e+01 -1.29074413e+01 3.42022217e+01 | 3.76725767e+01 -1.29074413e+01 3.42022217e+01 3 -1.45014173e+01 1.46613409e+01 -1.98848658e+01 | -1.45014173e+01 1.46613409e+01 -1.98848658e+01 4 -4.70290741e+01 -9.75157014e+00 -1.91925184e+01 | -4.70290741e+01 -9.75157014e+00 -1.91925184e+01 5 2.38579146e+01 7.99767058e+00 4.87516243e+00 | 2.38579146e+01 7.99767058e+00 4.87516243e+00 6 3.76725767e+01 -1.29074413e+01 3.42022217e+01 | 3.76725767e+01 -1.29074413e+01 3.42022217e+01 7 -1.45014173e+01 1.46613409e+01 -1.98848658e+01 | -1.45014173e+01 1.46613409e+01 -1.98848658e+01 8 -4.70290741e+01 -9.75157014e+00 -1.91925184e+01 | -4.70290741e+01 -9.75157014e+00 -1.91925184e+01 9 2.38579146e+01 7.99767058e+00 4.87516243e+00 | 2.38579146e+01 7.99767058e+00 4.87516243e+00 10 3.76725767e+01 -1.29074413e+01 3.42022217e+01 | 3.76725767e+01 -1.29074413e+01 3.42022217e+01 11 -1.45014173e+01 1.46613409e+01 -1.98848658e+01 | -1.45014173e+01 1.46613409e+01 -1.98848658e+01 12 -4.70290741e+01 -9.75157014e+00 -1.91925184e+01 | -4.70290741e+01 -9.75157014e+00 -1.91925184e+01 13 2.38579146e+01 7.99767058e+00 4.87516243e+00 | 2.38579146e+01 7.99767058e+00 4.87516243e+00 14 3.76725767e+01 -1.29074413e+01 3.42022217e+01 | 3.76725767e+01 -1.29074413e+01 3.42022217e+01 15 -1.45014173e+01 1.46613409e+01 -1.98848658e+01 | -1.45014173e+01 1.46613409e+01 -1.98848658e+01 16 -4.70290741e+01 -9.75157014e+00 -1.91925184e+01 | -4.70290741e+01 -9.75157014e+00 -1.91925184e+01 17 2.38579146e+01 7.99767058e+00 4.87516243e+00 | 2.38579146e+01 7.99767058e+00 4.87516243e+00 18 3.76725767e+01 -1.29074413e+01 3.42022217e+01 | 3.76725767e+01 -1.29074413e+01 3.42022217e+01 19 -1.45014173e+01 1.46613409e+01 -1.98848658e+01 | -1.45014173e+01 1.46613409e+01 -1.98848658e+01 20 -4.70290741e+01 -9.75157014e+00 -1.91925184e+01 | -4.70290741e+01 -9.75157014e+00 -1.91925184e+01 21 2.38579146e+01 7.99767058e+00 4.87516243e+00 | 2.38579146e+01 7.99767058e+00 4.87516243e+00 22 3.76725767e+01 -1.29074413e+01 3.42022217e+01 | 3.76725767e+01 -1.29074413e+01 3.42022217e+01 23 -1.45014173e+01 1.46613409e+01 -1.98848658e+01 | -1.45014173e+01 1.46613409e+01 -1.98848658e+01 24 -4.70290741e+01 -9.75157014e+00 -1.91925184e+01 | -4.70290741e+01 -9.75157014e+00 -1.91925184e+01 25 2.38579146e+01 7.99767058e+00 4.87516243e+00 | 2.38579146e+01 7.99767058e+00 4.87516243e+00 26 3.76725767e+01 -1.29074413e+01 3.42022217e+01 | 3.76725767e+01 -1.29074413e+01 3.42022217e+01 27 -1.45014173e+01 1.46613409e+01 -1.98848658e+01 | -1.45014173e+01 1.46613409e+01 -1.98848658e+01 28 -4.70290741e+01 -9.75157014e+00 -1.91925184e+01 | -4.70290741e+01 -9.75157014e+00 -1.91925184e+01 29 2.38579146e+01 7.99767058e+00 4.87516243e+00 | 2.38579146e+01 7.99767058e+00 4.87516243e+00 30 3.76725767e+01 -1.29074413e+01 3.42022217e+01 | 3.76725767e+01 -1.29074413e+01 3.42022217e+01 31 -1.45014173e+01 1.46613409e+01 -1.98848658e+01 | -1.45014173e+01 1.46613409e+01 -1.98848658e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-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)) = 173.98451199520554 2^p V(r_1,...,r_N) = 173.98451199520554 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 -3.55377594e+01 6.45851357e+01 -7.75115560e+01 | -3.55377594e+01 6.45851357e+01 -7.75115560e+01 1 3.38789098e+01 -3.09779178e+01 -3.99811440e+01 | 3.38789098e+01 -3.09779178e+01 -3.99811440e+01 2 4.04778188e+01 3.40983745e+01 4.45587441e+01 | 4.04778188e+01 3.40983745e+01 4.45587441e+01 3 -3.88189692e+01 -6.77055924e+01 7.29339559e+01 | -3.88189692e+01 -6.77055924e+01 7.29339559e+01 4 -3.55377594e+01 6.45851357e+01 -7.75115560e+01 | -3.55377594e+01 6.45851357e+01 -7.75115560e+01 5 3.38789098e+01 -3.09779178e+01 -3.99811440e+01 | 3.38789098e+01 -3.09779178e+01 -3.99811440e+01 6 4.04778188e+01 3.40983745e+01 4.45587441e+01 | 4.04778188e+01 3.40983745e+01 4.45587441e+01 7 -3.88189692e+01 -6.77055924e+01 7.29339559e+01 | -3.88189692e+01 -6.77055924e+01 7.29339559e+01 8 -3.55377594e+01 6.45851357e+01 -7.75115560e+01 | -3.55377594e+01 6.45851357e+01 -7.75115560e+01 9 3.38789098e+01 -3.09779178e+01 -3.99811440e+01 | 3.38789098e+01 -3.09779178e+01 -3.99811440e+01 10 4.04778188e+01 3.40983745e+01 4.45587441e+01 | 4.04778188e+01 3.40983745e+01 4.45587441e+01 11 -3.88189692e+01 -6.77055924e+01 7.29339559e+01 | -3.88189692e+01 -6.77055924e+01 7.29339559e+01 12 -3.55377594e+01 6.45851357e+01 -7.75115560e+01 | -3.55377594e+01 6.45851357e+01 -7.75115560e+01 13 3.38789098e+01 -3.09779178e+01 -3.99811440e+01 | 3.38789098e+01 -3.09779178e+01 -3.99811440e+01 14 4.04778188e+01 3.40983745e+01 4.45587441e+01 | 4.04778188e+01 3.40983745e+01 4.45587441e+01 15 -3.88189692e+01 -6.77055924e+01 7.29339559e+01 | -3.88189692e+01 -6.77055924e+01 7.29339559e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-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)) = 114.62376142142244 2^p V(r_1,...,r_N) = 114.62376142142247 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 -2.10842223e+01 -3.18232382e+01 -1.92830342e+01 | -2.10842223e+01 -3.18232382e+01 -1.92830342e+01 1 -6.74279403e+00 5.35436126e+01 -5.19844856e+01 | -6.74279403e+00 5.35436126e+01 -5.19844856e+01 2 1.05233254e+01 -5.78624307e+01 4.31865186e+01 | 1.05233254e+01 -5.78624307e+01 4.31865186e+01 3 1.73036909e+01 3.61420563e+01 2.80810012e+01 | 1.73036909e+01 3.61420563e+01 2.80810012e+01 4 -2.10842223e+01 -3.18232382e+01 -1.92830342e+01 | -2.10842223e+01 -3.18232382e+01 -1.92830342e+01 5 -6.74279403e+00 5.35436126e+01 -5.19844856e+01 | -6.74279403e+00 5.35436126e+01 -5.19844856e+01 6 1.05233254e+01 -5.78624307e+01 4.31865186e+01 | 1.05233254e+01 -5.78624307e+01 4.31865186e+01 7 1.73036909e+01 3.61420563e+01 2.80810012e+01 | 1.73036909e+01 3.61420563e+01 2.80810012e+01 8 -2.10842223e+01 -3.18232382e+01 -1.92830342e+01 | -2.10842223e+01 -3.18232382e+01 -1.92830342e+01 9 -6.74279403e+00 5.35436126e+01 -5.19844856e+01 | -6.74279403e+00 5.35436126e+01 -5.19844856e+01 10 1.05233254e+01 -5.78624307e+01 4.31865186e+01 | 1.05233254e+01 -5.78624307e+01 4.31865186e+01 11 1.73036909e+01 3.61420563e+01 2.80810012e+01 | 1.73036909e+01 3.61420563e+01 2.80810012e+01 12 -2.10842223e+01 -3.18232382e+01 -1.92830342e+01 | -2.10842223e+01 -3.18232382e+01 -1.92830342e+01 13 -6.74279403e+00 5.35436126e+01 -5.19844856e+01 | -6.74279403e+00 5.35436126e+01 -5.19844856e+01 14 1.05233254e+01 -5.78624307e+01 4.31865186e+01 | 1.05233254e+01 -5.78624307e+01 4.31865186e+01 15 1.73036909e+01 3.61420563e+01 2.80810012e+01 | 1.73036909e+01 3.61420563e+01 2.80810012e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-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)) = 27.6162654313128 2^p V(r_1,...,r_N) = 27.616265431312787 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 1.30575091e+01 -3.42227193e+01 -2.12945062e+01 | 1.30575091e+01 -3.42227193e+01 -2.12945062e+01 1 -2.10043098e+01 2.70481660e+01 -3.28069322e+01 | -2.10043098e+01 2.70481660e+01 -3.28069322e+01 2 6.50560818e+00 -1.90371855e+01 2.06114653e+01 | 6.50560818e+00 -1.90371855e+01 2.06114653e+01 3 1.44119260e+00 2.62117388e+01 3.34899731e+01 | 1.44119260e+00 2.62117388e+01 3.34899731e+01 4 1.30575091e+01 -3.42227193e+01 -2.12945062e+01 | 1.30575091e+01 -3.42227193e+01 -2.12945062e+01 5 -2.10043098e+01 2.70481660e+01 -3.28069322e+01 | -2.10043098e+01 2.70481660e+01 -3.28069322e+01 6 6.50560818e+00 -1.90371855e+01 2.06114653e+01 | 6.50560818e+00 -1.90371855e+01 2.06114653e+01 7 1.44119260e+00 2.62117388e+01 3.34899731e+01 | 1.44119260e+00 2.62117388e+01 3.34899731e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-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)) = 134.80454406146703 2^p V(r_1,...,r_N) = 134.80454406146708 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 -4.21691934e+01 -1.37881920e+01 -4.26566706e+00 | -4.21691934e+01 -1.37881920e+01 -4.26566706e+00 1 4.03769508e+01 -2.98194842e+01 -6.89725221e+00 | 4.03769508e+01 -2.98194842e+01 -6.89725221e+00 2 4.08445742e+01 2.72662228e+01 2.69087262e+01 | 4.08445742e+01 2.72662228e+01 2.69087262e+01 3 -3.90523315e+01 1.63414533e+01 -1.57458069e+01 | -3.90523315e+01 1.63414533e+01 -1.57458069e+01 4 -4.21691934e+01 -1.37881920e+01 -4.26566706e+00 | -4.21691934e+01 -1.37881920e+01 -4.26566706e+00 5 4.03769508e+01 -2.98194842e+01 -6.89725221e+00 | 4.03769508e+01 -2.98194842e+01 -6.89725221e+00 6 4.08445742e+01 2.72662228e+01 2.69087262e+01 | 4.08445742e+01 2.72662228e+01 2.69087262e+01 7 -3.90523315e+01 1.63414533e+01 -1.57458069e+01 | -3.90523315e+01 1.63414533e+01 -1.57458069e+01 8 -4.21691934e+01 -1.37881920e+01 -4.26566706e+00 | -4.21691934e+01 -1.37881920e+01 -4.26566706e+00 9 4.03769508e+01 -2.98194842e+01 -6.89725221e+00 | 4.03769508e+01 -2.98194842e+01 -6.89725221e+00 10 4.08445742e+01 2.72662228e+01 2.69087262e+01 | 4.08445742e+01 2.72662228e+01 2.69087262e+01 11 -3.90523315e+01 1.63414533e+01 -1.57458069e+01 | -3.90523315e+01 1.63414533e+01 -1.57458069e+01 12 -4.21691934e+01 -1.37881920e+01 -4.26566706e+00 | -4.21691934e+01 -1.37881920e+01 -4.26566706e+00 13 4.03769508e+01 -2.98194842e+01 -6.89725221e+00 | 4.03769508e+01 -2.98194842e+01 -6.89725221e+00 14 4.08445742e+01 2.72662228e+01 2.69087262e+01 | 4.08445742e+01 2.72662228e+01 2.69087262e+01 15 -3.90523315e+01 1.63414533e+01 -1.57458069e+01 | -3.90523315e+01 1.63414533e+01 -1.57458069e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-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)) = 52.533486409731445 2^p V(r_1,...,r_N) = 52.53348640973146 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 -3.32422024e+01 -3.65358913e+01 -3.79308053e+01 | -3.32422024e+01 -3.65358913e+01 -3.79308053e+01 1 5.36536954e+01 9.95690466e+00 -4.40586865e+01 | 5.36536954e+01 9.95690466e+00 -4.40586865e+01 2 2.40261045e+01 1.14079840e+01 2.39737293e+01 | 2.40261045e+01 1.14079840e+01 2.39737293e+01 3 -4.44375975e+01 1.51710025e+01 5.80157625e+01 | -4.44375975e+01 1.51710025e+01 5.80157625e+01 4 -3.32422024e+01 -3.65358913e+01 -3.79308053e+01 | -3.32422024e+01 -3.65358913e+01 -3.79308053e+01 5 5.36536954e+01 9.95690466e+00 -4.40586865e+01 | 5.36536954e+01 9.95690466e+00 -4.40586865e+01 6 2.40261045e+01 1.14079840e+01 2.39737293e+01 | 2.40261045e+01 1.14079840e+01 2.39737293e+01 7 -4.44375975e+01 1.51710025e+01 5.80157625e+01 | -4.44375975e+01 1.51710025e+01 5.80157625e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-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)) = 0.5337317817194841 2^p V(r_1,...,r_N) = 0.5337317817194775 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 -1.31810908e+01 -2.49483732e+01 -3.19379491e+00 | -1.31810908e+01 -2.49483732e+01 -3.19379491e+00 1 1.67964919e+01 1.50863110e+01 -3.40807351e+00 | 1.67964919e+01 1.50863110e+01 -3.40807351e+00 2 1.38500790e+01 -1.48072859e+01 -2.52591419e+00 | 1.38500790e+01 -1.48072859e+01 -2.52591419e+00 3 -1.74654800e+01 2.46693481e+01 9.12778261e+00 | -1.74654800e+01 2.46693481e+01 9.12778261e+00 4 -1.31810908e+01 -2.49483732e+01 -3.19379491e+00 | -1.31810908e+01 -2.49483732e+01 -3.19379491e+00 5 1.67964919e+01 1.50863110e+01 -3.40807351e+00 | 1.67964919e+01 1.50863110e+01 -3.40807351e+00 6 1.38500790e+01 -1.48072859e+01 -2.52591419e+00 | 1.38500790e+01 -1.48072859e+01 -2.52591419e+00 7 -1.74654800e+01 2.46693481e+01 9.12778261e+00 | -1.74654800e+01 2.46693481e+01 9.12778261e+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)) = 177.24508024298203 2^p V(r_1,...,r_N) = 177.24508024298157 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 2.20587294e+01 -2.40548459e+01 4.86947822e+01 | 2.20587294e+01 -2.40548459e+01 4.86947822e+01 1 2.36917625e+01 1.12956383e+01 3.34101567e+01 | 2.36917625e+01 1.12956383e+01 3.34101567e+01 2 -2.92415726e+01 -1.22422811e+01 -3.24283803e+01 | -2.92415726e+01 -1.22422811e+01 -3.24283803e+01 3 -1.65089194e+01 2.50014887e+01 -4.96765586e+01 | -1.65089194e+01 2.50014887e+01 -4.96765586e+01 4 2.20587294e+01 -2.40548459e+01 4.86947822e+01 | 2.20587294e+01 -2.40548459e+01 4.86947822e+01 5 2.36917625e+01 1.12956383e+01 3.34101567e+01 | 2.36917625e+01 1.12956383e+01 3.34101567e+01 6 -2.92415726e+01 -1.22422811e+01 -3.24283803e+01 | -2.92415726e+01 -1.22422811e+01 -3.24283803e+01 7 -1.65089194e+01 2.50014887e+01 -4.96765586e+01 | -1.65089194e+01 2.50014887e+01 -4.96765586e+01 8 2.20587294e+01 -2.40548459e+01 4.86947822e+01 | 2.20587294e+01 -2.40548459e+01 4.86947822e+01 9 2.36917625e+01 1.12956383e+01 3.34101567e+01 | 2.36917625e+01 1.12956383e+01 3.34101567e+01 10 -2.92415726e+01 -1.22422811e+01 -3.24283803e+01 | -2.92415726e+01 -1.22422811e+01 -3.24283803e+01 11 -1.65089194e+01 2.50014887e+01 -4.96765586e+01 | -1.65089194e+01 2.50014887e+01 -4.96765586e+01 12 2.20587294e+01 -2.40548459e+01 4.86947822e+01 | 2.20587294e+01 -2.40548459e+01 4.86947822e+01 13 2.36917625e+01 1.12956383e+01 3.34101567e+01 | 2.36917625e+01 1.12956383e+01 3.34101567e+01 14 -2.92415726e+01 -1.22422811e+01 -3.24283803e+01 | -2.92415726e+01 -1.22422811e+01 -3.24283803e+01 15 -1.65089194e+01 2.50014887e+01 -4.96765586e+01 | -1.65089194e+01 2.50014887e+01 -4.96765586e+01 16 2.20587294e+01 -2.40548459e+01 4.86947822e+01 | 2.20587294e+01 -2.40548459e+01 4.86947822e+01 17 2.36917625e+01 1.12956383e+01 3.34101567e+01 | 2.36917625e+01 1.12956383e+01 3.34101567e+01 18 -2.92415726e+01 -1.22422811e+01 -3.24283803e+01 | -2.92415726e+01 -1.22422811e+01 -3.24283803e+01 19 -1.65089194e+01 2.50014887e+01 -4.96765586e+01 | -1.65089194e+01 2.50014887e+01 -4.96765586e+01 20 2.20587294e+01 -2.40548459e+01 4.86947822e+01 | 2.20587294e+01 -2.40548459e+01 4.86947822e+01 21 2.36917625e+01 1.12956383e+01 3.34101567e+01 | 2.36917625e+01 1.12956383e+01 3.34101567e+01 22 -2.92415726e+01 -1.22422811e+01 -3.24283803e+01 | -2.92415726e+01 -1.22422811e+01 -3.24283803e+01 23 -1.65089194e+01 2.50014887e+01 -4.96765586e+01 | -1.65089194e+01 2.50014887e+01 -4.96765586e+01 24 2.20587294e+01 -2.40548459e+01 4.86947822e+01 | 2.20587294e+01 -2.40548459e+01 4.86947822e+01 25 2.36917625e+01 1.12956383e+01 3.34101567e+01 | 2.36917625e+01 1.12956383e+01 3.34101567e+01 26 -2.92415726e+01 -1.22422811e+01 -3.24283803e+01 | -2.92415726e+01 -1.22422811e+01 -3.24283803e+01 27 -1.65089194e+01 2.50014887e+01 -4.96765586e+01 | -1.65089194e+01 2.50014887e+01 -4.96765586e+01 28 2.20587294e+01 -2.40548459e+01 4.86947822e+01 | 2.20587294e+01 -2.40548459e+01 4.86947822e+01 29 2.36917625e+01 1.12956383e+01 3.34101567e+01 | 2.36917625e+01 1.12956383e+01 3.34101567e+01 30 -2.92415726e+01 -1.22422811e+01 -3.24283803e+01 | -2.92415726e+01 -1.22422811e+01 -3.24283803e+01 31 -1.65089194e+01 2.50014887e+01 -4.96765586e+01 | -1.65089194e+01 2.50014887e+01 -4.96765586e+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)) = 139.83838739712178 2^p V(r_1,...,r_N) = 139.8383873971216 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 -4.76288617e+01 2.22324928e+01 -3.98573448e+01 | -4.76288617e+01 2.22324928e+01 -3.98573448e+01 1 4.94319713e+01 -4.05835512e+01 -7.05492694e+01 | 4.94319713e+01 -4.05835512e+01 -7.05492694e+01 2 4.62807817e+01 3.52406018e+01 5.89126940e+01 | 4.62807817e+01 3.52406018e+01 5.89126940e+01 3 -4.80838913e+01 -1.68895433e+01 5.14939202e+01 | -4.80838913e+01 -1.68895433e+01 5.14939202e+01 4 -4.76288617e+01 2.22324928e+01 -3.98573448e+01 | -4.76288617e+01 2.22324928e+01 -3.98573448e+01 5 4.94319713e+01 -4.05835512e+01 -7.05492694e+01 | 4.94319713e+01 -4.05835512e+01 -7.05492694e+01 6 4.62807817e+01 3.52406018e+01 5.89126940e+01 | 4.62807817e+01 3.52406018e+01 5.89126940e+01 7 -4.80838913e+01 -1.68895433e+01 5.14939202e+01 | -4.80838913e+01 -1.68895433e+01 5.14939202e+01 8 -4.76288617e+01 2.22324928e+01 -3.98573448e+01 | -4.76288617e+01 2.22324928e+01 -3.98573448e+01 9 4.94319713e+01 -4.05835512e+01 -7.05492694e+01 | 4.94319713e+01 -4.05835512e+01 -7.05492694e+01 10 4.62807817e+01 3.52406018e+01 5.89126940e+01 | 4.62807817e+01 3.52406018e+01 5.89126940e+01 11 -4.80838913e+01 -1.68895433e+01 5.14939202e+01 | -4.80838913e+01 -1.68895433e+01 5.14939202e+01 12 -4.76288617e+01 2.22324928e+01 -3.98573448e+01 | -4.76288617e+01 2.22324928e+01 -3.98573448e+01 13 4.94319713e+01 -4.05835512e+01 -7.05492694e+01 | 4.94319713e+01 -4.05835512e+01 -7.05492694e+01 14 4.62807817e+01 3.52406018e+01 5.89126940e+01 | 4.62807817e+01 3.52406018e+01 5.89126940e+01 15 -4.80838913e+01 -1.68895433e+01 5.14939202e+01 | -4.80838913e+01 -1.68895433e+01 5.14939202e+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)) = 8.102773467060265 2^p V(r_1,...,r_N) = 8.102773467060237 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 -1.81464445e+01 -1.13465912e+01 1.71142029e+01 | -1.81464445e+01 -1.13465912e+01 1.71142029e+01 1 1.78747346e+01 1.15534739e+01 -9.61683140e+00 | 1.78747346e+01 1.15534739e+01 -9.61683140e+00 2 2.50922854e+01 -1.88026152e+01 -1.60456658e+01 | 2.50922854e+01 -1.88026152e+01 -1.60456658e+01 3 -2.48205755e+01 1.85957326e+01 8.54829429e+00 | -2.48205755e+01 1.85957326e+01 8.54829429e+00 4 -1.81464445e+01 -1.13465912e+01 1.71142029e+01 | -1.81464445e+01 -1.13465912e+01 1.71142029e+01 5 1.78747346e+01 1.15534739e+01 -9.61683140e+00 | 1.78747346e+01 1.15534739e+01 -9.61683140e+00 6 2.50922854e+01 -1.88026152e+01 -1.60456658e+01 | 2.50922854e+01 -1.88026152e+01 -1.60456658e+01 7 -2.48205755e+01 1.85957326e+01 8.54829429e+00 | -2.48205755e+01 1.85957326e+01 8.54829429e+00 8 -1.81464445e+01 -1.13465912e+01 1.71142029e+01 | -1.81464445e+01 -1.13465912e+01 1.71142029e+01 9 1.78747346e+01 1.15534739e+01 -9.61683140e+00 | 1.78747346e+01 1.15534739e+01 -9.61683140e+00 10 2.50922854e+01 -1.88026152e+01 -1.60456658e+01 | 2.50922854e+01 -1.88026152e+01 -1.60456658e+01 11 -2.48205755e+01 1.85957326e+01 8.54829429e+00 | -2.48205755e+01 1.85957326e+01 8.54829429e+00 12 -1.81464445e+01 -1.13465912e+01 1.71142029e+01 | -1.81464445e+01 -1.13465912e+01 1.71142029e+01 13 1.78747346e+01 1.15534739e+01 -9.61683140e+00 | 1.78747346e+01 1.15534739e+01 -9.61683140e+00 14 2.50922854e+01 -1.88026152e+01 -1.60456658e+01 | 2.50922854e+01 -1.88026152e+01 -1.60456658e+01 15 -2.48205755e+01 1.85957326e+01 8.54829429e+00 | -2.48205755e+01 1.85957326e+01 8.54829429e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 12.569861763673261 2^p V(r_1,...,r_N) = 12.569861763673272 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 -1.11950263e+01 -1.47263239e+01 -2.61979111e+01 | -1.11950263e+01 -1.47263239e+01 -2.61979111e+01 1 -1.13476875e+01 1.95068019e+01 -2.68768213e+01 | -1.13476875e+01 1.95068019e+01 -2.68768213e+01 2 5.17136620e+00 -2.02495422e+01 2.55033295e+01 | 5.17136620e+00 -2.02495422e+01 2.55033295e+01 3 1.73713476e+01 1.54690642e+01 2.75714029e+01 | 1.73713476e+01 1.54690642e+01 2.75714029e+01 4 -1.11950263e+01 -1.47263239e+01 -2.61979111e+01 | -1.11950263e+01 -1.47263239e+01 -2.61979111e+01 5 -1.13476875e+01 1.95068019e+01 -2.68768213e+01 | -1.13476875e+01 1.95068019e+01 -2.68768213e+01 6 5.17136620e+00 -2.02495422e+01 2.55033295e+01 | 5.17136620e+00 -2.02495422e+01 2.55033295e+01 7 1.73713476e+01 1.54690642e+01 2.75714029e+01 | 1.73713476e+01 1.54690642e+01 2.75714029e+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)) = 6.885141193709311 2^p V(r_1,...,r_N) = 6.885141193709249 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 -1.44375641e+01 -4.26209064e+00 1.45728041e+01 | -1.44375641e+01 -4.26209064e+00 1.45728041e+01 1 2.25304061e+01 -1.21007983e+01 1.91998571e+01 | 2.25304061e+01 -1.21007983e+01 1.91998571e+01 2 1.44855899e+01 1.11891837e+01 -9.93349982e+00 | 1.44855899e+01 1.11891837e+01 -9.93349982e+00 3 -2.25784320e+01 5.17370525e+00 -2.38391614e+01 | -2.25784320e+01 5.17370525e+00 -2.38391614e+01 4 -1.44375641e+01 -4.26209064e+00 1.45728041e+01 | -1.44375641e+01 -4.26209064e+00 1.45728041e+01 5 2.25304061e+01 -1.21007983e+01 1.91998571e+01 | 2.25304061e+01 -1.21007983e+01 1.91998571e+01 6 1.44855899e+01 1.11891837e+01 -9.93349982e+00 | 1.44855899e+01 1.11891837e+01 -9.93349982e+00 7 -2.25784320e+01 5.17370525e+00 -2.38391614e+01 | -2.25784320e+01 5.17370525e+00 -2.38391614e+01 8 -1.44375641e+01 -4.26209064e+00 1.45728041e+01 | -1.44375641e+01 -4.26209064e+00 1.45728041e+01 9 2.25304061e+01 -1.21007983e+01 1.91998571e+01 | 2.25304061e+01 -1.21007983e+01 1.91998571e+01 10 1.44855899e+01 1.11891837e+01 -9.93349982e+00 | 1.44855899e+01 1.11891837e+01 -9.93349982e+00 11 -2.25784320e+01 5.17370525e+00 -2.38391614e+01 | -2.25784320e+01 5.17370525e+00 -2.38391614e+01 12 -1.44375641e+01 -4.26209064e+00 1.45728041e+01 | -1.44375641e+01 -4.26209064e+00 1.45728041e+01 13 2.25304061e+01 -1.21007983e+01 1.91998571e+01 | 2.25304061e+01 -1.21007983e+01 1.91998571e+01 14 1.44855899e+01 1.11891837e+01 -9.93349982e+00 | 1.44855899e+01 1.11891837e+01 -9.93349982e+00 15 -2.25784320e+01 5.17370525e+00 -2.38391614e+01 | -2.25784320e+01 5.17370525e+00 -2.38391614e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 40.996520736937555 2^p V(r_1,...,r_N) = 40.996520736937555 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 -3.67103789e+01 -3.24780477e+01 -2.71922374e+01 | -3.67103789e+01 -3.24780477e+01 -2.71922374e+01 1 4.44962724e+01 4.63181075e+01 -5.09338270e+01 | 4.44962724e+01 4.63181075e+01 -5.09338270e+01 2 1.70617534e+01 -2.98347032e+01 4.33679574e+01 | 1.70617534e+01 -2.98347032e+01 4.33679574e+01 3 -2.48476469e+01 1.59946434e+01 3.47581069e+01 | -2.48476469e+01 1.59946434e+01 3.47581069e+01 4 -3.67103789e+01 -3.24780477e+01 -2.71922374e+01 | -3.67103789e+01 -3.24780477e+01 -2.71922374e+01 5 4.44962724e+01 4.63181075e+01 -5.09338270e+01 | 4.44962724e+01 4.63181075e+01 -5.09338270e+01 6 1.70617534e+01 -2.98347032e+01 4.33679574e+01 | 1.70617534e+01 -2.98347032e+01 4.33679574e+01 7 -2.48476469e+01 1.59946434e+01 3.47581069e+01 | -2.48476469e+01 1.59946434e+01 3.47581069e+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)) = 24.309965870256665 2^p V(r_1,...,r_N) = 24.30996587025666 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 -3.81594790e+01 -2.13842707e+01 -1.16536807e+01 | -3.81594790e+01 -2.13842707e+01 -1.16536807e+01 1 3.54292704e+01 2.07917264e+01 1.69371631e+01 | 3.54292704e+01 2.07917264e+01 1.69371631e+01 2 3.30743267e+01 -1.36515119e+01 1.76438482e+01 | 3.30743267e+01 -1.36515119e+01 1.76438482e+01 3 -3.03441181e+01 1.42440561e+01 -2.29273306e+01 | -3.03441181e+01 1.42440561e+01 -2.29273306e+01 4 -3.81594790e+01 -2.13842707e+01 -1.16536807e+01 | -3.81594790e+01 -2.13842707e+01 -1.16536807e+01 5 3.54292704e+01 2.07917264e+01 1.69371631e+01 | 3.54292704e+01 2.07917264e+01 1.69371631e+01 6 3.30743267e+01 -1.36515119e+01 1.76438482e+01 | 3.30743267e+01 -1.36515119e+01 1.76438482e+01 7 -3.03441181e+01 1.42440561e+01 -2.29273306e+01 | -3.03441181e+01 1.42440561e+01 -2.29273306e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TTT (Configuration in file "config-CrFeNi-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)) = 364.81913120563956 2^p V(r_1,...,r_N) = 364.8191312056386 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 -9.85776977e+00 4.21614212e+01 3.74787316e+01 | -9.85776977e+00 4.21614212e+01 3.74787316e+01 1 -3.54291712e+01 -3.22394162e+01 -5.77932264e+01 | -3.54291712e+01 -3.22394162e+01 -5.77932264e+01 2 -8.41790093e+00 2.39041569e+01 -3.13468722e+01 | -8.41790093e+00 2.39041569e+01 -3.13468722e+01 3 5.37048419e+01 -3.38261619e+01 5.16613670e+01 | 5.37048419e+01 -3.38261619e+01 5.16613670e+01 4 -9.85776977e+00 4.21614212e+01 3.74787316e+01 | -9.85776977e+00 4.21614212e+01 3.74787316e+01 5 -3.54291712e+01 -3.22394162e+01 -5.77932264e+01 | -3.54291712e+01 -3.22394162e+01 -5.77932264e+01 6 -8.41790093e+00 2.39041569e+01 -3.13468722e+01 | -8.41790093e+00 2.39041569e+01 -3.13468722e+01 7 5.37048419e+01 -3.38261619e+01 5.16613670e+01 | 5.37048419e+01 -3.38261619e+01 5.16613670e+01 8 -9.85776977e+00 4.21614212e+01 3.74787316e+01 | -9.85776977e+00 4.21614212e+01 3.74787316e+01 9 -3.54291712e+01 -3.22394162e+01 -5.77932264e+01 | -3.54291712e+01 -3.22394162e+01 -5.77932264e+01 10 -8.41790093e+00 2.39041569e+01 -3.13468722e+01 | -8.41790093e+00 2.39041569e+01 -3.13468722e+01 11 5.37048419e+01 -3.38261619e+01 5.16613670e+01 | 5.37048419e+01 -3.38261619e+01 5.16613670e+01 12 -9.85776977e+00 4.21614212e+01 3.74787316e+01 | -9.85776977e+00 4.21614212e+01 3.74787316e+01 13 -3.54291712e+01 -3.22394162e+01 -5.77932264e+01 | -3.54291712e+01 -3.22394162e+01 -5.77932264e+01 14 -8.41790093e+00 2.39041569e+01 -3.13468722e+01 | -8.41790093e+00 2.39041569e+01 -3.13468722e+01 15 5.37048419e+01 -3.38261619e+01 5.16613670e+01 | 5.37048419e+01 -3.38261619e+01 5.16613670e+01 16 -9.85776977e+00 4.21614212e+01 3.74787316e+01 | -9.85776977e+00 4.21614212e+01 3.74787316e+01 17 -3.54291712e+01 -3.22394162e+01 -5.77932264e+01 | -3.54291712e+01 -3.22394162e+01 -5.77932264e+01 18 -8.41790093e+00 2.39041569e+01 -3.13468722e+01 | -8.41790093e+00 2.39041569e+01 -3.13468722e+01 19 5.37048419e+01 -3.38261619e+01 5.16613670e+01 | 5.37048419e+01 -3.38261619e+01 5.16613670e+01 20 -9.85776977e+00 4.21614212e+01 3.74787316e+01 | -9.85776977e+00 4.21614212e+01 3.74787316e+01 21 -3.54291712e+01 -3.22394162e+01 -5.77932264e+01 | -3.54291712e+01 -3.22394162e+01 -5.77932264e+01 22 -8.41790093e+00 2.39041569e+01 -3.13468722e+01 | -8.41790093e+00 2.39041569e+01 -3.13468722e+01 23 5.37048419e+01 -3.38261619e+01 5.16613670e+01 | 5.37048419e+01 -3.38261619e+01 5.16613670e+01 24 -9.85776977e+00 4.21614212e+01 3.74787316e+01 | -9.85776977e+00 4.21614212e+01 3.74787316e+01 25 -3.54291712e+01 -3.22394162e+01 -5.77932264e+01 | -3.54291712e+01 -3.22394162e+01 -5.77932264e+01 26 -8.41790093e+00 2.39041569e+01 -3.13468722e+01 | -8.41790093e+00 2.39041569e+01 -3.13468722e+01 27 5.37048419e+01 -3.38261619e+01 5.16613670e+01 | 5.37048419e+01 -3.38261619e+01 5.16613670e+01 28 -9.85776977e+00 4.21614212e+01 3.74787316e+01 | -9.85776977e+00 4.21614212e+01 3.74787316e+01 29 -3.54291712e+01 -3.22394162e+01 -5.77932264e+01 | -3.54291712e+01 -3.22394162e+01 -5.77932264e+01 30 -8.41790093e+00 2.39041569e+01 -3.13468722e+01 | -8.41790093e+00 2.39041569e+01 -3.13468722e+01 31 5.37048419e+01 -3.38261619e+01 5.16613670e+01 | 5.37048419e+01 -3.38261619e+01 5.16613670e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TTF (Configuration in file "config-CrFeNi-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)) = 282.38629610019086 2^p V(r_1,...,r_N) = 282.3862961001905 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 -6.47876367e+01 -2.18533685e+01 -1.30429810e+02 | -6.47876367e+01 -2.18533685e+01 -1.30429810e+02 1 3.56835454e+01 2.23282723e+01 -5.53444319e+01 | 3.56835454e+01 2.23282723e+01 -5.53444319e+01 2 8.00597524e+01 -3.90843037e+01 1.33420102e+02 | 8.00597524e+01 -3.90843037e+01 1.33420102e+02 3 -5.09556612e+01 3.86093998e+01 5.23541402e+01 | -5.09556612e+01 3.86093998e+01 5.23541402e+01 4 -6.47876367e+01 -2.18533685e+01 -1.30429810e+02 | -6.47876367e+01 -2.18533685e+01 -1.30429810e+02 5 3.56835454e+01 2.23282723e+01 -5.53444319e+01 | 3.56835454e+01 2.23282723e+01 -5.53444319e+01 6 8.00597524e+01 -3.90843037e+01 1.33420102e+02 | 8.00597524e+01 -3.90843037e+01 1.33420102e+02 7 -5.09556612e+01 3.86093998e+01 5.23541402e+01 | -5.09556612e+01 3.86093998e+01 5.23541402e+01 8 -6.47876367e+01 -2.18533685e+01 -1.30429810e+02 | -6.47876367e+01 -2.18533685e+01 -1.30429810e+02 9 3.56835454e+01 2.23282723e+01 -5.53444319e+01 | 3.56835454e+01 2.23282723e+01 -5.53444319e+01 10 8.00597524e+01 -3.90843037e+01 1.33420102e+02 | 8.00597524e+01 -3.90843037e+01 1.33420102e+02 11 -5.09556612e+01 3.86093998e+01 5.23541402e+01 | -5.09556612e+01 3.86093998e+01 5.23541402e+01 12 -6.47876367e+01 -2.18533685e+01 -1.30429810e+02 | -6.47876367e+01 -2.18533685e+01 -1.30429810e+02 13 3.56835454e+01 2.23282723e+01 -5.53444319e+01 | 3.56835454e+01 2.23282723e+01 -5.53444319e+01 14 8.00597524e+01 -3.90843037e+01 1.33420102e+02 | 8.00597524e+01 -3.90843037e+01 1.33420102e+02 15 -5.09556612e+01 3.86093998e+01 5.23541402e+01 | -5.09556612e+01 3.86093998e+01 5.23541402e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TFT (Configuration in file "config-CrFeNi-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)) = 142.0516896132617 2^p V(r_1,...,r_N) = 142.05168961326171 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 -1.45991807e+01 -2.75980068e+01 1.15853401e+02 | -1.45991807e+01 -2.75980068e+01 1.15853401e+02 1 -5.52819801e+00 2.66073814e+01 4.25926645e+01 | -5.52819801e+00 2.66073814e+01 4.25926645e+01 2 1.32335154e+01 -2.76499895e+01 -1.21610925e+02 | 1.32335154e+01 -2.76499895e+01 -1.21610925e+02 3 6.89386336e+00 2.86406150e+01 -3.68351414e+01 | 6.89386336e+00 2.86406150e+01 -3.68351414e+01 4 -1.45991807e+01 -2.75980068e+01 1.15853401e+02 | -1.45991807e+01 -2.75980068e+01 1.15853401e+02 5 -5.52819801e+00 2.66073814e+01 4.25926645e+01 | -5.52819801e+00 2.66073814e+01 4.25926645e+01 6 1.32335154e+01 -2.76499895e+01 -1.21610925e+02 | 1.32335154e+01 -2.76499895e+01 -1.21610925e+02 7 6.89386336e+00 2.86406150e+01 -3.68351414e+01 | 6.89386336e+00 2.86406150e+01 -3.68351414e+01 8 -1.45991807e+01 -2.75980068e+01 1.15853401e+02 | -1.45991807e+01 -2.75980068e+01 1.15853401e+02 9 -5.52819801e+00 2.66073814e+01 4.25926645e+01 | -5.52819801e+00 2.66073814e+01 4.25926645e+01 10 1.32335154e+01 -2.76499895e+01 -1.21610925e+02 | 1.32335154e+01 -2.76499895e+01 -1.21610925e+02 11 6.89386336e+00 2.86406150e+01 -3.68351414e+01 | 6.89386336e+00 2.86406150e+01 -3.68351414e+01 12 -1.45991807e+01 -2.75980068e+01 1.15853401e+02 | -1.45991807e+01 -2.75980068e+01 1.15853401e+02 13 -5.52819801e+00 2.66073814e+01 4.25926645e+01 | -5.52819801e+00 2.66073814e+01 4.25926645e+01 14 1.32335154e+01 -2.76499895e+01 -1.21610925e+02 | 1.32335154e+01 -2.76499895e+01 -1.21610925e+02 15 6.89386336e+00 2.86406150e+01 -3.68351414e+01 | 6.89386336e+00 2.86406150e+01 -3.68351414e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TFF (Configuration in file "config-CrFeNi-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)) = 218.81247564971628 2^p V(r_1,...,r_N) = 218.81247564971625 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 4.87943432e+01 -1.44479799e+02 -4.77045796e+01 | 4.87943432e+01 -1.44479799e+02 -4.77045796e+01 1 -5.26904219e+01 1.76965244e+02 -6.37555932e+01 | -5.26904219e+01 1.76965244e+02 -6.37555932e+01 2 1.58545405e+01 -7.00258455e+01 6.33831843e+01 | 1.58545405e+01 -7.00258455e+01 6.33831843e+01 3 -1.19584618e+01 3.75404001e+01 4.80769886e+01 | -1.19584618e+01 3.75404001e+01 4.80769886e+01 4 4.87943432e+01 -1.44479799e+02 -4.77045796e+01 | 4.87943432e+01 -1.44479799e+02 -4.77045796e+01 5 -5.26904219e+01 1.76965244e+02 -6.37555932e+01 | -5.26904219e+01 1.76965244e+02 -6.37555932e+01 6 1.58545405e+01 -7.00258455e+01 6.33831843e+01 | 1.58545405e+01 -7.00258455e+01 6.33831843e+01 7 -1.19584618e+01 3.75404001e+01 4.80769886e+01 | -1.19584618e+01 3.75404001e+01 4.80769886e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = FTT (Configuration in file "config-CrFeNi-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)) = 339.89672020647697 2^p V(r_1,...,r_N) = 339.8967202064768 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 -4.72465436e+01 1.65768452e+01 -3.60067123e+01 | -4.72465436e+01 1.65768452e+01 -3.60067123e+01 1 1.41777045e+02 -3.34451443e+01 -6.38912523e+01 | 1.41777045e+02 -3.34451443e+01 -6.38912523e+01 2 5.36638299e+01 4.48617435e+01 2.04500924e+01 | 5.36638299e+01 4.48617435e+01 2.04500924e+01 3 -1.48194331e+02 -2.79934444e+01 7.94478723e+01 | -1.48194331e+02 -2.79934444e+01 7.94478723e+01 4 -4.72465436e+01 1.65768452e+01 -3.60067123e+01 | -4.72465436e+01 1.65768452e+01 -3.60067123e+01 5 1.41777045e+02 -3.34451443e+01 -6.38912523e+01 | 1.41777045e+02 -3.34451443e+01 -6.38912523e+01 6 5.36638299e+01 4.48617435e+01 2.04500924e+01 | 5.36638299e+01 4.48617435e+01 2.04500924e+01 7 -1.48194331e+02 -2.79934444e+01 7.94478723e+01 | -1.48194331e+02 -2.79934444e+01 7.94478723e+01 8 -4.72465436e+01 1.65768452e+01 -3.60067123e+01 | -4.72465436e+01 1.65768452e+01 -3.60067123e+01 9 1.41777045e+02 -3.34451443e+01 -6.38912523e+01 | 1.41777045e+02 -3.34451443e+01 -6.38912523e+01 10 5.36638299e+01 4.48617435e+01 2.04500924e+01 | 5.36638299e+01 4.48617435e+01 2.04500924e+01 11 -1.48194331e+02 -2.79934444e+01 7.94478723e+01 | -1.48194331e+02 -2.79934444e+01 7.94478723e+01 12 -4.72465436e+01 1.65768452e+01 -3.60067123e+01 | -4.72465436e+01 1.65768452e+01 -3.60067123e+01 13 1.41777045e+02 -3.34451443e+01 -6.38912523e+01 | 1.41777045e+02 -3.34451443e+01 -6.38912523e+01 14 5.36638299e+01 4.48617435e+01 2.04500924e+01 | 5.36638299e+01 4.48617435e+01 2.04500924e+01 15 -1.48194331e+02 -2.79934444e+01 7.94478723e+01 | -1.48194331e+02 -2.79934444e+01 7.94478723e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = FTF (Configuration in file "config-CrFeNi-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)) = 179.50704082719838 2^p V(r_1,...,r_N) = 179.50704082719835 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 -1.31037043e+02 -1.29194736e+02 -4.07436073e+01 | -1.31037043e+02 -1.29194736e+02 -4.07436073e+01 1 1.43398421e+02 1.13378697e+02 -4.95315474e+01 | 1.43398421e+02 1.13378697e+02 -4.95315474e+01 2 4.22737064e+01 -3.49563395e+01 4.53062190e+01 | 4.22737064e+01 -3.49563395e+01 4.53062190e+01 3 -5.46350837e+01 5.07723786e+01 4.49689358e+01 | -5.46350837e+01 5.07723786e+01 4.49689358e+01 4 -1.31037043e+02 -1.29194736e+02 -4.07436073e+01 | -1.31037043e+02 -1.29194736e+02 -4.07436073e+01 5 1.43398421e+02 1.13378697e+02 -4.95315474e+01 | 1.43398421e+02 1.13378697e+02 -4.95315474e+01 6 4.22737064e+01 -3.49563395e+01 4.53062190e+01 | 4.22737064e+01 -3.49563395e+01 4.53062190e+01 7 -5.46350837e+01 5.07723786e+01 4.49689358e+01 | -5.46350837e+01 5.07723786e+01 4.49689358e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = FFT (Configuration in file "config-CrFeNi-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)) = 68.49841248262554 2^p V(r_1,...,r_N) = 68.49841248262557 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 -3.80632659e+01 -3.14166019e+01 2.74346301e+01 | -3.80632659e+01 -3.14166019e+01 2.74346301e+01 1 7.92296777e+01 4.04503328e+01 6.09659574e+01 | 7.92296777e+01 4.04503328e+01 6.09659574e+01 2 3.96561389e+01 -4.17625637e+01 -3.18503518e+01 | 3.96561389e+01 -4.17625637e+01 -3.18503518e+01 3 -8.08225506e+01 3.27288327e+01 -5.65502357e+01 | -8.08225506e+01 3.27288327e+01 -5.65502357e+01 4 -3.80632659e+01 -3.14166019e+01 2.74346301e+01 | -3.80632659e+01 -3.14166019e+01 2.74346301e+01 5 7.92296777e+01 4.04503328e+01 6.09659574e+01 | 7.92296777e+01 4.04503328e+01 6.09659574e+01 6 3.96561389e+01 -4.17625637e+01 -3.18503518e+01 | 3.96561389e+01 -4.17625637e+01 -3.18503518e+01 7 -8.08225506e+01 3.27288327e+01 -5.65502357e+01 | -8.08225506e+01 3.27288327e+01 -5.65502357e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.