!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 Supported species : Ag Al Au Cu Ni Pd Pt random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTT (Configuration in file "config-Ag-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)) = 6399.07110359 2^p V(r_1,...,r_N) = 6399.07110359 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 -6.11467672e+02 -8.64858661e+02 -9.47624119e+02 | -6.11467672e+02 -8.64858661e+02 -9.47624119e+02 1 4.15915612e+02 1.37909230e+02 -3.08106770e+02 | 4.15915612e+02 1.37909230e+02 -3.08106770e+02 2 2.48179368e+02 -4.45542607e+02 4.77076656e+02 | 2.48179368e+02 -4.45542607e+02 4.77076656e+02 3 -5.26273078e+01 1.17249204e+03 7.78654234e+02 | -5.26273078e+01 1.17249204e+03 7.78654234e+02 4 -6.11467672e+02 -8.64858661e+02 -9.47624119e+02 | -6.11467672e+02 -8.64858661e+02 -9.47624119e+02 5 4.15915612e+02 1.37909230e+02 -3.08106770e+02 | 4.15915612e+02 1.37909230e+02 -3.08106770e+02 6 2.48179368e+02 -4.45542607e+02 4.77076656e+02 | 2.48179368e+02 -4.45542607e+02 4.77076656e+02 7 -5.26273078e+01 1.17249204e+03 7.78654234e+02 | -5.26273078e+01 1.17249204e+03 7.78654234e+02 8 -6.11467672e+02 -8.64858661e+02 -9.47624119e+02 | -6.11467672e+02 -8.64858661e+02 -9.47624119e+02 9 4.15915612e+02 1.37909230e+02 -3.08106770e+02 | 4.15915612e+02 1.37909230e+02 -3.08106770e+02 10 2.48179368e+02 -4.45542607e+02 4.77076656e+02 | 2.48179368e+02 -4.45542607e+02 4.77076656e+02 11 -5.26273078e+01 1.17249204e+03 7.78654234e+02 | -5.26273078e+01 1.17249204e+03 7.78654234e+02 12 -6.11467672e+02 -8.64858661e+02 -9.47624119e+02 | -6.11467672e+02 -8.64858661e+02 -9.47624119e+02 13 4.15915612e+02 1.37909230e+02 -3.08106770e+02 | 4.15915612e+02 1.37909230e+02 -3.08106770e+02 14 2.48179368e+02 -4.45542607e+02 4.77076656e+02 | 2.48179368e+02 -4.45542607e+02 4.77076656e+02 15 -5.26273078e+01 1.17249204e+03 7.78654234e+02 | -5.26273078e+01 1.17249204e+03 7.78654234e+02 16 -6.11467672e+02 -8.64858661e+02 -9.47624119e+02 | -6.11467672e+02 -8.64858661e+02 -9.47624119e+02 17 4.15915612e+02 1.37909230e+02 -3.08106770e+02 | 4.15915612e+02 1.37909230e+02 -3.08106770e+02 18 2.48179368e+02 -4.45542607e+02 4.77076656e+02 | 2.48179368e+02 -4.45542607e+02 4.77076656e+02 19 -5.26273078e+01 1.17249204e+03 7.78654234e+02 | -5.26273078e+01 1.17249204e+03 7.78654234e+02 20 -6.11467672e+02 -8.64858661e+02 -9.47624119e+02 | -6.11467672e+02 -8.64858661e+02 -9.47624119e+02 21 4.15915612e+02 1.37909230e+02 -3.08106770e+02 | 4.15915612e+02 1.37909230e+02 -3.08106770e+02 22 2.48179368e+02 -4.45542607e+02 4.77076656e+02 | 2.48179368e+02 -4.45542607e+02 4.77076656e+02 23 -5.26273078e+01 1.17249204e+03 7.78654234e+02 | -5.26273078e+01 1.17249204e+03 7.78654234e+02 24 -6.11467672e+02 -8.64858661e+02 -9.47624119e+02 | -6.11467672e+02 -8.64858661e+02 -9.47624119e+02 25 4.15915612e+02 1.37909230e+02 -3.08106770e+02 | 4.15915612e+02 1.37909230e+02 -3.08106770e+02 26 2.48179368e+02 -4.45542607e+02 4.77076656e+02 | 2.48179368e+02 -4.45542607e+02 4.77076656e+02 27 -5.26273078e+01 1.17249204e+03 7.78654234e+02 | -5.26273078e+01 1.17249204e+03 7.78654234e+02 28 -6.11467672e+02 -8.64858661e+02 -9.47624119e+02 | -6.11467672e+02 -8.64858661e+02 -9.47624119e+02 29 4.15915612e+02 1.37909230e+02 -3.08106770e+02 | 4.15915612e+02 1.37909230e+02 -3.08106770e+02 30 2.48179368e+02 -4.45542607e+02 4.77076656e+02 | 2.48179368e+02 -4.45542607e+02 4.77076656e+02 31 -5.26273078e+01 1.17249204e+03 7.78654234e+02 | -5.26273078e+01 1.17249204e+03 7.78654234e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTF (Configuration in file "config-Ag-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)) = 280.504516403 2^p V(r_1,...,r_N) = 280.504516403 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 -1.86290145e+01 -8.61140229e+01 -8.26391251e+01 | -1.86290145e+01 -8.61140229e+01 -8.26391251e+01 1 1.62327177e+01 5.10013386e+01 -5.55053085e+01 | 1.62327177e+01 5.10013386e+01 -5.55053085e+01 2 7.86787641e+00 -4.14492267e+01 5.56508607e+01 | 7.86787641e+00 -4.14492267e+01 5.56508607e+01 3 -5.47157965e+00 7.65619110e+01 8.24935729e+01 | -5.47157965e+00 7.65619110e+01 8.24935729e+01 4 -1.86290145e+01 -8.61140229e+01 -8.26391251e+01 | -1.86290145e+01 -8.61140229e+01 -8.26391251e+01 5 1.62327177e+01 5.10013386e+01 -5.55053085e+01 | 1.62327177e+01 5.10013386e+01 -5.55053085e+01 6 7.86787641e+00 -4.14492267e+01 5.56508607e+01 | 7.86787641e+00 -4.14492267e+01 5.56508607e+01 7 -5.47157965e+00 7.65619110e+01 8.24935729e+01 | -5.47157965e+00 7.65619110e+01 8.24935729e+01 8 -1.86290145e+01 -8.61140229e+01 -8.26391251e+01 | -1.86290145e+01 -8.61140229e+01 -8.26391251e+01 9 1.62327177e+01 5.10013386e+01 -5.55053085e+01 | 1.62327177e+01 5.10013386e+01 -5.55053085e+01 10 7.86787641e+00 -4.14492267e+01 5.56508607e+01 | 7.86787641e+00 -4.14492267e+01 5.56508607e+01 11 -5.47157965e+00 7.65619110e+01 8.24935729e+01 | -5.47157965e+00 7.65619110e+01 8.24935729e+01 12 -1.86290145e+01 -8.61140229e+01 -8.26391251e+01 | -1.86290145e+01 -8.61140229e+01 -8.26391251e+01 13 1.62327177e+01 5.10013386e+01 -5.55053085e+01 | 1.62327177e+01 5.10013386e+01 -5.55053085e+01 14 7.86787641e+00 -4.14492267e+01 5.56508607e+01 | 7.86787641e+00 -4.14492267e+01 5.56508607e+01 15 -5.47157965e+00 7.65619110e+01 8.24935729e+01 | -5.47157965e+00 7.65619110e+01 8.24935729e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFT (Configuration in file "config-Ag-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)) = 252.107709911 2^p V(r_1,...,r_N) = 252.107709911 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 -4.32136075e+01 -5.54178354e+01 -4.08599569e+01 | -4.32136075e+01 -5.54178354e+01 -4.08599569e+01 1 5.54716208e+01 6.32164958e+01 -6.53690648e+01 | 5.54716208e+01 6.32164958e+01 -6.53690648e+01 2 4.73824041e+01 -5.40570298e+01 4.99114901e+01 | 4.73824041e+01 -5.40570298e+01 4.99114901e+01 3 -5.96404174e+01 4.62583694e+01 5.63175316e+01 | -5.96404174e+01 4.62583694e+01 5.63175316e+01 4 -4.32136075e+01 -5.54178354e+01 -4.08599569e+01 | -4.32136075e+01 -5.54178354e+01 -4.08599569e+01 5 5.54716208e+01 6.32164958e+01 -6.53690648e+01 | 5.54716208e+01 6.32164958e+01 -6.53690648e+01 6 4.73824041e+01 -5.40570298e+01 4.99114901e+01 | 4.73824041e+01 -5.40570298e+01 4.99114901e+01 7 -5.96404174e+01 4.62583694e+01 5.63175316e+01 | -5.96404174e+01 4.62583694e+01 5.63175316e+01 8 -4.32136075e+01 -5.54178354e+01 -4.08599569e+01 | -4.32136075e+01 -5.54178354e+01 -4.08599569e+01 9 5.54716208e+01 6.32164958e+01 -6.53690648e+01 | 5.54716208e+01 6.32164958e+01 -6.53690648e+01 10 4.73824041e+01 -5.40570298e+01 4.99114901e+01 | 4.73824041e+01 -5.40570298e+01 4.99114901e+01 11 -5.96404174e+01 4.62583694e+01 5.63175316e+01 | -5.96404174e+01 4.62583694e+01 5.63175316e+01 12 -4.32136075e+01 -5.54178354e+01 -4.08599569e+01 | -4.32136075e+01 -5.54178354e+01 -4.08599569e+01 13 5.54716208e+01 6.32164958e+01 -6.53690648e+01 | 5.54716208e+01 6.32164958e+01 -6.53690648e+01 14 4.73824041e+01 -5.40570298e+01 4.99114901e+01 | 4.73824041e+01 -5.40570298e+01 4.99114901e+01 15 -5.96404174e+01 4.62583694e+01 5.63175316e+01 | -5.96404174e+01 4.62583694e+01 5.63175316e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFF (Configuration in file "config-Ag-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)) = 52.5730628962 2^p V(r_1,...,r_N) = 52.5730628962 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 -2.99501653e+01 -2.28764532e+01 -4.49763314e+01 | -2.99501653e+01 -2.28764532e+01 -4.49763314e+01 1 2.66385997e+01 1.71681327e+01 -3.74229111e+01 | 2.66385997e+01 1.71681327e+01 -3.74229111e+01 2 3.86854602e+01 -1.40874111e+01 4.62616094e+01 | 3.86854602e+01 -1.40874111e+01 4.62616094e+01 3 -3.53738945e+01 1.97957316e+01 3.61376331e+01 | -3.53738945e+01 1.97957316e+01 3.61376331e+01 4 -2.99501653e+01 -2.28764532e+01 -4.49763314e+01 | -2.99501653e+01 -2.28764532e+01 -4.49763314e+01 5 2.66385997e+01 1.71681327e+01 -3.74229111e+01 | 2.66385997e+01 1.71681327e+01 -3.74229111e+01 6 3.86854602e+01 -1.40874111e+01 4.62616094e+01 | 3.86854602e+01 -1.40874111e+01 4.62616094e+01 7 -3.53738945e+01 1.97957316e+01 3.61376331e+01 | -3.53738945e+01 1.97957316e+01 3.61376331e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTT (Configuration in file "config-Ag-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)) = 137.748023854 2^p V(r_1,...,r_N) = 137.748023854 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 -1.38261714e+01 -4.85426844e+00 -1.61004455e+01 | -1.38261714e+01 -4.85426844e+00 -1.61004455e+01 1 1.97304331e+01 3.96817613e+01 -9.17050180e+00 | 1.97304331e+01 3.96817613e+01 -9.17050180e+00 2 2.50679117e+01 -5.85008694e+01 1.07654688e+01 | 2.50679117e+01 -5.85008694e+01 1.07654688e+01 3 -3.09721734e+01 2.36733765e+01 1.45054785e+01 | -3.09721734e+01 2.36733765e+01 1.45054785e+01 4 -1.38261714e+01 -4.85426844e+00 -1.61004455e+01 | -1.38261714e+01 -4.85426844e+00 -1.61004455e+01 5 1.97304331e+01 3.96817613e+01 -9.17050180e+00 | 1.97304331e+01 3.96817613e+01 -9.17050180e+00 6 2.50679117e+01 -5.85008694e+01 1.07654688e+01 | 2.50679117e+01 -5.85008694e+01 1.07654688e+01 7 -3.09721734e+01 2.36733765e+01 1.45054785e+01 | -3.09721734e+01 2.36733765e+01 1.45054785e+01 8 -1.38261714e+01 -4.85426844e+00 -1.61004455e+01 | -1.38261714e+01 -4.85426844e+00 -1.61004455e+01 9 1.97304331e+01 3.96817613e+01 -9.17050180e+00 | 1.97304331e+01 3.96817613e+01 -9.17050180e+00 10 2.50679117e+01 -5.85008694e+01 1.07654688e+01 | 2.50679117e+01 -5.85008694e+01 1.07654688e+01 11 -3.09721734e+01 2.36733765e+01 1.45054785e+01 | -3.09721734e+01 2.36733765e+01 1.45054785e+01 12 -1.38261714e+01 -4.85426844e+00 -1.61004455e+01 | -1.38261714e+01 -4.85426844e+00 -1.61004455e+01 13 1.97304331e+01 3.96817613e+01 -9.17050180e+00 | 1.97304331e+01 3.96817613e+01 -9.17050180e+00 14 2.50679117e+01 -5.85008694e+01 1.07654688e+01 | 2.50679117e+01 -5.85008694e+01 1.07654688e+01 15 -3.09721734e+01 2.36733765e+01 1.45054785e+01 | -3.09721734e+01 2.36733765e+01 1.45054785e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTF (Configuration in file "config-Ag-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)) = 48.9402682932 2^p V(r_1,...,r_N) = 48.9402682932 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 -2.56617935e+01 -9.74916762e+00 -1.09863895e+01 | -2.56617935e+01 -9.74916762e+00 -1.09863895e+01 1 2.51597234e+01 1.08497863e+01 -2.29346407e+01 | 2.51597234e+01 1.08497863e+01 -2.29346407e+01 2 5.02843571e+01 -4.06105155e+01 1.26130914e+01 | 5.02843571e+01 -4.06105155e+01 1.26130914e+01 3 -4.97822871e+01 3.95098968e+01 2.13079387e+01 | -4.97822871e+01 3.95098968e+01 2.13079387e+01 4 -2.56617935e+01 -9.74916762e+00 -1.09863895e+01 | -2.56617935e+01 -9.74916762e+00 -1.09863895e+01 5 2.51597234e+01 1.08497863e+01 -2.29346407e+01 | 2.51597234e+01 1.08497863e+01 -2.29346407e+01 6 5.02843571e+01 -4.06105155e+01 1.26130914e+01 | 5.02843571e+01 -4.06105155e+01 1.26130914e+01 7 -4.97822871e+01 3.95098968e+01 2.13079387e+01 | -4.97822871e+01 3.95098968e+01 2.13079387e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FFT (Configuration in file "config-Ag-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)) = 30.5348801557 2^p V(r_1,...,r_N) = 30.5348801557 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 -1.23848018e+01 -7.65837693e+00 -6.28576078e+00 | -1.23848018e+01 -7.65837693e+00 -6.28576078e+00 1 1.82146386e+01 5.66839096e+01 -3.95538014e+01 | 1.82146386e+01 5.66839096e+01 -3.95538014e+01 2 6.12532869e+00 -5.75996802e+01 3.96498130e+01 | 6.12532869e+00 -5.75996802e+01 3.96498130e+01 3 -1.19551655e+01 8.57414746e+00 6.18974919e+00 | -1.19551655e+01 8.57414746e+00 6.18974919e+00 4 -1.23848018e+01 -7.65837693e+00 -6.28576078e+00 | -1.23848018e+01 -7.65837693e+00 -6.28576078e+00 5 1.82146386e+01 5.66839096e+01 -3.95538014e+01 | 1.82146386e+01 5.66839096e+01 -3.95538014e+01 6 6.12532869e+00 -5.75996802e+01 3.96498130e+01 | 6.12532869e+00 -5.75996802e+01 3.96498130e+01 7 -1.19551655e+01 8.57414746e+00 6.18974919e+00 | -1.19551655e+01 8.57414746e+00 6.18974919e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1439.02524719 2^p V(r_1,...,r_N) = 1439.02524719 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 -2.13603885e+00 -8.09706056e+01 -1.38899182e+02 | -2.13603885e+00 -8.09706056e+01 -1.38899182e+02 1 1.44125426e+02 1.15407337e+02 -1.08831145e+02 | 1.44125426e+02 1.15407337e+02 -1.08831145e+02 2 -7.01862025e+00 -5.89249023e+01 1.43992255e+02 | -7.01862025e+00 -5.89249023e+01 1.43992255e+02 3 -1.34970766e+02 2.44881707e+01 1.03738072e+02 | -1.34970766e+02 2.44881707e+01 1.03738072e+02 4 -2.13603885e+00 -8.09706056e+01 -1.38899182e+02 | -2.13603885e+00 -8.09706056e+01 -1.38899182e+02 5 1.44125426e+02 1.15407337e+02 -1.08831145e+02 | 1.44125426e+02 1.15407337e+02 -1.08831145e+02 6 -7.01862025e+00 -5.89249023e+01 1.43992255e+02 | -7.01862025e+00 -5.89249023e+01 1.43992255e+02 7 -1.34970766e+02 2.44881707e+01 1.03738072e+02 | -1.34970766e+02 2.44881707e+01 1.03738072e+02 8 -2.13603885e+00 -8.09706056e+01 -1.38899182e+02 | -2.13603885e+00 -8.09706056e+01 -1.38899182e+02 9 1.44125426e+02 1.15407337e+02 -1.08831145e+02 | 1.44125426e+02 1.15407337e+02 -1.08831145e+02 10 -7.01862025e+00 -5.89249023e+01 1.43992255e+02 | -7.01862025e+00 -5.89249023e+01 1.43992255e+02 11 -1.34970766e+02 2.44881707e+01 1.03738072e+02 | -1.34970766e+02 2.44881707e+01 1.03738072e+02 12 -2.13603885e+00 -8.09706056e+01 -1.38899182e+02 | -2.13603885e+00 -8.09706056e+01 -1.38899182e+02 13 1.44125426e+02 1.15407337e+02 -1.08831145e+02 | 1.44125426e+02 1.15407337e+02 -1.08831145e+02 14 -7.01862025e+00 -5.89249023e+01 1.43992255e+02 | -7.01862025e+00 -5.89249023e+01 1.43992255e+02 15 -1.34970766e+02 2.44881707e+01 1.03738072e+02 | -1.34970766e+02 2.44881707e+01 1.03738072e+02 16 -2.13603885e+00 -8.09706056e+01 -1.38899182e+02 | -2.13603885e+00 -8.09706056e+01 -1.38899182e+02 17 1.44125426e+02 1.15407337e+02 -1.08831145e+02 | 1.44125426e+02 1.15407337e+02 -1.08831145e+02 18 -7.01862025e+00 -5.89249023e+01 1.43992255e+02 | -7.01862025e+00 -5.89249023e+01 1.43992255e+02 19 -1.34970766e+02 2.44881707e+01 1.03738072e+02 | -1.34970766e+02 2.44881707e+01 1.03738072e+02 20 -2.13603885e+00 -8.09706056e+01 -1.38899182e+02 | -2.13603885e+00 -8.09706056e+01 -1.38899182e+02 21 1.44125426e+02 1.15407337e+02 -1.08831145e+02 | 1.44125426e+02 1.15407337e+02 -1.08831145e+02 22 -7.01862025e+00 -5.89249023e+01 1.43992255e+02 | -7.01862025e+00 -5.89249023e+01 1.43992255e+02 23 -1.34970766e+02 2.44881707e+01 1.03738072e+02 | -1.34970766e+02 2.44881707e+01 1.03738072e+02 24 -2.13603885e+00 -8.09706056e+01 -1.38899182e+02 | -2.13603885e+00 -8.09706056e+01 -1.38899182e+02 25 1.44125426e+02 1.15407337e+02 -1.08831145e+02 | 1.44125426e+02 1.15407337e+02 -1.08831145e+02 26 -7.01862025e+00 -5.89249023e+01 1.43992255e+02 | -7.01862025e+00 -5.89249023e+01 1.43992255e+02 27 -1.34970766e+02 2.44881707e+01 1.03738072e+02 | -1.34970766e+02 2.44881707e+01 1.03738072e+02 28 -2.13603885e+00 -8.09706056e+01 -1.38899182e+02 | -2.13603885e+00 -8.09706056e+01 -1.38899182e+02 29 1.44125426e+02 1.15407337e+02 -1.08831145e+02 | 1.44125426e+02 1.15407337e+02 -1.08831145e+02 30 -7.01862025e+00 -5.89249023e+01 1.43992255e+02 | -7.01862025e+00 -5.89249023e+01 1.43992255e+02 31 -1.34970766e+02 2.44881707e+01 1.03738072e+02 | -1.34970766e+02 2.44881707e+01 1.03738072e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 19.1781190288 2^p V(r_1,...,r_N) = 19.1781190288 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 -8.84135451e+00 -2.29644546e+00 -8.49402412e+00 | -8.84135451e+00 -2.29644546e+00 -8.49402412e+00 1 1.38086496e+01 7.97544125e-01 -1.56050881e+01 | 1.38086496e+01 7.97544125e-01 -1.56050881e+01 2 8.44726741e+00 3.85040566e+00 8.46462846e+00 | 8.44726741e+00 3.85040566e+00 8.46462846e+00 3 -1.34145625e+01 -2.35150432e+00 1.56344837e+01 | -1.34145625e+01 -2.35150432e+00 1.56344837e+01 4 -8.84135451e+00 -2.29644546e+00 -8.49402412e+00 | -8.84135451e+00 -2.29644546e+00 -8.49402412e+00 5 1.38086496e+01 7.97544125e-01 -1.56050881e+01 | 1.38086496e+01 7.97544125e-01 -1.56050881e+01 6 8.44726741e+00 3.85040566e+00 8.46462846e+00 | 8.44726741e+00 3.85040566e+00 8.46462846e+00 7 -1.34145625e+01 -2.35150432e+00 1.56344837e+01 | -1.34145625e+01 -2.35150432e+00 1.56344837e+01 8 -8.84135451e+00 -2.29644546e+00 -8.49402412e+00 | -8.84135451e+00 -2.29644546e+00 -8.49402412e+00 9 1.38086496e+01 7.97544125e-01 -1.56050881e+01 | 1.38086496e+01 7.97544125e-01 -1.56050881e+01 10 8.44726741e+00 3.85040566e+00 8.46462846e+00 | 8.44726741e+00 3.85040566e+00 8.46462846e+00 11 -1.34145625e+01 -2.35150432e+00 1.56344837e+01 | -1.34145625e+01 -2.35150432e+00 1.56344837e+01 12 -8.84135451e+00 -2.29644546e+00 -8.49402412e+00 | -8.84135451e+00 -2.29644546e+00 -8.49402412e+00 13 1.38086496e+01 7.97544125e-01 -1.56050881e+01 | 1.38086496e+01 7.97544125e-01 -1.56050881e+01 14 8.44726741e+00 3.85040566e+00 8.46462846e+00 | 8.44726741e+00 3.85040566e+00 8.46462846e+00 15 -1.34145625e+01 -2.35150432e+00 1.56344837e+01 | -1.34145625e+01 -2.35150432e+00 1.56344837e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.15919332665 2^p V(r_1,...,r_N) = 7.15919332665 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 -2.92297313e+00 -1.18280129e+01 -2.02188775e+00 | -2.92297313e+00 -1.18280129e+01 -2.02188775e+00 1 4.59434351e+00 1.03004934e+01 -2.40997732e+00 | 4.59434351e+00 1.03004934e+01 -2.40997732e+00 2 1.16935983e-01 -8.96124896e+00 2.74986563e+00 | 1.16935983e-01 -8.96124896e+00 2.74986563e+00 3 -1.78830636e+00 1.04887684e+01 1.68199945e+00 | -1.78830636e+00 1.04887684e+01 1.68199945e+00 4 -2.92297313e+00 -1.18280129e+01 -2.02188775e+00 | -2.92297313e+00 -1.18280129e+01 -2.02188775e+00 5 4.59434351e+00 1.03004934e+01 -2.40997732e+00 | 4.59434351e+00 1.03004934e+01 -2.40997732e+00 6 1.16935983e-01 -8.96124896e+00 2.74986563e+00 | 1.16935983e-01 -8.96124896e+00 2.74986563e+00 7 -1.78830636e+00 1.04887684e+01 1.68199945e+00 | -1.78830636e+00 1.04887684e+01 1.68199945e+00 8 -2.92297313e+00 -1.18280129e+01 -2.02188775e+00 | -2.92297313e+00 -1.18280129e+01 -2.02188775e+00 9 4.59434351e+00 1.03004934e+01 -2.40997732e+00 | 4.59434351e+00 1.03004934e+01 -2.40997732e+00 10 1.16935983e-01 -8.96124896e+00 2.74986563e+00 | 1.16935983e-01 -8.96124896e+00 2.74986563e+00 11 -1.78830636e+00 1.04887684e+01 1.68199945e+00 | -1.78830636e+00 1.04887684e+01 1.68199945e+00 12 -2.92297313e+00 -1.18280129e+01 -2.02188775e+00 | -2.92297313e+00 -1.18280129e+01 -2.02188775e+00 13 4.59434351e+00 1.03004934e+01 -2.40997732e+00 | 4.59434351e+00 1.03004934e+01 -2.40997732e+00 14 1.16935983e-01 -8.96124896e+00 2.74986563e+00 | 1.16935983e-01 -8.96124896e+00 2.74986563e+00 15 -1.78830636e+00 1.04887684e+01 1.68199945e+00 | -1.78830636e+00 1.04887684e+01 1.68199945e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26.770826007 2^p V(r_1,...,r_N) = 26.770826007 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 -1.36446791e+01 -1.12994590e+01 -2.14248819e+01 | -1.36446791e+01 -1.12994590e+01 -2.14248819e+01 1 1.09347607e+01 9.91582387e+00 -1.24967769e+01 | 1.09347607e+01 9.91582387e+00 -1.24967769e+01 2 1.60816344e+01 -1.60470613e+01 1.64100039e+01 | 1.60816344e+01 -1.60470613e+01 1.64100039e+01 3 -1.33717160e+01 1.74306965e+01 1.75116549e+01 | -1.33717160e+01 1.74306965e+01 1.75116549e+01 4 -1.36446791e+01 -1.12994590e+01 -2.14248819e+01 | -1.36446791e+01 -1.12994590e+01 -2.14248819e+01 5 1.09347607e+01 9.91582387e+00 -1.24967769e+01 | 1.09347607e+01 9.91582387e+00 -1.24967769e+01 6 1.60816344e+01 -1.60470613e+01 1.64100039e+01 | 1.60816344e+01 -1.60470613e+01 1.64100039e+01 7 -1.33717160e+01 1.74306965e+01 1.75116549e+01 | -1.33717160e+01 1.74306965e+01 1.75116549e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.66053133411 2^p V(r_1,...,r_N) = -5.66053133411 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 -4.92488243e+00 3.83178469e+00 7.89867769e+00 | -4.92488243e+00 3.83178469e+00 7.89867769e+00 1 3.93034434e+00 -6.79797602e+00 -5.32183689e+00 | 3.93034434e+00 -6.79797602e+00 -5.32183689e+00 2 5.51086922e+00 6.87963740e+00 3.44653959e+00 | 5.51086922e+00 6.87963740e+00 3.44653959e+00 3 -4.51633113e+00 -3.91344608e+00 -6.02338039e+00 | -4.51633113e+00 -3.91344608e+00 -6.02338039e+00 4 -4.92488243e+00 3.83178469e+00 7.89867769e+00 | -4.92488243e+00 3.83178469e+00 7.89867769e+00 5 3.93034434e+00 -6.79797602e+00 -5.32183689e+00 | 3.93034434e+00 -6.79797602e+00 -5.32183689e+00 6 5.51086922e+00 6.87963740e+00 3.44653959e+00 | 5.51086922e+00 6.87963740e+00 3.44653959e+00 7 -4.51633113e+00 -3.91344608e+00 -6.02338039e+00 | -4.51633113e+00 -3.91344608e+00 -6.02338039e+00 8 -4.92488243e+00 3.83178469e+00 7.89867769e+00 | -4.92488243e+00 3.83178469e+00 7.89867769e+00 9 3.93034434e+00 -6.79797602e+00 -5.32183689e+00 | 3.93034434e+00 -6.79797602e+00 -5.32183689e+00 10 5.51086922e+00 6.87963740e+00 3.44653959e+00 | 5.51086922e+00 6.87963740e+00 3.44653959e+00 11 -4.51633113e+00 -3.91344608e+00 -6.02338039e+00 | -4.51633113e+00 -3.91344608e+00 -6.02338039e+00 12 -4.92488243e+00 3.83178469e+00 7.89867769e+00 | -4.92488243e+00 3.83178469e+00 7.89867769e+00 13 3.93034434e+00 -6.79797602e+00 -5.32183689e+00 | 3.93034434e+00 -6.79797602e+00 -5.32183689e+00 14 5.51086922e+00 6.87963740e+00 3.44653959e+00 | 5.51086922e+00 6.87963740e+00 3.44653959e+00 15 -4.51633113e+00 -3.91344608e+00 -6.02338039e+00 | -4.51633113e+00 -3.91344608e+00 -6.02338039e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18.8962501421 2^p V(r_1,...,r_N) = 18.8962501421 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 -1.19900141e+01 -9.20317169e+00 -1.27195691e+01 | -1.19900141e+01 -9.20317169e+00 -1.27195691e+01 1 1.17254447e+01 1.24531167e+01 -1.23085015e+01 | 1.17254447e+01 1.24531167e+01 -1.23085015e+01 2 1.82417793e+01 -1.64429982e+01 1.57743313e+01 | 1.82417793e+01 -1.64429982e+01 1.57743313e+01 3 -1.79772099e+01 1.31930532e+01 9.25373925e+00 | -1.79772099e+01 1.31930532e+01 9.25373925e+00 4 -1.19900141e+01 -9.20317169e+00 -1.27195691e+01 | -1.19900141e+01 -9.20317169e+00 -1.27195691e+01 5 1.17254447e+01 1.24531167e+01 -1.23085015e+01 | 1.17254447e+01 1.24531167e+01 -1.23085015e+01 6 1.82417793e+01 -1.64429982e+01 1.57743313e+01 | 1.82417793e+01 -1.64429982e+01 1.57743313e+01 7 -1.79772099e+01 1.31930532e+01 9.25373925e+00 | -1.79772099e+01 1.31930532e+01 9.25373925e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.2837297331 2^p V(r_1,...,r_N) = 1.2837297331 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 -1.21503666e+01 -8.77439359e+00 -1.07943632e+00 | -1.21503666e+01 -8.77439359e+00 -1.07943632e+00 1 1.00438277e+01 1.10706693e+01 3.96603884e+00 | 1.00438277e+01 1.10706693e+01 3.96603884e+00 2 8.51807424e+00 -6.32774074e+00 -7.35873582e-03 | 8.51807424e+00 -6.32774074e+00 -7.35873582e-03 3 -6.41153533e+00 4.03146499e+00 -2.87924379e+00 | -6.41153533e+00 4.03146499e+00 -2.87924379e+00 4 -1.21503666e+01 -8.77439359e+00 -1.07943632e+00 | -1.21503666e+01 -8.77439359e+00 -1.07943632e+00 5 1.00438277e+01 1.10706693e+01 3.96603884e+00 | 1.00438277e+01 1.10706693e+01 3.96603884e+00 6 8.51807424e+00 -6.32774074e+00 -7.35873582e-03 | 8.51807424e+00 -6.32774074e+00 -7.35873582e-03 7 -6.41153533e+00 4.03146499e+00 -2.87924379e+00 | -6.41153533e+00 4.03146499e+00 -2.87924379e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-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)) = 11141.6087288 2^p V(r_1,...,r_N) = 11141.6087288 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 -7.98198650e+02 -9.04187591e+02 -1.69844913e+03 | -7.98198650e+02 -9.04187591e+02 -1.69844913e+03 1 7.54780265e+02 4.19868749e+02 -6.97487179e+02 | 7.54780265e+02 4.19868749e+02 -6.97487179e+02 2 7.37059903e+02 -9.62650604e+02 1.78830999e+03 | 7.37059903e+02 -9.62650604e+02 1.78830999e+03 3 -6.93641519e+02 1.44696945e+03 6.07626321e+02 | -6.93641519e+02 1.44696945e+03 6.07626321e+02 4 -7.98198650e+02 -9.04187591e+02 -1.69844913e+03 | -7.98198650e+02 -9.04187591e+02 -1.69844913e+03 5 7.54780265e+02 4.19868749e+02 -6.97487179e+02 | 7.54780265e+02 4.19868749e+02 -6.97487179e+02 6 7.37059903e+02 -9.62650604e+02 1.78830999e+03 | 7.37059903e+02 -9.62650604e+02 1.78830999e+03 7 -6.93641519e+02 1.44696945e+03 6.07626321e+02 | -6.93641519e+02 1.44696945e+03 6.07626321e+02 8 -7.98198650e+02 -9.04187591e+02 -1.69844913e+03 | -7.98198650e+02 -9.04187591e+02 -1.69844913e+03 9 7.54780265e+02 4.19868749e+02 -6.97487179e+02 | 7.54780265e+02 4.19868749e+02 -6.97487179e+02 10 7.37059903e+02 -9.62650604e+02 1.78830999e+03 | 7.37059903e+02 -9.62650604e+02 1.78830999e+03 11 -6.93641519e+02 1.44696945e+03 6.07626321e+02 | -6.93641519e+02 1.44696945e+03 6.07626321e+02 12 -7.98198650e+02 -9.04187591e+02 -1.69844913e+03 | -7.98198650e+02 -9.04187591e+02 -1.69844913e+03 13 7.54780265e+02 4.19868749e+02 -6.97487179e+02 | 7.54780265e+02 4.19868749e+02 -6.97487179e+02 14 7.37059903e+02 -9.62650604e+02 1.78830999e+03 | 7.37059903e+02 -9.62650604e+02 1.78830999e+03 15 -6.93641519e+02 1.44696945e+03 6.07626321e+02 | -6.93641519e+02 1.44696945e+03 6.07626321e+02 16 -7.98198650e+02 -9.04187591e+02 -1.69844913e+03 | -7.98198650e+02 -9.04187591e+02 -1.69844913e+03 17 7.54780265e+02 4.19868749e+02 -6.97487179e+02 | 7.54780265e+02 4.19868749e+02 -6.97487179e+02 18 7.37059903e+02 -9.62650604e+02 1.78830999e+03 | 7.37059903e+02 -9.62650604e+02 1.78830999e+03 19 -6.93641519e+02 1.44696945e+03 6.07626321e+02 | -6.93641519e+02 1.44696945e+03 6.07626321e+02 20 -7.98198650e+02 -9.04187591e+02 -1.69844913e+03 | -7.98198650e+02 -9.04187591e+02 -1.69844913e+03 21 7.54780265e+02 4.19868749e+02 -6.97487179e+02 | 7.54780265e+02 4.19868749e+02 -6.97487179e+02 22 7.37059903e+02 -9.62650604e+02 1.78830999e+03 | 7.37059903e+02 -9.62650604e+02 1.78830999e+03 23 -6.93641519e+02 1.44696945e+03 6.07626321e+02 | -6.93641519e+02 1.44696945e+03 6.07626321e+02 24 -7.98198650e+02 -9.04187591e+02 -1.69844913e+03 | -7.98198650e+02 -9.04187591e+02 -1.69844913e+03 25 7.54780265e+02 4.19868749e+02 -6.97487179e+02 | 7.54780265e+02 4.19868749e+02 -6.97487179e+02 26 7.37059903e+02 -9.62650604e+02 1.78830999e+03 | 7.37059903e+02 -9.62650604e+02 1.78830999e+03 27 -6.93641519e+02 1.44696945e+03 6.07626321e+02 | -6.93641519e+02 1.44696945e+03 6.07626321e+02 28 -7.98198650e+02 -9.04187591e+02 -1.69844913e+03 | -7.98198650e+02 -9.04187591e+02 -1.69844913e+03 29 7.54780265e+02 4.19868749e+02 -6.97487179e+02 | 7.54780265e+02 4.19868749e+02 -6.97487179e+02 30 7.37059903e+02 -9.62650604e+02 1.78830999e+03 | 7.37059903e+02 -9.62650604e+02 1.78830999e+03 31 -6.93641519e+02 1.44696945e+03 6.07626321e+02 | -6.93641519e+02 1.44696945e+03 6.07626321e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTF (Configuration in file "config-Au-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)) = 270.250610809 2^p V(r_1,...,r_N) = 270.250610809 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 3.99699002e+01 -5.15843447e+01 -5.42031488e+01 | 3.99699002e+01 -5.15843447e+01 -5.42031488e+01 1 -8.89352692e+01 4.41306896e+01 -8.01703729e+01 | -8.89352692e+01 4.41306896e+01 -8.01703729e+01 2 -3.16678520e+01 -3.57222102e+01 5.03637407e+01 | -3.16678520e+01 -3.57222102e+01 5.03637407e+01 3 8.06332209e+01 4.31758653e+01 8.40097810e+01 | 8.06332209e+01 4.31758653e+01 8.40097810e+01 4 3.99699002e+01 -5.15843447e+01 -5.42031488e+01 | 3.99699002e+01 -5.15843447e+01 -5.42031488e+01 5 -8.89352692e+01 4.41306896e+01 -8.01703729e+01 | -8.89352692e+01 4.41306896e+01 -8.01703729e+01 6 -3.16678520e+01 -3.57222102e+01 5.03637407e+01 | -3.16678520e+01 -3.57222102e+01 5.03637407e+01 7 8.06332209e+01 4.31758653e+01 8.40097810e+01 | 8.06332209e+01 4.31758653e+01 8.40097810e+01 8 3.99699002e+01 -5.15843447e+01 -5.42031488e+01 | 3.99699002e+01 -5.15843447e+01 -5.42031488e+01 9 -8.89352692e+01 4.41306896e+01 -8.01703729e+01 | -8.89352692e+01 4.41306896e+01 -8.01703729e+01 10 -3.16678520e+01 -3.57222102e+01 5.03637407e+01 | -3.16678520e+01 -3.57222102e+01 5.03637407e+01 11 8.06332209e+01 4.31758653e+01 8.40097810e+01 | 8.06332209e+01 4.31758653e+01 8.40097810e+01 12 3.99699002e+01 -5.15843447e+01 -5.42031488e+01 | 3.99699002e+01 -5.15843447e+01 -5.42031488e+01 13 -8.89352692e+01 4.41306896e+01 -8.01703729e+01 | -8.89352692e+01 4.41306896e+01 -8.01703729e+01 14 -3.16678520e+01 -3.57222102e+01 5.03637407e+01 | -3.16678520e+01 -3.57222102e+01 5.03637407e+01 15 8.06332209e+01 4.31758653e+01 8.40097810e+01 | 8.06332209e+01 4.31758653e+01 8.40097810e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFT (Configuration in file "config-Au-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)) = 167.174523799 2^p V(r_1,...,r_N) = 167.174523799 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 3.06875055e+01 -3.69245278e+01 -3.68402649e+01 | 3.06875055e+01 -3.69245278e+01 -3.68402649e+01 1 -2.14643510e+01 3.48087247e+01 2.56291014e+01 | -2.14643510e+01 3.48087247e+01 2.56291014e+01 2 -2.89523179e+01 -3.52334603e+01 3.08948775e+01 | -2.89523179e+01 -3.52334603e+01 3.08948775e+01 3 1.97291635e+01 3.73492635e+01 -1.96837140e+01 | 1.97291635e+01 3.73492635e+01 -1.96837140e+01 4 3.06875055e+01 -3.69245278e+01 -3.68402649e+01 | 3.06875055e+01 -3.69245278e+01 -3.68402649e+01 5 -2.14643510e+01 3.48087247e+01 2.56291014e+01 | -2.14643510e+01 3.48087247e+01 2.56291014e+01 6 -2.89523179e+01 -3.52334603e+01 3.08948775e+01 | -2.89523179e+01 -3.52334603e+01 3.08948775e+01 7 1.97291635e+01 3.73492635e+01 -1.96837140e+01 | 1.97291635e+01 3.73492635e+01 -1.96837140e+01 8 3.06875055e+01 -3.69245278e+01 -3.68402649e+01 | 3.06875055e+01 -3.69245278e+01 -3.68402649e+01 9 -2.14643510e+01 3.48087247e+01 2.56291014e+01 | -2.14643510e+01 3.48087247e+01 2.56291014e+01 10 -2.89523179e+01 -3.52334603e+01 3.08948775e+01 | -2.89523179e+01 -3.52334603e+01 3.08948775e+01 11 1.97291635e+01 3.73492635e+01 -1.96837140e+01 | 1.97291635e+01 3.73492635e+01 -1.96837140e+01 12 3.06875055e+01 -3.69245278e+01 -3.68402649e+01 | 3.06875055e+01 -3.69245278e+01 -3.68402649e+01 13 -2.14643510e+01 3.48087247e+01 2.56291014e+01 | -2.14643510e+01 3.48087247e+01 2.56291014e+01 14 -2.89523179e+01 -3.52334603e+01 3.08948775e+01 | -2.89523179e+01 -3.52334603e+01 3.08948775e+01 15 1.97291635e+01 3.73492635e+01 -1.96837140e+01 | 1.97291635e+01 3.73492635e+01 -1.96837140e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFF (Configuration in file "config-Au-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)) = 132.169169292 2^p V(r_1,...,r_N) = 132.169169292 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 -6.64780206e+01 -7.08494770e+01 -6.52453327e+01 | -6.64780206e+01 -7.08494770e+01 -6.52453327e+01 1 4.81528280e+01 9.84377672e+01 -6.78258813e+01 | 4.81528280e+01 9.84377672e+01 -6.78258813e+01 2 3.97526559e+01 -7.72361774e+01 8.20293011e+01 | 3.97526559e+01 -7.72361774e+01 8.20293011e+01 3 -2.14274633e+01 4.96478871e+01 5.10419128e+01 | -2.14274633e+01 4.96478871e+01 5.10419128e+01 4 -6.64780206e+01 -7.08494770e+01 -6.52453327e+01 | -6.64780206e+01 -7.08494770e+01 -6.52453327e+01 5 4.81528280e+01 9.84377672e+01 -6.78258813e+01 | 4.81528280e+01 9.84377672e+01 -6.78258813e+01 6 3.97526559e+01 -7.72361774e+01 8.20293011e+01 | 3.97526559e+01 -7.72361774e+01 8.20293011e+01 7 -2.14274633e+01 4.96478871e+01 5.10419128e+01 | -2.14274633e+01 4.96478871e+01 5.10419128e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTT (Configuration in file "config-Au-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)) = 548.812330385 2^p V(r_1,...,r_N) = 548.812330385 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 -1.20610324e+02 -1.24569291e+02 -1.73095077e+02 | -1.20610324e+02 -1.24569291e+02 -1.73095077e+02 1 6.51208610e+01 5.26223298e+01 1.81231391e+01 | 6.51208610e+01 5.26223298e+01 1.81231391e+01 2 1.67012702e+02 -9.10380207e+01 6.84585684e+01 | 1.67012702e+02 -9.10380207e+01 6.84585684e+01 3 -1.11523239e+02 1.62984981e+02 8.65133690e+01 | -1.11523239e+02 1.62984981e+02 8.65133690e+01 4 -1.20610324e+02 -1.24569291e+02 -1.73095077e+02 | -1.20610324e+02 -1.24569291e+02 -1.73095077e+02 5 6.51208610e+01 5.26223298e+01 1.81231391e+01 | 6.51208610e+01 5.26223298e+01 1.81231391e+01 6 1.67012702e+02 -9.10380207e+01 6.84585684e+01 | 1.67012702e+02 -9.10380207e+01 6.84585684e+01 7 -1.11523239e+02 1.62984981e+02 8.65133690e+01 | -1.11523239e+02 1.62984981e+02 8.65133690e+01 8 -1.20610324e+02 -1.24569291e+02 -1.73095077e+02 | -1.20610324e+02 -1.24569291e+02 -1.73095077e+02 9 6.51208610e+01 5.26223298e+01 1.81231391e+01 | 6.51208610e+01 5.26223298e+01 1.81231391e+01 10 1.67012702e+02 -9.10380207e+01 6.84585684e+01 | 1.67012702e+02 -9.10380207e+01 6.84585684e+01 11 -1.11523239e+02 1.62984981e+02 8.65133690e+01 | -1.11523239e+02 1.62984981e+02 8.65133690e+01 12 -1.20610324e+02 -1.24569291e+02 -1.73095077e+02 | -1.20610324e+02 -1.24569291e+02 -1.73095077e+02 13 6.51208610e+01 5.26223298e+01 1.81231391e+01 | 6.51208610e+01 5.26223298e+01 1.81231391e+01 14 1.67012702e+02 -9.10380207e+01 6.84585684e+01 | 1.67012702e+02 -9.10380207e+01 6.84585684e+01 15 -1.11523239e+02 1.62984981e+02 8.65133690e+01 | -1.11523239e+02 1.62984981e+02 8.65133690e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTF (Configuration in file "config-Au-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)) = 92.0796936076 2^p V(r_1,...,r_N) = 92.0796936076 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 -3.25757031e+01 2.75892357e+01 -5.07627774e+01 | -3.25757031e+01 2.75892357e+01 -5.07627774e+01 1 4.27021694e+01 -2.45650453e+01 -5.40372263e+01 | 4.27021694e+01 -2.45650453e+01 -5.40372263e+01 2 7.28870779e+01 6.71015871e+01 4.96037401e+01 | 7.28870779e+01 6.71015871e+01 4.96037401e+01 3 -8.30135443e+01 -7.01257776e+01 5.51962636e+01 | -8.30135443e+01 -7.01257776e+01 5.51962636e+01 4 -3.25757031e+01 2.75892357e+01 -5.07627774e+01 | -3.25757031e+01 2.75892357e+01 -5.07627774e+01 5 4.27021694e+01 -2.45650453e+01 -5.40372263e+01 | 4.27021694e+01 -2.45650453e+01 -5.40372263e+01 6 7.28870779e+01 6.71015871e+01 4.96037401e+01 | 7.28870779e+01 6.71015871e+01 4.96037401e+01 7 -8.30135443e+01 -7.01257776e+01 5.51962636e+01 | -8.30135443e+01 -7.01257776e+01 5.51962636e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FFT (Configuration in file "config-Au-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)) = 146.972986672 2^p V(r_1,...,r_N) = 146.972986672 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 -7.87075678e+01 -4.44630150e+01 -5.83462531e+01 | -7.87075678e+01 -4.44630150e+01 -5.83462531e+01 1 7.69131571e+01 3.08289539e+01 -4.44071023e+01 | 7.69131571e+01 3.08289539e+01 -4.44071023e+01 2 8.65266156e+01 -2.53673966e+01 6.05557066e+01 | 8.65266156e+01 -2.53673966e+01 6.05557066e+01 3 -8.47322049e+01 3.90014576e+01 4.21976488e+01 | -8.47322049e+01 3.90014576e+01 4.21976488e+01 4 -7.87075678e+01 -4.44630150e+01 -5.83462531e+01 | -7.87075678e+01 -4.44630150e+01 -5.83462531e+01 5 7.69131571e+01 3.08289539e+01 -4.44071023e+01 | 7.69131571e+01 3.08289539e+01 -4.44071023e+01 6 8.65266156e+01 -2.53673966e+01 6.05557066e+01 | 8.65266156e+01 -2.53673966e+01 6.05557066e+01 7 -8.47322049e+01 3.90014576e+01 4.21976488e+01 | -8.47322049e+01 3.90014576e+01 4.21976488e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 3491.97508117 2^p V(r_1,...,r_N) = 3491.97508117 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 -9.51035761e+01 -2.12761147e+02 -1.72264104e+02 | -9.51035761e+01 -2.12761147e+02 -1.72264104e+02 1 6.18340881e+02 4.06644485e+02 -3.03781468e+02 | 6.18340881e+02 4.06644485e+02 -3.03781468e+02 2 2.54763889e+02 -2.04628018e+02 2.72894567e+02 | 2.54763889e+02 -2.04628018e+02 2.72894567e+02 3 -7.78001193e+02 1.07446796e+01 2.03151005e+02 | -7.78001193e+02 1.07446796e+01 2.03151005e+02 4 -9.51035761e+01 -2.12761147e+02 -1.72264104e+02 | -9.51035761e+01 -2.12761147e+02 -1.72264104e+02 5 6.18340881e+02 4.06644485e+02 -3.03781468e+02 | 6.18340881e+02 4.06644485e+02 -3.03781468e+02 6 2.54763889e+02 -2.04628018e+02 2.72894567e+02 | 2.54763889e+02 -2.04628018e+02 2.72894567e+02 7 -7.78001193e+02 1.07446796e+01 2.03151005e+02 | -7.78001193e+02 1.07446796e+01 2.03151005e+02 8 -9.51035761e+01 -2.12761147e+02 -1.72264104e+02 | -9.51035761e+01 -2.12761147e+02 -1.72264104e+02 9 6.18340881e+02 4.06644485e+02 -3.03781468e+02 | 6.18340881e+02 4.06644485e+02 -3.03781468e+02 10 2.54763889e+02 -2.04628018e+02 2.72894567e+02 | 2.54763889e+02 -2.04628018e+02 2.72894567e+02 11 -7.78001193e+02 1.07446796e+01 2.03151005e+02 | -7.78001193e+02 1.07446796e+01 2.03151005e+02 12 -9.51035761e+01 -2.12761147e+02 -1.72264104e+02 | -9.51035761e+01 -2.12761147e+02 -1.72264104e+02 13 6.18340881e+02 4.06644485e+02 -3.03781468e+02 | 6.18340881e+02 4.06644485e+02 -3.03781468e+02 14 2.54763889e+02 -2.04628018e+02 2.72894567e+02 | 2.54763889e+02 -2.04628018e+02 2.72894567e+02 15 -7.78001193e+02 1.07446796e+01 2.03151005e+02 | -7.78001193e+02 1.07446796e+01 2.03151005e+02 16 -9.51035761e+01 -2.12761147e+02 -1.72264104e+02 | -9.51035761e+01 -2.12761147e+02 -1.72264104e+02 17 6.18340881e+02 4.06644485e+02 -3.03781468e+02 | 6.18340881e+02 4.06644485e+02 -3.03781468e+02 18 2.54763889e+02 -2.04628018e+02 2.72894567e+02 | 2.54763889e+02 -2.04628018e+02 2.72894567e+02 19 -7.78001193e+02 1.07446796e+01 2.03151005e+02 | -7.78001193e+02 1.07446796e+01 2.03151005e+02 20 -9.51035761e+01 -2.12761147e+02 -1.72264104e+02 | -9.51035761e+01 -2.12761147e+02 -1.72264104e+02 21 6.18340881e+02 4.06644485e+02 -3.03781468e+02 | 6.18340881e+02 4.06644485e+02 -3.03781468e+02 22 2.54763889e+02 -2.04628018e+02 2.72894567e+02 | 2.54763889e+02 -2.04628018e+02 2.72894567e+02 23 -7.78001193e+02 1.07446796e+01 2.03151005e+02 | -7.78001193e+02 1.07446796e+01 2.03151005e+02 24 -9.51035761e+01 -2.12761147e+02 -1.72264104e+02 | -9.51035761e+01 -2.12761147e+02 -1.72264104e+02 25 6.18340881e+02 4.06644485e+02 -3.03781468e+02 | 6.18340881e+02 4.06644485e+02 -3.03781468e+02 26 2.54763889e+02 -2.04628018e+02 2.72894567e+02 | 2.54763889e+02 -2.04628018e+02 2.72894567e+02 27 -7.78001193e+02 1.07446796e+01 2.03151005e+02 | -7.78001193e+02 1.07446796e+01 2.03151005e+02 28 -9.51035761e+01 -2.12761147e+02 -1.72264104e+02 | -9.51035761e+01 -2.12761147e+02 -1.72264104e+02 29 6.18340881e+02 4.06644485e+02 -3.03781468e+02 | 6.18340881e+02 4.06644485e+02 -3.03781468e+02 30 2.54763889e+02 -2.04628018e+02 2.72894567e+02 | 2.54763889e+02 -2.04628018e+02 2.72894567e+02 31 -7.78001193e+02 1.07446796e+01 2.03151005e+02 | -7.78001193e+02 1.07446796e+01 2.03151005e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = -12.2788877732 2^p V(r_1,...,r_N) = -12.2788877732 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 -8.28273625e+00 -8.18796434e+00 -8.19100426e+00 | -8.28273625e+00 -8.18796434e+00 -8.19100426e+00 1 7.34992171e+00 5.10951933e+00 -5.97779196e+00 | 7.34992171e+00 5.10951933e+00 -5.97779196e+00 2 1.26928994e+01 7.31293445e+00 7.53388739e+00 | 1.26928994e+01 7.31293445e+00 7.53388739e+00 3 -1.17600849e+01 -4.23448945e+00 6.63490883e+00 | -1.17600849e+01 -4.23448945e+00 6.63490883e+00 4 -8.28273625e+00 -8.18796434e+00 -8.19100426e+00 | -8.28273625e+00 -8.18796434e+00 -8.19100426e+00 5 7.34992171e+00 5.10951933e+00 -5.97779196e+00 | 7.34992171e+00 5.10951933e+00 -5.97779196e+00 6 1.26928994e+01 7.31293445e+00 7.53388739e+00 | 1.26928994e+01 7.31293445e+00 7.53388739e+00 7 -1.17600849e+01 -4.23448945e+00 6.63490883e+00 | -1.17600849e+01 -4.23448945e+00 6.63490883e+00 8 -8.28273625e+00 -8.18796434e+00 -8.19100426e+00 | -8.28273625e+00 -8.18796434e+00 -8.19100426e+00 9 7.34992171e+00 5.10951933e+00 -5.97779196e+00 | 7.34992171e+00 5.10951933e+00 -5.97779196e+00 10 1.26928994e+01 7.31293445e+00 7.53388739e+00 | 1.26928994e+01 7.31293445e+00 7.53388739e+00 11 -1.17600849e+01 -4.23448945e+00 6.63490883e+00 | -1.17600849e+01 -4.23448945e+00 6.63490883e+00 12 -8.28273625e+00 -8.18796434e+00 -8.19100426e+00 | -8.28273625e+00 -8.18796434e+00 -8.19100426e+00 13 7.34992171e+00 5.10951933e+00 -5.97779196e+00 | 7.34992171e+00 5.10951933e+00 -5.97779196e+00 14 1.26928994e+01 7.31293445e+00 7.53388739e+00 | 1.26928994e+01 7.31293445e+00 7.53388739e+00 15 -1.17600849e+01 -4.23448945e+00 6.63490883e+00 | -1.17600849e+01 -4.23448945e+00 6.63490883e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = 59.8595583341 2^p V(r_1,...,r_N) = 59.8595583341 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 -1.52324085e+01 -2.40073797e+01 2.29398820e+01 | -1.52324085e+01 -2.40073797e+01 2.29398820e+01 1 1.63187120e+01 1.76603362e+01 1.61901534e+01 | 1.63187120e+01 1.76603362e+01 1.61901534e+01 2 3.32989308e+01 -3.38602617e+01 -1.43363201e+01 | 3.32989308e+01 -3.38602617e+01 -1.43363201e+01 3 -3.43852342e+01 4.02073052e+01 -2.47937153e+01 | -3.43852342e+01 4.02073052e+01 -2.47937153e+01 4 -1.52324085e+01 -2.40073797e+01 2.29398820e+01 | -1.52324085e+01 -2.40073797e+01 2.29398820e+01 5 1.63187120e+01 1.76603362e+01 1.61901534e+01 | 1.63187120e+01 1.76603362e+01 1.61901534e+01 6 3.32989308e+01 -3.38602617e+01 -1.43363201e+01 | 3.32989308e+01 -3.38602617e+01 -1.43363201e+01 7 -3.43852342e+01 4.02073052e+01 -2.47937153e+01 | -3.43852342e+01 4.02073052e+01 -2.47937153e+01 8 -1.52324085e+01 -2.40073797e+01 2.29398820e+01 | -1.52324085e+01 -2.40073797e+01 2.29398820e+01 9 1.63187120e+01 1.76603362e+01 1.61901534e+01 | 1.63187120e+01 1.76603362e+01 1.61901534e+01 10 3.32989308e+01 -3.38602617e+01 -1.43363201e+01 | 3.32989308e+01 -3.38602617e+01 -1.43363201e+01 11 -3.43852342e+01 4.02073052e+01 -2.47937153e+01 | -3.43852342e+01 4.02073052e+01 -2.47937153e+01 12 -1.52324085e+01 -2.40073797e+01 2.29398820e+01 | -1.52324085e+01 -2.40073797e+01 2.29398820e+01 13 1.63187120e+01 1.76603362e+01 1.61901534e+01 | 1.63187120e+01 1.76603362e+01 1.61901534e+01 14 3.32989308e+01 -3.38602617e+01 -1.43363201e+01 | 3.32989308e+01 -3.38602617e+01 -1.43363201e+01 15 -3.43852342e+01 4.02073052e+01 -2.47937153e+01 | -3.43852342e+01 4.02073052e+01 -2.47937153e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.4460434666 2^p V(r_1,...,r_N) = -6.4460434666 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 1.37779414e+01 -1.57920514e+01 -7.47579645e+00 | 1.37779414e+01 -1.57920514e+01 -7.47579645e+00 1 -9.38039345e+00 1.73011280e+01 -3.85166430e+00 | -9.38039345e+00 1.73011280e+01 -3.85166430e+00 2 1.05014283e+00 -9.36000067e+00 6.28484424e+00 | 1.05014283e+00 -9.36000067e+00 6.28484424e+00 3 -5.44769078e+00 7.85092405e+00 5.04261651e+00 | -5.44769078e+00 7.85092405e+00 5.04261651e+00 4 1.37779414e+01 -1.57920514e+01 -7.47579645e+00 | 1.37779414e+01 -1.57920514e+01 -7.47579645e+00 5 -9.38039345e+00 1.73011280e+01 -3.85166430e+00 | -9.38039345e+00 1.73011280e+01 -3.85166430e+00 6 1.05014283e+00 -9.36000067e+00 6.28484424e+00 | 1.05014283e+00 -9.36000067e+00 6.28484424e+00 7 -5.44769078e+00 7.85092405e+00 5.04261651e+00 | -5.44769078e+00 7.85092405e+00 5.04261651e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = 27.9592612595 2^p V(r_1,...,r_N) = 27.9592612595 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 -1.93667116e+01 -2.09670268e+01 -3.52313612e+01 | -1.93667116e+01 -2.09670268e+01 -3.52313612e+01 1 8.90969694e+00 1.03408066e+01 -8.05165944e+00 | 8.90969694e+00 1.03408066e+01 -8.05165944e+00 2 2.23054988e+01 -1.63997832e+01 2.15139202e+01 | 2.23054988e+01 -1.63997832e+01 2.15139202e+01 3 -1.18484841e+01 2.70260035e+01 2.17691004e+01 | -1.18484841e+01 2.70260035e+01 2.17691004e+01 4 -1.93667116e+01 -2.09670268e+01 -3.52313612e+01 | -1.93667116e+01 -2.09670268e+01 -3.52313612e+01 5 8.90969694e+00 1.03408066e+01 -8.05165944e+00 | 8.90969694e+00 1.03408066e+01 -8.05165944e+00 6 2.23054988e+01 -1.63997832e+01 2.15139202e+01 | 2.23054988e+01 -1.63997832e+01 2.15139202e+01 7 -1.18484841e+01 2.70260035e+01 2.17691004e+01 | -1.18484841e+01 2.70260035e+01 2.17691004e+01 8 -1.93667116e+01 -2.09670268e+01 -3.52313612e+01 | -1.93667116e+01 -2.09670268e+01 -3.52313612e+01 9 8.90969694e+00 1.03408066e+01 -8.05165944e+00 | 8.90969694e+00 1.03408066e+01 -8.05165944e+00 10 2.23054988e+01 -1.63997832e+01 2.15139202e+01 | 2.23054988e+01 -1.63997832e+01 2.15139202e+01 11 -1.18484841e+01 2.70260035e+01 2.17691004e+01 | -1.18484841e+01 2.70260035e+01 2.17691004e+01 12 -1.93667116e+01 -2.09670268e+01 -3.52313612e+01 | -1.93667116e+01 -2.09670268e+01 -3.52313612e+01 13 8.90969694e+00 1.03408066e+01 -8.05165944e+00 | 8.90969694e+00 1.03408066e+01 -8.05165944e+00 14 2.23054988e+01 -1.63997832e+01 2.15139202e+01 | 2.23054988e+01 -1.63997832e+01 2.15139202e+01 15 -1.18484841e+01 2.70260035e+01 2.17691004e+01 | -1.18484841e+01 2.70260035e+01 2.17691004e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-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)) = 13.0155291734 2^p V(r_1,...,r_N) = 13.0155291734 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 -9.46433249e+00 1.54717395e+01 -1.58419160e+01 | -9.46433249e+00 1.54717395e+01 -1.58419160e+01 1 3.38558153e+01 -1.26844110e+01 -2.36787715e+01 | 3.38558153e+01 -1.26844110e+01 -2.36787715e+01 2 7.32854416e+00 1.09843839e+01 1.27210545e+01 | 7.32854416e+00 1.09843839e+01 1.27210545e+01 3 -3.17200270e+01 -1.37717124e+01 2.67996331e+01 | -3.17200270e+01 -1.37717124e+01 2.67996331e+01 4 -9.46433249e+00 1.54717395e+01 -1.58419160e+01 | -9.46433249e+00 1.54717395e+01 -1.58419160e+01 5 3.38558153e+01 -1.26844110e+01 -2.36787715e+01 | 3.38558153e+01 -1.26844110e+01 -2.36787715e+01 6 7.32854416e+00 1.09843839e+01 1.27210545e+01 | 7.32854416e+00 1.09843839e+01 1.27210545e+01 7 -3.17200270e+01 -1.37717124e+01 2.67996331e+01 | -3.17200270e+01 -1.37717124e+01 2.67996331e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = 2.78578759754 2^p V(r_1,...,r_N) = 2.78578759754 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 -1.99608949e+01 -4.85413561e+00 -1.75838333e+01 | -1.99608949e+01 -4.85413561e+00 -1.75838333e+01 1 1.49285686e+01 3.07847956e+00 -1.19384544e+01 | 1.49285686e+01 3.07847956e+00 -1.19384544e+01 2 2.11801464e+01 -1.18330203e+01 1.70018426e+01 | 2.11801464e+01 -1.18330203e+01 1.70018426e+01 3 -1.61478201e+01 1.36086763e+01 1.25204451e+01 | -1.61478201e+01 1.36086763e+01 1.25204451e+01 4 -1.99608949e+01 -4.85413561e+00 -1.75838333e+01 | -1.99608949e+01 -4.85413561e+00 -1.75838333e+01 5 1.49285686e+01 3.07847956e+00 -1.19384544e+01 | 1.49285686e+01 3.07847956e+00 -1.19384544e+01 6 2.11801464e+01 -1.18330203e+01 1.70018426e+01 | 2.11801464e+01 -1.18330203e+01 1.70018426e+01 7 -1.61478201e+01 1.36086763e+01 1.25204451e+01 | -1.61478201e+01 1.36086763e+01 1.25204451e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 5713.927134 2^p V(r_1,...,r_N) = 5713.927134 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 -7.47760805e+02 -6.30795383e+02 -3.98655524e+02 | -7.47760805e+02 -6.30795383e+02 -3.98655524e+02 1 2.43754287e+02 2.17035385e+02 -5.24822826e+02 | 2.43754287e+02 2.17035385e+02 -5.24822826e+02 2 8.33961830e+02 -3.97740862e+02 5.09243025e+02 | 8.33961830e+02 -3.97740862e+02 5.09243025e+02 3 -3.29955312e+02 8.11500860e+02 4.14235325e+02 | -3.29955312e+02 8.11500860e+02 4.14235325e+02 4 -7.47760805e+02 -6.30795383e+02 -3.98655524e+02 | -7.47760805e+02 -6.30795383e+02 -3.98655524e+02 5 2.43754287e+02 2.17035385e+02 -5.24822826e+02 | 2.43754287e+02 2.17035385e+02 -5.24822826e+02 6 8.33961830e+02 -3.97740862e+02 5.09243025e+02 | 8.33961830e+02 -3.97740862e+02 5.09243025e+02 7 -3.29955312e+02 8.11500860e+02 4.14235325e+02 | -3.29955312e+02 8.11500860e+02 4.14235325e+02 8 -7.47760805e+02 -6.30795383e+02 -3.98655524e+02 | -7.47760805e+02 -6.30795383e+02 -3.98655524e+02 9 2.43754287e+02 2.17035385e+02 -5.24822826e+02 | 2.43754287e+02 2.17035385e+02 -5.24822826e+02 10 8.33961830e+02 -3.97740862e+02 5.09243025e+02 | 8.33961830e+02 -3.97740862e+02 5.09243025e+02 11 -3.29955312e+02 8.11500860e+02 4.14235325e+02 | -3.29955312e+02 8.11500860e+02 4.14235325e+02 12 -7.47760805e+02 -6.30795383e+02 -3.98655524e+02 | -7.47760805e+02 -6.30795383e+02 -3.98655524e+02 13 2.43754287e+02 2.17035385e+02 -5.24822826e+02 | 2.43754287e+02 2.17035385e+02 -5.24822826e+02 14 8.33961830e+02 -3.97740862e+02 5.09243025e+02 | 8.33961830e+02 -3.97740862e+02 5.09243025e+02 15 -3.29955312e+02 8.11500860e+02 4.14235325e+02 | -3.29955312e+02 8.11500860e+02 4.14235325e+02 16 -7.47760805e+02 -6.30795383e+02 -3.98655524e+02 | -7.47760805e+02 -6.30795383e+02 -3.98655524e+02 17 2.43754287e+02 2.17035385e+02 -5.24822826e+02 | 2.43754287e+02 2.17035385e+02 -5.24822826e+02 18 8.33961830e+02 -3.97740862e+02 5.09243025e+02 | 8.33961830e+02 -3.97740862e+02 5.09243025e+02 19 -3.29955312e+02 8.11500860e+02 4.14235325e+02 | -3.29955312e+02 8.11500860e+02 4.14235325e+02 20 -7.47760805e+02 -6.30795383e+02 -3.98655524e+02 | -7.47760805e+02 -6.30795383e+02 -3.98655524e+02 21 2.43754287e+02 2.17035385e+02 -5.24822826e+02 | 2.43754287e+02 2.17035385e+02 -5.24822826e+02 22 8.33961830e+02 -3.97740862e+02 5.09243025e+02 | 8.33961830e+02 -3.97740862e+02 5.09243025e+02 23 -3.29955312e+02 8.11500860e+02 4.14235325e+02 | -3.29955312e+02 8.11500860e+02 4.14235325e+02 24 -7.47760805e+02 -6.30795383e+02 -3.98655524e+02 | -7.47760805e+02 -6.30795383e+02 -3.98655524e+02 25 2.43754287e+02 2.17035385e+02 -5.24822826e+02 | 2.43754287e+02 2.17035385e+02 -5.24822826e+02 26 8.33961830e+02 -3.97740862e+02 5.09243025e+02 | 8.33961830e+02 -3.97740862e+02 5.09243025e+02 27 -3.29955312e+02 8.11500860e+02 4.14235325e+02 | -3.29955312e+02 8.11500860e+02 4.14235325e+02 28 -7.47760805e+02 -6.30795383e+02 -3.98655524e+02 | -7.47760805e+02 -6.30795383e+02 -3.98655524e+02 29 2.43754287e+02 2.17035385e+02 -5.24822826e+02 | 2.43754287e+02 2.17035385e+02 -5.24822826e+02 30 8.33961830e+02 -3.97740862e+02 5.09243025e+02 | 8.33961830e+02 -3.97740862e+02 5.09243025e+02 31 -3.29955312e+02 8.11500860e+02 4.14235325e+02 | -3.29955312e+02 8.11500860e+02 4.14235325e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = -18.0410022173 2^p V(r_1,...,r_N) = -18.0410022173 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 -4.68982451e+00 -4.59116810e+00 -8.92022541e+00 | -4.68982451e+00 -4.59116810e+00 -8.92022541e+00 1 7.98888520e+00 -1.61095232e+00 -1.46281049e+01 | 7.98888520e+00 -1.61095232e+00 -1.46281049e+01 2 -1.40025318e+00 1.32813324e+01 1.40255983e+01 | -1.40025318e+00 1.32813324e+01 1.40255983e+01 3 -1.89880751e+00 -7.07921195e+00 9.52273202e+00 | -1.89880751e+00 -7.07921195e+00 9.52273202e+00 4 -4.68982451e+00 -4.59116810e+00 -8.92022541e+00 | -4.68982451e+00 -4.59116810e+00 -8.92022541e+00 5 7.98888520e+00 -1.61095232e+00 -1.46281049e+01 | 7.98888520e+00 -1.61095232e+00 -1.46281049e+01 6 -1.40025318e+00 1.32813324e+01 1.40255983e+01 | -1.40025318e+00 1.32813324e+01 1.40255983e+01 7 -1.89880751e+00 -7.07921195e+00 9.52273202e+00 | -1.89880751e+00 -7.07921195e+00 9.52273202e+00 8 -4.68982451e+00 -4.59116810e+00 -8.92022541e+00 | -4.68982451e+00 -4.59116810e+00 -8.92022541e+00 9 7.98888520e+00 -1.61095232e+00 -1.46281049e+01 | 7.98888520e+00 -1.61095232e+00 -1.46281049e+01 10 -1.40025318e+00 1.32813324e+01 1.40255983e+01 | -1.40025318e+00 1.32813324e+01 1.40255983e+01 11 -1.89880751e+00 -7.07921195e+00 9.52273202e+00 | -1.89880751e+00 -7.07921195e+00 9.52273202e+00 12 -4.68982451e+00 -4.59116810e+00 -8.92022541e+00 | -4.68982451e+00 -4.59116810e+00 -8.92022541e+00 13 7.98888520e+00 -1.61095232e+00 -1.46281049e+01 | 7.98888520e+00 -1.61095232e+00 -1.46281049e+01 14 -1.40025318e+00 1.32813324e+01 1.40255983e+01 | -1.40025318e+00 1.32813324e+01 1.40255983e+01 15 -1.89880751e+00 -7.07921195e+00 9.52273202e+00 | -1.89880751e+00 -7.07921195e+00 9.52273202e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 80.1259641966 2^p V(r_1,...,r_N) = 80.1259641966 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 -2.30061270e+01 -4.18584378e+01 -1.00119466e+01 | -2.30061270e+01 -4.18584378e+01 -1.00119466e+01 1 1.98147919e+01 4.60059451e+01 2.20431425e+01 | 1.98147919e+01 4.60059451e+01 2.20431425e+01 2 1.70362774e+01 -3.78057783e+01 -3.20740788e+01 | 1.70362774e+01 -3.78057783e+01 -3.20740788e+01 3 -1.38449423e+01 3.36582710e+01 2.00428830e+01 | -1.38449423e+01 3.36582710e+01 2.00428830e+01 4 -2.30061270e+01 -4.18584378e+01 -1.00119466e+01 | -2.30061270e+01 -4.18584378e+01 -1.00119466e+01 5 1.98147919e+01 4.60059451e+01 2.20431425e+01 | 1.98147919e+01 4.60059451e+01 2.20431425e+01 6 1.70362774e+01 -3.78057783e+01 -3.20740788e+01 | 1.70362774e+01 -3.78057783e+01 -3.20740788e+01 7 -1.38449423e+01 3.36582710e+01 2.00428830e+01 | -1.38449423e+01 3.36582710e+01 2.00428830e+01 8 -2.30061270e+01 -4.18584378e+01 -1.00119466e+01 | -2.30061270e+01 -4.18584378e+01 -1.00119466e+01 9 1.98147919e+01 4.60059451e+01 2.20431425e+01 | 1.98147919e+01 4.60059451e+01 2.20431425e+01 10 1.70362774e+01 -3.78057783e+01 -3.20740788e+01 | 1.70362774e+01 -3.78057783e+01 -3.20740788e+01 11 -1.38449423e+01 3.36582710e+01 2.00428830e+01 | -1.38449423e+01 3.36582710e+01 2.00428830e+01 12 -2.30061270e+01 -4.18584378e+01 -1.00119466e+01 | -2.30061270e+01 -4.18584378e+01 -1.00119466e+01 13 1.98147919e+01 4.60059451e+01 2.20431425e+01 | 1.98147919e+01 4.60059451e+01 2.20431425e+01 14 1.70362774e+01 -3.78057783e+01 -3.20740788e+01 | 1.70362774e+01 -3.78057783e+01 -3.20740788e+01 15 -1.38449423e+01 3.36582710e+01 2.00428830e+01 | -1.38449423e+01 3.36582710e+01 2.00428830e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.8498289252 2^p V(r_1,...,r_N) = -18.8498289252 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 -3.78950762e-01 -6.60459423e+00 -5.25408233e+00 | -3.78950762e-01 -6.60459423e+00 -5.25408233e+00 1 6.31332962e-01 5.84742793e+00 -8.55998107e+00 | 6.31332962e-01 5.84742793e+00 -8.55998107e+00 2 -3.64864520e-02 -2.78183003e+00 5.25325994e+00 | -3.64864520e-02 -2.78183003e+00 5.25325994e+00 3 -2.15895749e-01 3.53899633e+00 8.56080346e+00 | -2.15895749e-01 3.53899633e+00 8.56080346e+00 4 -3.78950762e-01 -6.60459423e+00 -5.25408233e+00 | -3.78950762e-01 -6.60459423e+00 -5.25408233e+00 5 6.31332962e-01 5.84742793e+00 -8.55998107e+00 | 6.31332962e-01 5.84742793e+00 -8.55998107e+00 6 -3.64864520e-02 -2.78183003e+00 5.25325994e+00 | -3.64864520e-02 -2.78183003e+00 5.25325994e+00 7 -2.15895749e-01 3.53899633e+00 8.56080346e+00 | -2.15895749e-01 3.53899633e+00 8.56080346e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -28.9549093525 2^p V(r_1,...,r_N) = -28.9549093525 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 -1.04945746e+01 8.89176741e+00 1.33464491e+01 | -1.04945746e+01 8.89176741e+00 1.33464491e+01 1 7.25334476e+00 -3.58404841e+00 1.92436875e+00 | 7.25334476e+00 -3.58404841e+00 1.92436875e+00 2 1.06346660e+01 2.71715025e+00 -5.83831752e+00 | 1.06346660e+01 2.71715025e+00 -5.83831752e+00 3 -7.39343622e+00 -8.02486925e+00 -9.43250032e+00 | -7.39343622e+00 -8.02486925e+00 -9.43250032e+00 4 -1.04945746e+01 8.89176741e+00 1.33464491e+01 | -1.04945746e+01 8.89176741e+00 1.33464491e+01 5 7.25334476e+00 -3.58404841e+00 1.92436875e+00 | 7.25334476e+00 -3.58404841e+00 1.92436875e+00 6 1.06346660e+01 2.71715025e+00 -5.83831752e+00 | 1.06346660e+01 2.71715025e+00 -5.83831752e+00 7 -7.39343622e+00 -8.02486925e+00 -9.43250032e+00 | -7.39343622e+00 -8.02486925e+00 -9.43250032e+00 8 -1.04945746e+01 8.89176741e+00 1.33464491e+01 | -1.04945746e+01 8.89176741e+00 1.33464491e+01 9 7.25334476e+00 -3.58404841e+00 1.92436875e+00 | 7.25334476e+00 -3.58404841e+00 1.92436875e+00 10 1.06346660e+01 2.71715025e+00 -5.83831752e+00 | 1.06346660e+01 2.71715025e+00 -5.83831752e+00 11 -7.39343622e+00 -8.02486925e+00 -9.43250032e+00 | -7.39343622e+00 -8.02486925e+00 -9.43250032e+00 12 -1.04945746e+01 8.89176741e+00 1.33464491e+01 | -1.04945746e+01 8.89176741e+00 1.33464491e+01 13 7.25334476e+00 -3.58404841e+00 1.92436875e+00 | 7.25334476e+00 -3.58404841e+00 1.92436875e+00 14 1.06346660e+01 2.71715025e+00 -5.83831752e+00 | 1.06346660e+01 2.71715025e+00 -5.83831752e+00 15 -7.39343622e+00 -8.02486925e+00 -9.43250032e+00 | -7.39343622e+00 -8.02486925e+00 -9.43250032e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.58617139143 2^p V(r_1,...,r_N) = -5.58617139143 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.27968790e+00 -9.86809501e-02 -3.93276238e+00 | -5.27968790e+00 -9.86809501e-02 -3.93276238e+00 1 4.16630557e+00 1.34532819e+00 -1.42848247e+00 | 4.16630557e+00 1.34532819e+00 -1.42848247e+00 2 2.33685231e+01 1.26061395e+01 4.64734931e+00 | 2.33685231e+01 1.26061395e+01 4.64734931e+00 3 -2.22551408e+01 -1.38527868e+01 7.13895544e-01 | -2.22551408e+01 -1.38527868e+01 7.13895544e-01 4 -5.27968790e+00 -9.86809501e-02 -3.93276238e+00 | -5.27968790e+00 -9.86809501e-02 -3.93276238e+00 5 4.16630557e+00 1.34532819e+00 -1.42848247e+00 | 4.16630557e+00 1.34532819e+00 -1.42848247e+00 6 2.33685231e+01 1.26061395e+01 4.64734931e+00 | 2.33685231e+01 1.26061395e+01 4.64734931e+00 7 -2.22551408e+01 -1.38527868e+01 7.13895544e-01 | -2.22551408e+01 -1.38527868e+01 7.13895544e-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)) = -14.4313330268 2^p V(r_1,...,r_N) = -14.4313330268 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 -4.06845210e+00 -1.02462529e+01 6.02304666e+00 | -4.06845210e+00 -1.02462529e+01 6.02304666e+00 1 6.55111607e+00 1.26996490e+01 9.64227326e+00 | 6.55111607e+00 1.26996490e+01 9.64227326e+00 2 3.89545771e+00 -1.11682238e+01 -7.19304013e+00 | 3.89545771e+00 -1.11682238e+01 -7.19304013e+00 3 -6.37812168e+00 8.71482770e+00 -8.47227980e+00 | -6.37812168e+00 8.71482770e+00 -8.47227980e+00 4 -4.06845210e+00 -1.02462529e+01 6.02304666e+00 | -4.06845210e+00 -1.02462529e+01 6.02304666e+00 5 6.55111607e+00 1.26996490e+01 9.64227326e+00 | 6.55111607e+00 1.26996490e+01 9.64227326e+00 6 3.89545771e+00 -1.11682238e+01 -7.19304013e+00 | 3.89545771e+00 -1.11682238e+01 -7.19304013e+00 7 -6.37812168e+00 8.71482770e+00 -8.47227980e+00 | -6.37812168e+00 8.71482770e+00 -8.47227980e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-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)) = 5140.43598644 2^p V(r_1,...,r_N) = 5140.43598644 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 -1.35785171e+02 -6.66987766e+02 -5.68934518e+02 | -1.35785171e+02 -6.66987766e+02 -5.68934518e+02 1 1.48084227e+02 5.87441469e+02 -5.65892545e+02 | 1.48084227e+02 5.87441469e+02 -5.65892545e+02 2 5.56271393e+02 -4.53472477e+02 6.22637632e+02 | 5.56271393e+02 -4.53472477e+02 6.22637632e+02 3 -5.68570448e+02 5.33018775e+02 5.12189432e+02 | -5.68570448e+02 5.33018775e+02 5.12189432e+02 4 -1.35785171e+02 -6.66987766e+02 -5.68934518e+02 | -1.35785171e+02 -6.66987766e+02 -5.68934518e+02 5 1.48084227e+02 5.87441469e+02 -5.65892545e+02 | 1.48084227e+02 5.87441469e+02 -5.65892545e+02 6 5.56271393e+02 -4.53472477e+02 6.22637632e+02 | 5.56271393e+02 -4.53472477e+02 6.22637632e+02 7 -5.68570448e+02 5.33018775e+02 5.12189432e+02 | -5.68570448e+02 5.33018775e+02 5.12189432e+02 8 -1.35785171e+02 -6.66987766e+02 -5.68934518e+02 | -1.35785171e+02 -6.66987766e+02 -5.68934518e+02 9 1.48084227e+02 5.87441469e+02 -5.65892545e+02 | 1.48084227e+02 5.87441469e+02 -5.65892545e+02 10 5.56271393e+02 -4.53472477e+02 6.22637632e+02 | 5.56271393e+02 -4.53472477e+02 6.22637632e+02 11 -5.68570448e+02 5.33018775e+02 5.12189432e+02 | -5.68570448e+02 5.33018775e+02 5.12189432e+02 12 -1.35785171e+02 -6.66987766e+02 -5.68934518e+02 | -1.35785171e+02 -6.66987766e+02 -5.68934518e+02 13 1.48084227e+02 5.87441469e+02 -5.65892545e+02 | 1.48084227e+02 5.87441469e+02 -5.65892545e+02 14 5.56271393e+02 -4.53472477e+02 6.22637632e+02 | 5.56271393e+02 -4.53472477e+02 6.22637632e+02 15 -5.68570448e+02 5.33018775e+02 5.12189432e+02 | -5.68570448e+02 5.33018775e+02 5.12189432e+02 16 -1.35785171e+02 -6.66987766e+02 -5.68934518e+02 | -1.35785171e+02 -6.66987766e+02 -5.68934518e+02 17 1.48084227e+02 5.87441469e+02 -5.65892545e+02 | 1.48084227e+02 5.87441469e+02 -5.65892545e+02 18 5.56271393e+02 -4.53472477e+02 6.22637632e+02 | 5.56271393e+02 -4.53472477e+02 6.22637632e+02 19 -5.68570448e+02 5.33018775e+02 5.12189432e+02 | -5.68570448e+02 5.33018775e+02 5.12189432e+02 20 -1.35785171e+02 -6.66987766e+02 -5.68934518e+02 | -1.35785171e+02 -6.66987766e+02 -5.68934518e+02 21 1.48084227e+02 5.87441469e+02 -5.65892545e+02 | 1.48084227e+02 5.87441469e+02 -5.65892545e+02 22 5.56271393e+02 -4.53472477e+02 6.22637632e+02 | 5.56271393e+02 -4.53472477e+02 6.22637632e+02 23 -5.68570448e+02 5.33018775e+02 5.12189432e+02 | -5.68570448e+02 5.33018775e+02 5.12189432e+02 24 -1.35785171e+02 -6.66987766e+02 -5.68934518e+02 | -1.35785171e+02 -6.66987766e+02 -5.68934518e+02 25 1.48084227e+02 5.87441469e+02 -5.65892545e+02 | 1.48084227e+02 5.87441469e+02 -5.65892545e+02 26 5.56271393e+02 -4.53472477e+02 6.22637632e+02 | 5.56271393e+02 -4.53472477e+02 6.22637632e+02 27 -5.68570448e+02 5.33018775e+02 5.12189432e+02 | -5.68570448e+02 5.33018775e+02 5.12189432e+02 28 -1.35785171e+02 -6.66987766e+02 -5.68934518e+02 | -1.35785171e+02 -6.66987766e+02 -5.68934518e+02 29 1.48084227e+02 5.87441469e+02 -5.65892545e+02 | 1.48084227e+02 5.87441469e+02 -5.65892545e+02 30 5.56271393e+02 -4.53472477e+02 6.22637632e+02 | 5.56271393e+02 -4.53472477e+02 6.22637632e+02 31 -5.68570448e+02 5.33018775e+02 5.12189432e+02 | -5.68570448e+02 5.33018775e+02 5.12189432e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-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)) = 114.220939761 2^p V(r_1,...,r_N) = 114.220939761 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 -2.83366226e+01 3.63198724e+01 -2.42310926e+01 | -2.83366226e+01 3.63198724e+01 -2.42310926e+01 1 4.61579825e+01 -2.36960441e+01 -3.28389141e+01 | 4.61579825e+01 -2.36960441e+01 -3.28389141e+01 2 -1.73567291e+01 -3.21692883e+01 2.41642885e+01 | -1.73567291e+01 -3.21692883e+01 2.41642885e+01 3 -4.64630788e-01 1.95454600e+01 3.29057181e+01 | -4.64630788e-01 1.95454600e+01 3.29057181e+01 4 -2.83366226e+01 3.63198724e+01 -2.42310926e+01 | -2.83366226e+01 3.63198724e+01 -2.42310926e+01 5 4.61579825e+01 -2.36960441e+01 -3.28389141e+01 | 4.61579825e+01 -2.36960441e+01 -3.28389141e+01 6 -1.73567291e+01 -3.21692883e+01 2.41642885e+01 | -1.73567291e+01 -3.21692883e+01 2.41642885e+01 7 -4.64630788e-01 1.95454600e+01 3.29057181e+01 | -4.64630788e-01 1.95454600e+01 3.29057181e+01 8 -2.83366226e+01 3.63198724e+01 -2.42310926e+01 | -2.83366226e+01 3.63198724e+01 -2.42310926e+01 9 4.61579825e+01 -2.36960441e+01 -3.28389141e+01 | 4.61579825e+01 -2.36960441e+01 -3.28389141e+01 10 -1.73567291e+01 -3.21692883e+01 2.41642885e+01 | -1.73567291e+01 -3.21692883e+01 2.41642885e+01 11 -4.64630788e-01 1.95454600e+01 3.29057181e+01 | -4.64630788e-01 1.95454600e+01 3.29057181e+01 12 -2.83366226e+01 3.63198724e+01 -2.42310926e+01 | -2.83366226e+01 3.63198724e+01 -2.42310926e+01 13 4.61579825e+01 -2.36960441e+01 -3.28389141e+01 | 4.61579825e+01 -2.36960441e+01 -3.28389141e+01 14 -1.73567291e+01 -3.21692883e+01 2.41642885e+01 | -1.73567291e+01 -3.21692883e+01 2.41642885e+01 15 -4.64630788e-01 1.95454600e+01 3.29057181e+01 | -4.64630788e-01 1.95454600e+01 3.29057181e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-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)) = 302.189106759 2^p V(r_1,...,r_N) = 302.189106759 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 3.35887643e+01 -8.91760059e+01 -4.25947601e+01 | 3.35887643e+01 -8.91760059e+01 -4.25947601e+01 1 -2.38798021e+01 7.93661250e+01 -2.67930007e+01 | -2.38798021e+01 7.93661250e+01 -2.67930007e+01 2 -4.27978375e+01 -8.07242061e+01 2.46716362e+01 | -4.27978375e+01 -8.07242061e+01 2.46716362e+01 3 3.30888753e+01 9.05340870e+01 4.47161246e+01 | 3.30888753e+01 9.05340870e+01 4.47161246e+01 4 3.35887643e+01 -8.91760059e+01 -4.25947601e+01 | 3.35887643e+01 -8.91760059e+01 -4.25947601e+01 5 -2.38798021e+01 7.93661250e+01 -2.67930007e+01 | -2.38798021e+01 7.93661250e+01 -2.67930007e+01 6 -4.27978375e+01 -8.07242061e+01 2.46716362e+01 | -4.27978375e+01 -8.07242061e+01 2.46716362e+01 7 3.30888753e+01 9.05340870e+01 4.47161246e+01 | 3.30888753e+01 9.05340870e+01 4.47161246e+01 8 3.35887643e+01 -8.91760059e+01 -4.25947601e+01 | 3.35887643e+01 -8.91760059e+01 -4.25947601e+01 9 -2.38798021e+01 7.93661250e+01 -2.67930007e+01 | -2.38798021e+01 7.93661250e+01 -2.67930007e+01 10 -4.27978375e+01 -8.07242061e+01 2.46716362e+01 | -4.27978375e+01 -8.07242061e+01 2.46716362e+01 11 3.30888753e+01 9.05340870e+01 4.47161246e+01 | 3.30888753e+01 9.05340870e+01 4.47161246e+01 12 3.35887643e+01 -8.91760059e+01 -4.25947601e+01 | 3.35887643e+01 -8.91760059e+01 -4.25947601e+01 13 -2.38798021e+01 7.93661250e+01 -2.67930007e+01 | -2.38798021e+01 7.93661250e+01 -2.67930007e+01 14 -4.27978375e+01 -8.07242061e+01 2.46716362e+01 | -4.27978375e+01 -8.07242061e+01 2.46716362e+01 15 3.30888753e+01 9.05340870e+01 4.47161246e+01 | 3.30888753e+01 9.05340870e+01 4.47161246e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-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)) = 96.200549886 2^p V(r_1,...,r_N) = 96.200549886 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 -1.79372395e+00 -9.77028249e+01 -8.33804501e+01 | -1.79372395e+00 -9.77028249e+01 -8.33804501e+01 1 -1.97169060e+01 3.26822404e+01 -3.71605114e+01 | -1.97169060e+01 3.26822404e+01 -3.71605114e+01 2 3.57155037e+01 -4.10636085e+01 4.34994723e+01 | 3.57155037e+01 -4.10636085e+01 4.34994723e+01 3 -1.42048738e+01 1.06084193e+02 7.70414892e+01 | -1.42048738e+01 1.06084193e+02 7.70414892e+01 4 -1.79372395e+00 -9.77028249e+01 -8.33804501e+01 | -1.79372395e+00 -9.77028249e+01 -8.33804501e+01 5 -1.97169060e+01 3.26822404e+01 -3.71605114e+01 | -1.97169060e+01 3.26822404e+01 -3.71605114e+01 6 3.57155037e+01 -4.10636085e+01 4.34994723e+01 | 3.57155037e+01 -4.10636085e+01 4.34994723e+01 7 -1.42048738e+01 1.06084193e+02 7.70414892e+01 | -1.42048738e+01 1.06084193e+02 7.70414892e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-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)) = 145.288695433 2^p V(r_1,...,r_N) = 145.288695433 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 -4.92380954e+01 -2.43524247e+00 -4.02101183e+01 | -4.92380954e+01 -2.43524247e+00 -4.02101183e+01 1 4.80988193e+01 3.57952795e+01 -3.98423918e+01 | 4.80988193e+01 3.57952795e+01 -3.98423918e+01 2 3.90896398e+01 -2.26013097e+01 3.64243213e+01 | 3.90896398e+01 -2.26013097e+01 3.64243213e+01 3 -3.79503636e+01 -1.07587274e+01 4.36281888e+01 | -3.79503636e+01 -1.07587274e+01 4.36281888e+01 4 -4.92380954e+01 -2.43524247e+00 -4.02101183e+01 | -4.92380954e+01 -2.43524247e+00 -4.02101183e+01 5 4.80988193e+01 3.57952795e+01 -3.98423918e+01 | 4.80988193e+01 3.57952795e+01 -3.98423918e+01 6 3.90896398e+01 -2.26013097e+01 3.64243213e+01 | 3.90896398e+01 -2.26013097e+01 3.64243213e+01 7 -3.79503636e+01 -1.07587274e+01 4.36281888e+01 | -3.79503636e+01 -1.07587274e+01 4.36281888e+01 8 -4.92380954e+01 -2.43524247e+00 -4.02101183e+01 | -4.92380954e+01 -2.43524247e+00 -4.02101183e+01 9 4.80988193e+01 3.57952795e+01 -3.98423918e+01 | 4.80988193e+01 3.57952795e+01 -3.98423918e+01 10 3.90896398e+01 -2.26013097e+01 3.64243213e+01 | 3.90896398e+01 -2.26013097e+01 3.64243213e+01 11 -3.79503636e+01 -1.07587274e+01 4.36281888e+01 | -3.79503636e+01 -1.07587274e+01 4.36281888e+01 12 -4.92380954e+01 -2.43524247e+00 -4.02101183e+01 | -4.92380954e+01 -2.43524247e+00 -4.02101183e+01 13 4.80988193e+01 3.57952795e+01 -3.98423918e+01 | 4.80988193e+01 3.57952795e+01 -3.98423918e+01 14 3.90896398e+01 -2.26013097e+01 3.64243213e+01 | 3.90896398e+01 -2.26013097e+01 3.64243213e+01 15 -3.79503636e+01 -1.07587274e+01 4.36281888e+01 | -3.79503636e+01 -1.07587274e+01 4.36281888e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-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)) = 72.2026437223 2^p V(r_1,...,r_N) = 72.2026437223 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 -4.88393938e+01 3.16686701e+01 -7.34483287e+01 | -4.88393938e+01 3.16686701e+01 -7.34483287e+01 1 2.45286275e+01 -4.05384059e+00 -3.99685208e+01 | 2.45286275e+01 -4.05384059e+00 -3.99685208e+01 2 5.82922550e+01 2.00085825e+01 6.12352221e+01 | 5.82922550e+01 2.00085825e+01 6.12352221e+01 3 -3.39814886e+01 -4.76234120e+01 5.21816274e+01 | -3.39814886e+01 -4.76234120e+01 5.21816274e+01 4 -4.88393938e+01 3.16686701e+01 -7.34483287e+01 | -4.88393938e+01 3.16686701e+01 -7.34483287e+01 5 2.45286275e+01 -4.05384059e+00 -3.99685208e+01 | 2.45286275e+01 -4.05384059e+00 -3.99685208e+01 6 5.82922550e+01 2.00085825e+01 6.12352221e+01 | 5.82922550e+01 2.00085825e+01 6.12352221e+01 7 -3.39814886e+01 -4.76234120e+01 5.21816274e+01 | -3.39814886e+01 -4.76234120e+01 5.21816274e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-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)) = 82.5769141786 2^p V(r_1,...,r_N) = 82.5769141786 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 -6.62891336e+01 -4.50314490e+01 4.88595386e+00 | -6.62891336e+01 -4.50314490e+01 4.88595386e+00 1 4.17809223e+01 4.16719920e+01 -2.65035506e+00 | 4.17809223e+01 4.16719920e+01 -2.65035506e+00 2 6.70077475e+01 -4.84030197e+01 4.74615670e+00 | 6.70077475e+01 -4.84030197e+01 4.74615670e+00 3 -4.24995362e+01 5.17624768e+01 -6.98175551e+00 | -4.24995362e+01 5.17624768e+01 -6.98175551e+00 4 -6.62891336e+01 -4.50314490e+01 4.88595386e+00 | -6.62891336e+01 -4.50314490e+01 4.88595386e+00 5 4.17809223e+01 4.16719920e+01 -2.65035506e+00 | 4.17809223e+01 4.16719920e+01 -2.65035506e+00 6 6.70077475e+01 -4.84030197e+01 4.74615670e+00 | 6.70077475e+01 -4.84030197e+01 4.74615670e+00 7 -4.24995362e+01 5.17624768e+01 -6.98175551e+00 | -4.24995362e+01 5.17624768e+01 -6.98175551e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTT (Configuration in file "config-Pt-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)) = 20168.576298 2^p V(r_1,...,r_N) = 20168.576298 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.23371537e+02 -3.11431703e+03 -1.65876032e+03 | -5.23371537e+02 -3.11431703e+03 -1.65876032e+03 1 1.44239549e+03 2.36682958e+03 -1.23406349e+03 | 1.44239549e+03 2.36682958e+03 -1.23406349e+03 2 1.81740102e+03 -1.31147250e+03 1.62567182e+03 | 1.81740102e+03 -1.31147250e+03 1.62567182e+03 3 -2.73642498e+03 2.05895995e+03 1.26715198e+03 | -2.73642498e+03 2.05895995e+03 1.26715198e+03 4 -5.23371537e+02 -3.11431703e+03 -1.65876032e+03 | -5.23371537e+02 -3.11431703e+03 -1.65876032e+03 5 1.44239549e+03 2.36682958e+03 -1.23406349e+03 | 1.44239549e+03 2.36682958e+03 -1.23406349e+03 6 1.81740102e+03 -1.31147250e+03 1.62567182e+03 | 1.81740102e+03 -1.31147250e+03 1.62567182e+03 7 -2.73642498e+03 2.05895995e+03 1.26715198e+03 | -2.73642498e+03 2.05895995e+03 1.26715198e+03 8 -5.23371537e+02 -3.11431703e+03 -1.65876032e+03 | -5.23371537e+02 -3.11431703e+03 -1.65876032e+03 9 1.44239549e+03 2.36682958e+03 -1.23406349e+03 | 1.44239549e+03 2.36682958e+03 -1.23406349e+03 10 1.81740102e+03 -1.31147250e+03 1.62567182e+03 | 1.81740102e+03 -1.31147250e+03 1.62567182e+03 11 -2.73642498e+03 2.05895995e+03 1.26715198e+03 | -2.73642498e+03 2.05895995e+03 1.26715198e+03 12 -5.23371537e+02 -3.11431703e+03 -1.65876032e+03 | -5.23371537e+02 -3.11431703e+03 -1.65876032e+03 13 1.44239549e+03 2.36682958e+03 -1.23406349e+03 | 1.44239549e+03 2.36682958e+03 -1.23406349e+03 14 1.81740102e+03 -1.31147250e+03 1.62567182e+03 | 1.81740102e+03 -1.31147250e+03 1.62567182e+03 15 -2.73642498e+03 2.05895995e+03 1.26715198e+03 | -2.73642498e+03 2.05895995e+03 1.26715198e+03 16 -5.23371537e+02 -3.11431703e+03 -1.65876032e+03 | -5.23371537e+02 -3.11431703e+03 -1.65876032e+03 17 1.44239549e+03 2.36682958e+03 -1.23406349e+03 | 1.44239549e+03 2.36682958e+03 -1.23406349e+03 18 1.81740102e+03 -1.31147250e+03 1.62567182e+03 | 1.81740102e+03 -1.31147250e+03 1.62567182e+03 19 -2.73642498e+03 2.05895995e+03 1.26715198e+03 | -2.73642498e+03 2.05895995e+03 1.26715198e+03 20 -5.23371537e+02 -3.11431703e+03 -1.65876032e+03 | -5.23371537e+02 -3.11431703e+03 -1.65876032e+03 21 1.44239549e+03 2.36682958e+03 -1.23406349e+03 | 1.44239549e+03 2.36682958e+03 -1.23406349e+03 22 1.81740102e+03 -1.31147250e+03 1.62567182e+03 | 1.81740102e+03 -1.31147250e+03 1.62567182e+03 23 -2.73642498e+03 2.05895995e+03 1.26715198e+03 | -2.73642498e+03 2.05895995e+03 1.26715198e+03 24 -5.23371537e+02 -3.11431703e+03 -1.65876032e+03 | -5.23371537e+02 -3.11431703e+03 -1.65876032e+03 25 1.44239549e+03 2.36682958e+03 -1.23406349e+03 | 1.44239549e+03 2.36682958e+03 -1.23406349e+03 26 1.81740102e+03 -1.31147250e+03 1.62567182e+03 | 1.81740102e+03 -1.31147250e+03 1.62567182e+03 27 -2.73642498e+03 2.05895995e+03 1.26715198e+03 | -2.73642498e+03 2.05895995e+03 1.26715198e+03 28 -5.23371537e+02 -3.11431703e+03 -1.65876032e+03 | -5.23371537e+02 -3.11431703e+03 -1.65876032e+03 29 1.44239549e+03 2.36682958e+03 -1.23406349e+03 | 1.44239549e+03 2.36682958e+03 -1.23406349e+03 30 1.81740102e+03 -1.31147250e+03 1.62567182e+03 | 1.81740102e+03 -1.31147250e+03 1.62567182e+03 31 -2.73642498e+03 2.05895995e+03 1.26715198e+03 | -2.73642498e+03 2.05895995e+03 1.26715198e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTF (Configuration in file "config-Pt-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)) = 299.888051562 2^p V(r_1,...,r_N) = 299.888051562 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 -1.33247805e+02 -1.39768003e+02 1.27199891e+01 | -1.33247805e+02 -1.39768003e+02 1.27199891e+01 1 1.29928199e+02 1.39872178e+02 -5.12870678e+01 | 1.29928199e+02 1.39872178e+02 -5.12870678e+01 2 9.01605015e+01 8.03491903e+01 4.40384136e+00 | 9.01605015e+01 8.03491903e+01 4.40384136e+00 3 -8.68408951e+01 -8.04533654e+01 3.41632373e+01 | -8.68408951e+01 -8.04533654e+01 3.41632373e+01 4 -1.33247805e+02 -1.39768003e+02 1.27199891e+01 | -1.33247805e+02 -1.39768003e+02 1.27199891e+01 5 1.29928199e+02 1.39872178e+02 -5.12870678e+01 | 1.29928199e+02 1.39872178e+02 -5.12870678e+01 6 9.01605015e+01 8.03491903e+01 4.40384136e+00 | 9.01605015e+01 8.03491903e+01 4.40384136e+00 7 -8.68408951e+01 -8.04533654e+01 3.41632373e+01 | -8.68408951e+01 -8.04533654e+01 3.41632373e+01 8 -1.33247805e+02 -1.39768003e+02 1.27199891e+01 | -1.33247805e+02 -1.39768003e+02 1.27199891e+01 9 1.29928199e+02 1.39872178e+02 -5.12870678e+01 | 1.29928199e+02 1.39872178e+02 -5.12870678e+01 10 9.01605015e+01 8.03491903e+01 4.40384136e+00 | 9.01605015e+01 8.03491903e+01 4.40384136e+00 11 -8.68408951e+01 -8.04533654e+01 3.41632373e+01 | -8.68408951e+01 -8.04533654e+01 3.41632373e+01 12 -1.33247805e+02 -1.39768003e+02 1.27199891e+01 | -1.33247805e+02 -1.39768003e+02 1.27199891e+01 13 1.29928199e+02 1.39872178e+02 -5.12870678e+01 | 1.29928199e+02 1.39872178e+02 -5.12870678e+01 14 9.01605015e+01 8.03491903e+01 4.40384136e+00 | 9.01605015e+01 8.03491903e+01 4.40384136e+00 15 -8.68408951e+01 -8.04533654e+01 3.41632373e+01 | -8.68408951e+01 -8.04533654e+01 3.41632373e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFT (Configuration in file "config-Pt-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)) = 658.262783168 2^p V(r_1,...,r_N) = 658.262783168 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 -7.31837129e+01 -1.12057592e+02 8.51232104e+01 | -7.31837129e+01 -1.12057592e+02 8.51232104e+01 1 7.49935344e+01 9.32853126e+01 8.32233733e+01 | 7.49935344e+01 9.32853126e+01 8.32233733e+01 2 2.19545856e+02 -2.75532564e+02 -1.06964952e+02 | 2.19545856e+02 -2.75532564e+02 -1.06964952e+02 3 -2.21355677e+02 2.94304843e+02 -6.13816317e+01 | -2.21355677e+02 2.94304843e+02 -6.13816317e+01 4 -7.31837129e+01 -1.12057592e+02 8.51232104e+01 | -7.31837129e+01 -1.12057592e+02 8.51232104e+01 5 7.49935344e+01 9.32853126e+01 8.32233733e+01 | 7.49935344e+01 9.32853126e+01 8.32233733e+01 6 2.19545856e+02 -2.75532564e+02 -1.06964952e+02 | 2.19545856e+02 -2.75532564e+02 -1.06964952e+02 7 -2.21355677e+02 2.94304843e+02 -6.13816317e+01 | -2.21355677e+02 2.94304843e+02 -6.13816317e+01 8 -7.31837129e+01 -1.12057592e+02 8.51232104e+01 | -7.31837129e+01 -1.12057592e+02 8.51232104e+01 9 7.49935344e+01 9.32853126e+01 8.32233733e+01 | 7.49935344e+01 9.32853126e+01 8.32233733e+01 10 2.19545856e+02 -2.75532564e+02 -1.06964952e+02 | 2.19545856e+02 -2.75532564e+02 -1.06964952e+02 11 -2.21355677e+02 2.94304843e+02 -6.13816317e+01 | -2.21355677e+02 2.94304843e+02 -6.13816317e+01 12 -7.31837129e+01 -1.12057592e+02 8.51232104e+01 | -7.31837129e+01 -1.12057592e+02 8.51232104e+01 13 7.49935344e+01 9.32853126e+01 8.32233733e+01 | 7.49935344e+01 9.32853126e+01 8.32233733e+01 14 2.19545856e+02 -2.75532564e+02 -1.06964952e+02 | 2.19545856e+02 -2.75532564e+02 -1.06964952e+02 15 -2.21355677e+02 2.94304843e+02 -6.13816317e+01 | -2.21355677e+02 2.94304843e+02 -6.13816317e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFF (Configuration in file "config-Pt-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)) = 169.484715801 2^p V(r_1,...,r_N) = 169.484715801 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 -6.92721571e+01 -1.52641139e+02 -9.82656587e+01 | -6.92721571e+01 -1.52641139e+02 -9.82656587e+01 1 6.77403092e+01 1.10886239e+02 -7.08864216e+01 | 6.77403092e+01 1.10886239e+02 -7.08864216e+01 2 -7.47829493e+00 -6.40781266e+01 5.13076215e+01 | -7.47829493e+00 -6.40781266e+01 5.13076215e+01 3 9.01014275e+00 1.05833026e+02 1.17844459e+02 | 9.01014275e+00 1.05833026e+02 1.17844459e+02 4 -6.92721571e+01 -1.52641139e+02 -9.82656587e+01 | -6.92721571e+01 -1.52641139e+02 -9.82656587e+01 5 6.77403092e+01 1.10886239e+02 -7.08864216e+01 | 6.77403092e+01 1.10886239e+02 -7.08864216e+01 6 -7.47829493e+00 -6.40781266e+01 5.13076215e+01 | -7.47829493e+00 -6.40781266e+01 5.13076215e+01 7 9.01014275e+00 1.05833026e+02 1.17844459e+02 | 9.01014275e+00 1.05833026e+02 1.17844459e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTT (Configuration in file "config-Pt-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)) = 222.300713983 2^p V(r_1,...,r_N) = 222.300713983 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 -6.68357203e+01 -5.92625523e+01 -8.48021923e+01 | -6.68357203e+01 -5.92625523e+01 -8.48021923e+01 1 4.27730830e+01 -2.09991897e+01 -5.81056917e+01 | 4.27730830e+01 -2.09991897e+01 -5.81056917e+01 2 6.42477285e+01 2.25020680e+01 8.18809246e+01 | 6.42477285e+01 2.25020680e+01 8.18809246e+01 3 -4.01850912e+01 5.77596740e+01 6.10269594e+01 | -4.01850912e+01 5.77596740e+01 6.10269594e+01 4 -6.68357203e+01 -5.92625523e+01 -8.48021923e+01 | -6.68357203e+01 -5.92625523e+01 -8.48021923e+01 5 4.27730830e+01 -2.09991897e+01 -5.81056917e+01 | 4.27730830e+01 -2.09991897e+01 -5.81056917e+01 6 6.42477285e+01 2.25020680e+01 8.18809246e+01 | 6.42477285e+01 2.25020680e+01 8.18809246e+01 7 -4.01850912e+01 5.77596740e+01 6.10269594e+01 | -4.01850912e+01 5.77596740e+01 6.10269594e+01 8 -6.68357203e+01 -5.92625523e+01 -8.48021923e+01 | -6.68357203e+01 -5.92625523e+01 -8.48021923e+01 9 4.27730830e+01 -2.09991897e+01 -5.81056917e+01 | 4.27730830e+01 -2.09991897e+01 -5.81056917e+01 10 6.42477285e+01 2.25020680e+01 8.18809246e+01 | 6.42477285e+01 2.25020680e+01 8.18809246e+01 11 -4.01850912e+01 5.77596740e+01 6.10269594e+01 | -4.01850912e+01 5.77596740e+01 6.10269594e+01 12 -6.68357203e+01 -5.92625523e+01 -8.48021923e+01 | -6.68357203e+01 -5.92625523e+01 -8.48021923e+01 13 4.27730830e+01 -2.09991897e+01 -5.81056917e+01 | 4.27730830e+01 -2.09991897e+01 -5.81056917e+01 14 6.42477285e+01 2.25020680e+01 8.18809246e+01 | 6.42477285e+01 2.25020680e+01 8.18809246e+01 15 -4.01850912e+01 5.77596740e+01 6.10269594e+01 | -4.01850912e+01 5.77596740e+01 6.10269594e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTF (Configuration in file "config-Pt-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)) = 291.688136349 2^p V(r_1,...,r_N) = 291.688136349 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 -1.91430028e+02 -2.19884386e+02 -1.82414881e+02 | -1.91430028e+02 -2.19884386e+02 -1.82414881e+02 1 2.67538107e+02 1.83549837e+02 -1.05648320e+02 | 2.67538107e+02 1.83549837e+02 -1.05648320e+02 2 5.39115240e+01 -7.57307022e+01 9.42694781e+01 | 5.39115240e+01 -7.57307022e+01 9.42694781e+01 3 -1.30019603e+02 1.12065251e+02 1.93793723e+02 | -1.30019603e+02 1.12065251e+02 1.93793723e+02 4 -1.91430028e+02 -2.19884386e+02 -1.82414881e+02 | -1.91430028e+02 -2.19884386e+02 -1.82414881e+02 5 2.67538107e+02 1.83549837e+02 -1.05648320e+02 | 2.67538107e+02 1.83549837e+02 -1.05648320e+02 6 5.39115240e+01 -7.57307022e+01 9.42694781e+01 | 5.39115240e+01 -7.57307022e+01 9.42694781e+01 7 -1.30019603e+02 1.12065251e+02 1.93793723e+02 | -1.30019603e+02 1.12065251e+02 1.93793723e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FFT (Configuration in file "config-Pt-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)) = 132.181427853 2^p V(r_1,...,r_N) = 132.181427853 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 -7.87403794e+01 -8.01172144e+01 -5.35356336e+01 | -7.87403794e+01 -8.01172144e+01 -5.35356336e+01 1 5.26564335e+01 8.84107878e+01 -5.60830734e+01 | 5.26564335e+01 8.84107878e+01 -5.60830734e+01 2 1.20003299e+02 -7.56241750e+01 7.73241064e+01 | 1.20003299e+02 -7.56241750e+01 7.73241064e+01 3 -9.39193528e+01 6.73306016e+01 3.22946006e+01 | -9.39193528e+01 6.73306016e+01 3.22946006e+01 4 -7.87403794e+01 -8.01172144e+01 -5.35356336e+01 | -7.87403794e+01 -8.01172144e+01 -5.35356336e+01 5 5.26564335e+01 8.84107878e+01 -5.60830734e+01 | 5.26564335e+01 8.84107878e+01 -5.60830734e+01 6 1.20003299e+02 -7.56241750e+01 7.73241064e+01 | 1.20003299e+02 -7.56241750e+01 7.73241064e+01 7 -9.39193528e+01 6.73306016e+01 3.22946006e+01 | -9.39193528e+01 6.73306016e+01 3.22946006e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = TTT (Configuration in file "config-AgAlAuCuNiPdPt-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)) = 2640.38881812 2^p V(r_1,...,r_N) = 2640.38881812 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 -1.38377976e+01 -3.20445907e+00 -4.95630435e+00 | -1.38377976e+01 -3.20445907e+00 -4.95630435e+00 1 -7.29989575e+01 1.73864258e+01 -4.33383583e+01 | -7.29989575e+01 1.73864258e+01 -4.33383583e+01 2 1.62254803e+00 2.52683083e+00 2.44587820e+01 | 1.62254803e+00 2.52683083e+00 2.44587820e+01 3 -5.54995278e+00 -5.20055084e+00 3.86978589e+00 | -5.54995278e+00 -5.20055084e+00 3.86978589e+00 4 -1.48194384e+01 -9.74558439e+01 1.26672970e+01 | -1.48194384e+01 -9.74558439e+01 1.26672970e+01 5 6.75919412e+01 5.94484195e+01 5.49366161e+01 | 6.75919412e+01 5.94484195e+01 5.49366161e+01 6 3.44261403e+00 4.51019803e+00 2.99241471e+00 | 3.44261403e+00 4.51019803e+00 2.99241471e+00 7 4.49140120e+01 1.71249925e+01 8.81634855e+01 | 4.49140120e+01 1.71249925e+01 8.81634855e+01 8 4.01448085e+01 -6.28421763e+01 -1.45479833e+01 | 4.01448085e+01 -6.28421763e+01 -1.45479833e+01 9 5.53264929e+01 -7.02270361e+00 -5.92451026e+01 | 5.53264929e+01 -7.02270361e+00 -5.92451026e+01 10 4.17936401e+00 -1.15719254e+01 -6.62960137e+00 | 4.17936401e+00 -1.15719254e+01 -6.62960137e+00 11 -4.71069203e+01 2.36639215e+01 4.85238125e+01 | -4.71069203e+01 2.36639215e+01 4.85238125e+01 12 1.25022676e+01 2.49354672e+01 -1.71333397e+01 | 1.25022676e+01 2.49354672e+01 -1.71333397e+01 13 -4.46892530e+01 4.67275436e+01 -9.54328770e+00 | -4.46892530e+01 4.67275436e+01 -9.54328770e+00 14 -1.58254766e+01 -2.53717022e+01 2.50281053e+01 | -1.58254766e+01 -2.53717022e+01 2.50281053e+01 15 4.80215421e+00 5.30928092e+01 -5.58473673e+01 | 4.80215421e+00 5.30928092e+01 -5.58473673e+01 16 1.02353137e+01 1.91342646e+01 -1.18703546e+01 | 1.02353137e+01 1.91342646e+01 -1.18703546e+01 17 -5.16792466e+01 4.28351023e+01 -2.15132470e+01 | -5.16792466e+01 4.28351023e+01 -2.15132470e+01 18 -1.22612668e+02 -1.35398535e+02 9.49057711e+00 | -1.22612668e+02 -1.35398535e+02 9.49057711e+00 19 -1.03094049e+00 -4.59640002e+00 -5.91057193e+00 | -1.03094049e+00 -4.59640002e+00 -5.91057193e+00 20 4.46365679e+01 -4.71941783e+01 -3.63707566e+01 | 4.46365679e+01 -4.71941783e+01 -3.63707566e+01 21 -3.47536564e+00 -1.32125936e+01 -2.59869790e+01 | -3.47536564e+00 -1.32125936e+01 -2.59869790e+01 22 1.76511062e+01 -4.36375821e+01 -4.35712046e+01 | 1.76511062e+01 -4.36375821e+01 -4.35712046e+01 23 9.20255919e+01 1.36530112e+02 6.70712075e+00 | 9.20255919e+01 1.36530112e+02 6.70712075e+00 24 1.88402071e+01 -2.47901958e+01 2.17957514e+00 | 1.88402071e+01 -2.47901958e+01 2.17957514e+00 25 -4.18505841e+00 1.83576898e+01 1.79488155e+00 | -4.18505841e+00 1.83576898e+01 1.79488155e+00 26 -1.33267850e+01 -1.51680021e+01 2.31744772e+00 | -1.33267850e+01 -1.51680021e+01 2.31744772e+00 27 5.47548202e+01 2.41739287e+01 3.11277502e+01 | 5.47548202e+01 2.41739287e+01 3.11277502e+01 28 -1.52528085e+01 -4.93137808e+01 5.45781443e+01 | -1.52528085e+01 -4.93137808e+01 5.45781443e+01 29 -5.08827394e+01 4.81246395e+01 -4.67871792e+01 | -5.08827394e+01 4.81246395e+01 -4.67871792e+01 30 -8.32152049e+00 -1.18954032e+01 2.51174194e+01 | -8.32152049e+00 -1.18954032e+01 2.51174194e+01 31 1.29251193e+01 1.93036875e+01 9.29842246e+00 | 1.29251193e+01 1.93036875e+01 9.29842246e+00 32 -1.38377976e+01 -3.20445907e+00 -4.95630435e+00 | -1.38377976e+01 -3.20445907e+00 -4.95630435e+00 33 -7.29989575e+01 1.73864258e+01 -4.33383583e+01 | -7.29989575e+01 1.73864258e+01 -4.33383583e+01 34 1.62254803e+00 2.52683083e+00 2.44587820e+01 | 1.62254803e+00 2.52683083e+00 2.44587820e+01 35 -5.54995278e+00 -5.20055084e+00 3.86978589e+00 | -5.54995278e+00 -5.20055084e+00 3.86978589e+00 36 -1.48194384e+01 -9.74558439e+01 1.26672970e+01 | -1.48194384e+01 -9.74558439e+01 1.26672970e+01 37 6.75919412e+01 5.94484195e+01 5.49366161e+01 | 6.75919412e+01 5.94484195e+01 5.49366161e+01 38 3.44261403e+00 4.51019803e+00 2.99241471e+00 | 3.44261403e+00 4.51019803e+00 2.99241471e+00 39 4.49140120e+01 1.71249925e+01 8.81634855e+01 | 4.49140120e+01 1.71249925e+01 8.81634855e+01 40 4.01448085e+01 -6.28421763e+01 -1.45479833e+01 | 4.01448085e+01 -6.28421763e+01 -1.45479833e+01 41 5.53264929e+01 -7.02270361e+00 -5.92451026e+01 | 5.53264929e+01 -7.02270361e+00 -5.92451026e+01 42 4.17936401e+00 -1.15719254e+01 -6.62960137e+00 | 4.17936401e+00 -1.15719254e+01 -6.62960137e+00 43 -4.71069203e+01 2.36639215e+01 4.85238125e+01 | -4.71069203e+01 2.36639215e+01 4.85238125e+01 44 1.25022676e+01 2.49354672e+01 -1.71333397e+01 | 1.25022676e+01 2.49354672e+01 -1.71333397e+01 45 -4.46892530e+01 4.67275436e+01 -9.54328770e+00 | -4.46892530e+01 4.67275436e+01 -9.54328770e+00 46 -1.58254766e+01 -2.53717022e+01 2.50281053e+01 | -1.58254766e+01 -2.53717022e+01 2.50281053e+01 47 4.80215421e+00 5.30928092e+01 -5.58473673e+01 | 4.80215421e+00 5.30928092e+01 -5.58473673e+01 48 1.02353137e+01 1.91342646e+01 -1.18703546e+01 | 1.02353137e+01 1.91342646e+01 -1.18703546e+01 49 -5.16792466e+01 4.28351023e+01 -2.15132470e+01 | -5.16792466e+01 4.28351023e+01 -2.15132470e+01 50 -1.22612668e+02 -1.35398535e+02 9.49057711e+00 | -1.22612668e+02 -1.35398535e+02 9.49057711e+00 51 -1.03094049e+00 -4.59640002e+00 -5.91057193e+00 | -1.03094049e+00 -4.59640002e+00 -5.91057193e+00 52 4.46365679e+01 -4.71941783e+01 -3.63707566e+01 | 4.46365679e+01 -4.71941783e+01 -3.63707566e+01 53 -3.47536564e+00 -1.32125936e+01 -2.59869790e+01 | -3.47536564e+00 -1.32125936e+01 -2.59869790e+01 54 1.76511062e+01 -4.36375821e+01 -4.35712046e+01 | 1.76511062e+01 -4.36375821e+01 -4.35712046e+01 55 9.20255919e+01 1.36530112e+02 6.70712075e+00 | 9.20255919e+01 1.36530112e+02 6.70712075e+00 56 1.88402071e+01 -2.47901958e+01 2.17957514e+00 | 1.88402071e+01 -2.47901958e+01 2.17957514e+00 57 -4.18505841e+00 1.83576898e+01 1.79488155e+00 | -4.18505841e+00 1.83576898e+01 1.79488155e+00 58 -1.33267850e+01 -1.51680021e+01 2.31744772e+00 | -1.33267850e+01 -1.51680021e+01 2.31744772e+00 59 5.47548202e+01 2.41739287e+01 3.11277502e+01 | 5.47548202e+01 2.41739287e+01 3.11277502e+01 60 -1.52528085e+01 -4.93137808e+01 5.45781443e+01 | -1.52528085e+01 -4.93137808e+01 5.45781443e+01 61 -5.08827394e+01 4.81246395e+01 -4.67871792e+01 | -5.08827394e+01 4.81246395e+01 -4.67871792e+01 62 -8.32152049e+00 -1.18954032e+01 2.51174194e+01 | -8.32152049e+00 -1.18954032e+01 2.51174194e+01 63 1.29251193e+01 1.93036875e+01 9.29842246e+00 | 1.29251193e+01 1.93036875e+01 9.29842246e+00 64 -1.38377976e+01 -3.20445907e+00 -4.95630435e+00 | -1.38377976e+01 -3.20445907e+00 -4.95630435e+00 65 -7.29989575e+01 1.73864258e+01 -4.33383583e+01 | -7.29989575e+01 1.73864258e+01 -4.33383583e+01 66 1.62254803e+00 2.52683083e+00 2.44587820e+01 | 1.62254803e+00 2.52683083e+00 2.44587820e+01 67 -5.54995278e+00 -5.20055084e+00 3.86978589e+00 | -5.54995278e+00 -5.20055084e+00 3.86978589e+00 68 -1.48194384e+01 -9.74558439e+01 1.26672970e+01 | -1.48194384e+01 -9.74558439e+01 1.26672970e+01 69 6.75919412e+01 5.94484195e+01 5.49366161e+01 | 6.75919412e+01 5.94484195e+01 5.49366161e+01 70 3.44261403e+00 4.51019803e+00 2.99241471e+00 | 3.44261403e+00 4.51019803e+00 2.99241471e+00 71 4.49140120e+01 1.71249925e+01 8.81634855e+01 | 4.49140120e+01 1.71249925e+01 8.81634855e+01 72 4.01448085e+01 -6.28421763e+01 -1.45479833e+01 | 4.01448085e+01 -6.28421763e+01 -1.45479833e+01 73 5.53264929e+01 -7.02270361e+00 -5.92451026e+01 | 5.53264929e+01 -7.02270361e+00 -5.92451026e+01 74 4.17936401e+00 -1.15719254e+01 -6.62960137e+00 | 4.17936401e+00 -1.15719254e+01 -6.62960137e+00 75 -4.71069203e+01 2.36639215e+01 4.85238125e+01 | -4.71069203e+01 2.36639215e+01 4.85238125e+01 76 1.25022676e+01 2.49354672e+01 -1.71333397e+01 | 1.25022676e+01 2.49354672e+01 -1.71333397e+01 77 -4.46892530e+01 4.67275436e+01 -9.54328770e+00 | -4.46892530e+01 4.67275436e+01 -9.54328770e+00 78 -1.58254766e+01 -2.53717022e+01 2.50281053e+01 | -1.58254766e+01 -2.53717022e+01 2.50281053e+01 79 4.80215421e+00 5.30928092e+01 -5.58473673e+01 | 4.80215421e+00 5.30928092e+01 -5.58473673e+01 80 1.02353137e+01 1.91342646e+01 -1.18703546e+01 | 1.02353137e+01 1.91342646e+01 -1.18703546e+01 81 -5.16792466e+01 4.28351023e+01 -2.15132470e+01 | -5.16792466e+01 4.28351023e+01 -2.15132470e+01 82 -1.22612668e+02 -1.35398535e+02 9.49057711e+00 | -1.22612668e+02 -1.35398535e+02 9.49057711e+00 83 -1.03094049e+00 -4.59640002e+00 -5.91057193e+00 | -1.03094049e+00 -4.59640002e+00 -5.91057193e+00 84 4.46365679e+01 -4.71941783e+01 -3.63707566e+01 | 4.46365679e+01 -4.71941783e+01 -3.63707566e+01 85 -3.47536564e+00 -1.32125936e+01 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2.52683083e+00 2.44587820e+01 | 1.62254803e+00 2.52683083e+00 2.44587820e+01 227 -5.54995278e+00 -5.20055084e+00 3.86978589e+00 | -5.54995278e+00 -5.20055084e+00 3.86978589e+00 228 -1.48194384e+01 -9.74558439e+01 1.26672970e+01 | -1.48194384e+01 -9.74558439e+01 1.26672970e+01 229 6.75919412e+01 5.94484195e+01 5.49366161e+01 | 6.75919412e+01 5.94484195e+01 5.49366161e+01 230 3.44261403e+00 4.51019803e+00 2.99241471e+00 | 3.44261403e+00 4.51019803e+00 2.99241471e+00 231 4.49140120e+01 1.71249925e+01 8.81634855e+01 | 4.49140120e+01 1.71249925e+01 8.81634855e+01 232 4.01448085e+01 -6.28421763e+01 -1.45479833e+01 | 4.01448085e+01 -6.28421763e+01 -1.45479833e+01 233 5.53264929e+01 -7.02270361e+00 -5.92451026e+01 | 5.53264929e+01 -7.02270361e+00 -5.92451026e+01 234 4.17936401e+00 -1.15719254e+01 -6.62960137e+00 | 4.17936401e+00 -1.15719254e+01 -6.62960137e+00 235 -4.71069203e+01 2.36639215e+01 4.85238125e+01 | -4.71069203e+01 2.36639215e+01 4.85238125e+01 236 1.25022676e+01 2.49354672e+01 -1.71333397e+01 | 1.25022676e+01 2.49354672e+01 -1.71333397e+01 237 -4.46892530e+01 4.67275436e+01 -9.54328770e+00 | -4.46892530e+01 4.67275436e+01 -9.54328770e+00 238 -1.58254766e+01 -2.53717022e+01 2.50281053e+01 | -1.58254766e+01 -2.53717022e+01 2.50281053e+01 239 4.80215421e+00 5.30928092e+01 -5.58473673e+01 | 4.80215421e+00 5.30928092e+01 -5.58473673e+01 240 1.02353137e+01 1.91342646e+01 -1.18703546e+01 | 1.02353137e+01 1.91342646e+01 -1.18703546e+01 241 -5.16792466e+01 4.28351023e+01 -2.15132470e+01 | -5.16792466e+01 4.28351023e+01 -2.15132470e+01 242 -1.22612668e+02 -1.35398535e+02 9.49057711e+00 | -1.22612668e+02 -1.35398535e+02 9.49057711e+00 243 -1.03094049e+00 -4.59640002e+00 -5.91057193e+00 | -1.03094049e+00 -4.59640002e+00 -5.91057193e+00 244 4.46365679e+01 -4.71941783e+01 -3.63707566e+01 | 4.46365679e+01 -4.71941783e+01 -3.63707566e+01 245 -3.47536564e+00 -1.32125936e+01 -2.59869790e+01 | -3.47536564e+00 -1.32125936e+01 -2.59869790e+01 246 1.76511062e+01 -4.36375821e+01 -4.35712046e+01 | 1.76511062e+01 -4.36375821e+01 -4.35712046e+01 247 9.20255919e+01 1.36530112e+02 6.70712075e+00 | 9.20255919e+01 1.36530112e+02 6.70712075e+00 248 1.88402071e+01 -2.47901958e+01 2.17957514e+00 | 1.88402071e+01 -2.47901958e+01 2.17957514e+00 249 -4.18505841e+00 1.83576898e+01 1.79488155e+00 | -4.18505841e+00 1.83576898e+01 1.79488155e+00 250 -1.33267850e+01 -1.51680021e+01 2.31744772e+00 | -1.33267850e+01 -1.51680021e+01 2.31744772e+00 251 5.47548202e+01 2.41739287e+01 3.11277502e+01 | 5.47548202e+01 2.41739287e+01 3.11277502e+01 252 -1.52528085e+01 -4.93137808e+01 5.45781443e+01 | -1.52528085e+01 -4.93137808e+01 5.45781443e+01 253 -5.08827394e+01 4.81246395e+01 -4.67871792e+01 | -5.08827394e+01 4.81246395e+01 -4.67871792e+01 254 -8.32152049e+00 -1.18954032e+01 2.51174194e+01 | -8.32152049e+00 -1.18954032e+01 2.51174194e+01 255 1.29251193e+01 1.93036875e+01 9.29842246e+00 | 1.29251193e+01 1.93036875e+01 9.29842246e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = TTF (Configuration in file "config-AgAlAuCuNiPdPt-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)) = 1646.85444277 2^p V(r_1,...,r_N) = 1646.85444277 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.19270594e+00 -2.40313047e+00 -2.92461992e+01 | -5.19270594e+00 -2.40313047e+00 -2.92461992e+01 1 -2.87902290e+00 7.04802688e+00 -1.00298629e+01 | -2.87902290e+00 7.04802688e+00 -1.00298629e+01 2 5.37304470e+01 -2.31867805e+01 4.89632685e+00 | 5.37304470e+01 -2.31867805e+01 4.89632685e+00 3 -3.87392801e+01 4.86870577e+01 1.54320290e-01 | -3.87392801e+01 4.86870577e+01 1.54320290e-01 4 -5.62800866e+01 -8.40404184e-01 -5.50743295e+01 | -5.62800866e+01 -8.40404184e-01 -5.50743295e+01 5 1.08052878e+01 5.92673204e+00 -2.84792318e+01 | 1.08052878e+01 5.92673204e+00 -2.84792318e+01 6 3.24472680e+01 9.65102249e+00 7.26931071e+01 | 3.24472680e+01 9.65102249e+00 7.26931071e+01 7 -5.06651747e+00 -1.04688046e+01 4.13173792e+00 | -5.06651747e+00 -1.04688046e+01 4.13173792e+00 8 -5.82900928e+00 -1.94299866e+01 -9.10666475e+00 | -5.82900928e+00 -1.94299866e+01 -9.10666475e+00 9 1.34534230e+02 -2.54376920e+00 -1.72320373e+02 | 1.34534230e+02 -2.54376920e+00 -1.72320373e+02 10 -2.80477675e+02 -5.58004826e+01 -2.77913870e+02 | -2.80477675e+02 -5.58004826e+01 -2.77913870e+02 11 -1.50440812e+02 9.45124081e+00 1.60363716e+02 | -1.50440812e+02 9.45124081e+00 1.60363716e+02 12 -5.70914187e+00 -1.95909347e+00 -1.48742821e+01 | -5.70914187e+00 -1.95909347e+00 -1.48742821e+01 13 1.09275581e+01 -1.26430928e+01 -3.47696501e+01 | 1.09275581e+01 -1.26430928e+01 -3.47696501e+01 14 2.24601016e+01 -1.60913305e+01 1.59918372e+01 | 2.24601016e+01 -1.60913305e+01 1.59918372e+01 15 4.06692649e+01 4.34614411e+01 8.42486634e+00 | 4.06692649e+01 4.34614411e+01 8.42486634e+00 16 -8.86188452e+00 -1.52112570e+01 1.55990200e+01 | -8.86188452e+00 -1.52112570e+01 1.55990200e+01 17 4.94557714e+00 -1.14015521e+01 1.70292598e+00 | 4.94557714e+00 -1.14015521e+01 1.70292598e+00 18 -1.42274345e+01 3.28063246e+01 3.31561434e+01 | -1.42274345e+01 3.28063246e+01 3.31561434e+01 19 6.23430866e+00 -1.67681076e+02 8.03888355e+01 | 6.23430866e+00 -1.67681076e+02 8.03888355e+01 20 2.99140111e+00 -5.58421832e+01 -8.44424908e+01 | 2.99140111e+00 -5.58421832e+01 -8.44424908e+01 21 1.25251145e+01 -2.82772991e+00 -9.59214354e+00 | 1.25251145e+01 -2.82772991e+00 -9.59214354e+00 22 1.41255006e+01 1.77200416e+00 5.74353689e+00 | 1.41255006e+01 1.77200416e+00 5.74353689e+00 23 -9.58247633e-01 4.42601061e+01 8.77705978e+01 | -9.58247633e-01 4.42601061e+01 8.77705978e+01 24 2.53958099e+01 7.48244131e+01 -1.27960891e+02 | 2.53958099e+01 7.48244131e+01 -1.27960891e+02 25 -1.95246750e+01 -1.52074703e+01 -5.23852761e+01 | -1.95246750e+01 -1.52074703e+01 -5.23852761e+01 26 3.87814539e+01 1.35039979e+01 3.64339464e+01 | 3.87814539e+01 1.35039979e+01 3.64339464e+01 27 -2.60652693e-01 2.76120426e+01 2.25588051e+01 | -2.60652693e-01 2.76120426e+01 2.25588051e+01 28 2.50102310e+02 2.25979185e+01 2.85643811e+02 | 2.50102310e+02 2.25979185e+01 2.85643811e+02 29 -1.18907604e+01 2.98466612e+01 -9.11055074e+00 | -1.18907604e+01 2.98466612e+01 -9.11055074e+00 30 -7.69460312e+01 3.50731868e+01 4.33534113e+01 | -7.69460312e+01 3.50731868e+01 4.33534113e+01 31 2.26083049e+01 7.01596766e+00 3.62988707e+01 | 2.26083049e+01 7.01596766e+00 3.62988707e+01 32 -5.19270594e+00 -2.40313047e+00 -2.92461992e+01 | -5.19270594e+00 -2.40313047e+00 -2.92461992e+01 33 -2.87902290e+00 7.04802688e+00 -1.00298629e+01 | -2.87902290e+00 7.04802688e+00 -1.00298629e+01 34 5.37304470e+01 -2.31867805e+01 4.89632685e+00 | 5.37304470e+01 -2.31867805e+01 4.89632685e+00 35 -3.87392801e+01 4.86870577e+01 1.54320290e-01 | -3.87392801e+01 4.86870577e+01 1.54320290e-01 36 -5.62800866e+01 -8.40404184e-01 -5.50743295e+01 | -5.62800866e+01 -8.40404184e-01 -5.50743295e+01 37 1.08052878e+01 5.92673204e+00 -2.84792318e+01 | 1.08052878e+01 5.92673204e+00 -2.84792318e+01 38 3.24472680e+01 9.65102249e+00 7.26931071e+01 | 3.24472680e+01 9.65102249e+00 7.26931071e+01 39 -5.06651747e+00 -1.04688046e+01 4.13173792e+00 | -5.06651747e+00 -1.04688046e+01 4.13173792e+00 40 -5.82900928e+00 -1.94299866e+01 -9.10666475e+00 | -5.82900928e+00 -1.94299866e+01 -9.10666475e+00 41 1.34534230e+02 -2.54376920e+00 -1.72320373e+02 | 1.34534230e+02 -2.54376920e+00 -1.72320373e+02 42 -2.80477675e+02 -5.58004826e+01 -2.77913870e+02 | -2.80477675e+02 -5.58004826e+01 -2.77913870e+02 43 -1.50440812e+02 9.45124081e+00 1.60363716e+02 | -1.50440812e+02 9.45124081e+00 1.60363716e+02 44 -5.70914187e+00 -1.95909347e+00 -1.48742821e+01 | -5.70914187e+00 -1.95909347e+00 -1.48742821e+01 45 1.09275581e+01 -1.26430928e+01 -3.47696501e+01 | 1.09275581e+01 -1.26430928e+01 -3.47696501e+01 46 2.24601016e+01 -1.60913305e+01 1.59918372e+01 | 2.24601016e+01 -1.60913305e+01 1.59918372e+01 47 4.06692649e+01 4.34614411e+01 8.42486634e+00 | 4.06692649e+01 4.34614411e+01 8.42486634e+00 48 -8.86188452e+00 -1.52112570e+01 1.55990200e+01 | -8.86188452e+00 -1.52112570e+01 1.55990200e+01 49 4.94557714e+00 -1.14015521e+01 1.70292598e+00 | 4.94557714e+00 -1.14015521e+01 1.70292598e+00 50 -1.42274345e+01 3.28063246e+01 3.31561434e+01 | -1.42274345e+01 3.28063246e+01 3.31561434e+01 51 6.23430866e+00 -1.67681076e+02 8.03888355e+01 | 6.23430866e+00 -1.67681076e+02 8.03888355e+01 52 2.99140111e+00 -5.58421832e+01 -8.44424908e+01 | 2.99140111e+00 -5.58421832e+01 -8.44424908e+01 53 1.25251145e+01 -2.82772991e+00 -9.59214354e+00 | 1.25251145e+01 -2.82772991e+00 -9.59214354e+00 54 1.41255006e+01 1.77200416e+00 5.74353689e+00 | 1.41255006e+01 1.77200416e+00 5.74353689e+00 55 -9.58247633e-01 4.42601061e+01 8.77705978e+01 | -9.58247633e-01 4.42601061e+01 8.77705978e+01 56 2.53958099e+01 7.48244131e+01 -1.27960891e+02 | 2.53958099e+01 7.48244131e+01 -1.27960891e+02 57 -1.95246750e+01 -1.52074703e+01 -5.23852761e+01 | -1.95246750e+01 -1.52074703e+01 -5.23852761e+01 58 3.87814539e+01 1.35039979e+01 3.64339464e+01 | 3.87814539e+01 1.35039979e+01 3.64339464e+01 59 -2.60652693e-01 2.76120426e+01 2.25588051e+01 | -2.60652693e-01 2.76120426e+01 2.25588051e+01 60 2.50102310e+02 2.25979185e+01 2.85643811e+02 | 2.50102310e+02 2.25979185e+01 2.85643811e+02 61 -1.18907604e+01 2.98466612e+01 -9.11055074e+00 | -1.18907604e+01 2.98466612e+01 -9.11055074e+00 62 -7.69460312e+01 3.50731868e+01 4.33534113e+01 | -7.69460312e+01 3.50731868e+01 4.33534113e+01 63 2.26083049e+01 7.01596766e+00 3.62988707e+01 | 2.26083049e+01 7.01596766e+00 3.62988707e+01 64 -5.19270594e+00 -2.40313047e+00 -2.92461992e+01 | -5.19270594e+00 -2.40313047e+00 -2.92461992e+01 65 -2.87902290e+00 7.04802688e+00 -1.00298629e+01 | -2.87902290e+00 7.04802688e+00 -1.00298629e+01 66 5.37304470e+01 -2.31867805e+01 4.89632685e+00 | 5.37304470e+01 -2.31867805e+01 4.89632685e+00 67 -3.87392801e+01 4.86870577e+01 1.54320290e-01 | -3.87392801e+01 4.86870577e+01 1.54320290e-01 68 -5.62800866e+01 -8.40404184e-01 -5.50743295e+01 | -5.62800866e+01 -8.40404184e-01 -5.50743295e+01 69 1.08052878e+01 5.92673204e+00 -2.84792318e+01 | 1.08052878e+01 5.92673204e+00 -2.84792318e+01 70 3.24472680e+01 9.65102249e+00 7.26931071e+01 | 3.24472680e+01 9.65102249e+00 7.26931071e+01 71 -5.06651747e+00 -1.04688046e+01 4.13173792e+00 | -5.06651747e+00 -1.04688046e+01 4.13173792e+00 72 -5.82900928e+00 -1.94299866e+01 -9.10666475e+00 | -5.82900928e+00 -1.94299866e+01 -9.10666475e+00 73 1.34534230e+02 -2.54376920e+00 -1.72320373e+02 | 1.34534230e+02 -2.54376920e+00 -1.72320373e+02 74 -2.80477675e+02 -5.58004826e+01 -2.77913870e+02 | -2.80477675e+02 -5.58004826e+01 -2.77913870e+02 75 -1.50440812e+02 9.45124081e+00 1.60363716e+02 | -1.50440812e+02 9.45124081e+00 1.60363716e+02 76 -5.70914187e+00 -1.95909347e+00 -1.48742821e+01 | -5.70914187e+00 -1.95909347e+00 -1.48742821e+01 77 1.09275581e+01 -1.26430928e+01 -3.47696501e+01 | 1.09275581e+01 -1.26430928e+01 -3.47696501e+01 78 2.24601016e+01 -1.60913305e+01 1.59918372e+01 | 2.24601016e+01 -1.60913305e+01 1.59918372e+01 79 4.06692649e+01 4.34614411e+01 8.42486634e+00 | 4.06692649e+01 4.34614411e+01 8.42486634e+00 80 -8.86188452e+00 -1.52112570e+01 1.55990200e+01 | -8.86188452e+00 -1.52112570e+01 1.55990200e+01 81 4.94557714e+00 -1.14015521e+01 1.70292598e+00 | 4.94557714e+00 -1.14015521e+01 1.70292598e+00 82 -1.42274345e+01 3.28063246e+01 3.31561434e+01 | -1.42274345e+01 3.28063246e+01 3.31561434e+01 83 6.23430866e+00 -1.67681076e+02 8.03888355e+01 | 6.23430866e+00 -1.67681076e+02 8.03888355e+01 84 2.99140111e+00 -5.58421832e+01 -8.44424908e+01 | 2.99140111e+00 -5.58421832e+01 -8.44424908e+01 85 1.25251145e+01 -2.82772991e+00 -9.59214354e+00 | 1.25251145e+01 -2.82772991e+00 -9.59214354e+00 86 1.41255006e+01 1.77200416e+00 5.74353689e+00 | 1.41255006e+01 1.77200416e+00 5.74353689e+00 87 -9.58247633e-01 4.42601061e+01 8.77705978e+01 | -9.58247633e-01 4.42601061e+01 8.77705978e+01 88 2.53958099e+01 7.48244131e+01 -1.27960891e+02 | 2.53958099e+01 7.48244131e+01 -1.27960891e+02 89 -1.95246750e+01 -1.52074703e+01 -5.23852761e+01 | -1.95246750e+01 -1.52074703e+01 -5.23852761e+01 90 3.87814539e+01 1.35039979e+01 3.64339464e+01 | 3.87814539e+01 1.35039979e+01 3.64339464e+01 91 -2.60652693e-01 2.76120426e+01 2.25588051e+01 | -2.60652693e-01 2.76120426e+01 2.25588051e+01 92 2.50102310e+02 2.25979185e+01 2.85643811e+02 | 2.50102310e+02 2.25979185e+01 2.85643811e+02 93 -1.18907604e+01 2.98466612e+01 -9.11055074e+00 | -1.18907604e+01 2.98466612e+01 -9.11055074e+00 94 -7.69460312e+01 3.50731868e+01 4.33534113e+01 | -7.69460312e+01 3.50731868e+01 4.33534113e+01 95 2.26083049e+01 7.01596766e+00 3.62988707e+01 | 2.26083049e+01 7.01596766e+00 3.62988707e+01 96 -5.19270594e+00 -2.40313047e+00 -2.92461992e+01 | -5.19270594e+00 -2.40313047e+00 -2.92461992e+01 97 -2.87902290e+00 7.04802688e+00 -1.00298629e+01 | -2.87902290e+00 7.04802688e+00 -1.00298629e+01 98 5.37304470e+01 -2.31867805e+01 4.89632685e+00 | 5.37304470e+01 -2.31867805e+01 4.89632685e+00 99 -3.87392801e+01 4.86870577e+01 1.54320290e-01 | -3.87392801e+01 4.86870577e+01 1.54320290e-01 100 -5.62800866e+01 -8.40404184e-01 -5.50743295e+01 | -5.62800866e+01 -8.40404184e-01 -5.50743295e+01 101 1.08052878e+01 5.92673204e+00 -2.84792318e+01 | 1.08052878e+01 5.92673204e+00 -2.84792318e+01 102 3.24472680e+01 9.65102249e+00 7.26931071e+01 | 3.24472680e+01 9.65102249e+00 7.26931071e+01 103 -5.06651747e+00 -1.04688046e+01 4.13173792e+00 | -5.06651747e+00 -1.04688046e+01 4.13173792e+00 104 -5.82900928e+00 -1.94299866e+01 -9.10666475e+00 | -5.82900928e+00 -1.94299866e+01 -9.10666475e+00 105 1.34534230e+02 -2.54376920e+00 -1.72320373e+02 | 1.34534230e+02 -2.54376920e+00 -1.72320373e+02 106 -2.80477675e+02 -5.58004826e+01 -2.77913870e+02 | -2.80477675e+02 -5.58004826e+01 -2.77913870e+02 107 -1.50440812e+02 9.45124081e+00 1.60363716e+02 | -1.50440812e+02 9.45124081e+00 1.60363716e+02 108 -5.70914187e+00 -1.95909347e+00 -1.48742821e+01 | -5.70914187e+00 -1.95909347e+00 -1.48742821e+01 109 1.09275581e+01 -1.26430928e+01 -3.47696501e+01 | 1.09275581e+01 -1.26430928e+01 -3.47696501e+01 110 2.24601016e+01 -1.60913305e+01 1.59918372e+01 | 2.24601016e+01 -1.60913305e+01 1.59918372e+01 111 4.06692649e+01 4.34614411e+01 8.42486634e+00 | 4.06692649e+01 4.34614411e+01 8.42486634e+00 112 -8.86188452e+00 -1.52112570e+01 1.55990200e+01 | -8.86188452e+00 -1.52112570e+01 1.55990200e+01 113 4.94557714e+00 -1.14015521e+01 1.70292598e+00 | 4.94557714e+00 -1.14015521e+01 1.70292598e+00 114 -1.42274345e+01 3.28063246e+01 3.31561434e+01 | -1.42274345e+01 3.28063246e+01 3.31561434e+01 115 6.23430866e+00 -1.67681076e+02 8.03888355e+01 | 6.23430866e+00 -1.67681076e+02 8.03888355e+01 116 2.99140111e+00 -5.58421832e+01 -8.44424908e+01 | 2.99140111e+00 -5.58421832e+01 -8.44424908e+01 117 1.25251145e+01 -2.82772991e+00 -9.59214354e+00 | 1.25251145e+01 -2.82772991e+00 -9.59214354e+00 118 1.41255006e+01 1.77200416e+00 5.74353689e+00 | 1.41255006e+01 1.77200416e+00 5.74353689e+00 119 -9.58247633e-01 4.42601061e+01 8.77705978e+01 | -9.58247633e-01 4.42601061e+01 8.77705978e+01 120 2.53958099e+01 7.48244131e+01 -1.27960891e+02 | 2.53958099e+01 7.48244131e+01 -1.27960891e+02 121 -1.95246750e+01 -1.52074703e+01 -5.23852761e+01 | -1.95246750e+01 -1.52074703e+01 -5.23852761e+01 122 3.87814539e+01 1.35039979e+01 3.64339464e+01 | 3.87814539e+01 1.35039979e+01 3.64339464e+01 123 -2.60652693e-01 2.76120426e+01 2.25588051e+01 | -2.60652693e-01 2.76120426e+01 2.25588051e+01 124 2.50102310e+02 2.25979185e+01 2.85643811e+02 | 2.50102310e+02 2.25979185e+01 2.85643811e+02 125 -1.18907604e+01 2.98466612e+01 -9.11055074e+00 | -1.18907604e+01 2.98466612e+01 -9.11055074e+00 126 -7.69460312e+01 3.50731868e+01 4.33534113e+01 | -7.69460312e+01 3.50731868e+01 4.33534113e+01 127 2.26083049e+01 7.01596766e+00 3.62988707e+01 | 2.26083049e+01 7.01596766e+00 3.62988707e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = TFT (Configuration in file "config-AgAlAuCuNiPdPt-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)) = 906.507913847 2^p V(r_1,...,r_N) = 906.507913847 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 4.57513789e+01 -2.72015818e+01 -7.06726917e+01 | 4.57513789e+01 -2.72015818e+01 -7.06726917e+01 1 -1.11991217e+00 -2.98444329e+01 1.33140384e+01 | -1.11991217e+00 -2.98444329e+01 1.33140384e+01 2 2.65476021e+00 -5.90902725e+00 -4.21710837e+00 | 2.65476021e+00 -5.90902725e+00 -4.21710837e+00 3 3.59482610e+01 4.88155751e+01 7.97006501e+00 | 3.59482610e+01 4.88155751e+01 7.97006501e+00 4 1.01556958e+00 -4.42069519e+00 1.08215979e+01 | 1.01556958e+00 -4.42069519e+00 1.08215979e+01 5 -3.18241590e+00 5.32732934e+00 -2.50575348e+01 | -3.18241590e+00 5.32732934e+00 -2.50575348e+01 6 -6.72375258e+01 -5.35256279e+01 2.16219713e+01 | -6.72375258e+01 -5.35256279e+01 2.16219713e+01 7 -1.33296705e+01 -4.79650283e+01 2.82835642e+01 | -1.33296705e+01 -4.79650283e+01 2.82835642e+01 8 3.96193219e+00 1.27337276e+01 -1.02812426e+01 | 3.96193219e+00 1.27337276e+01 -1.02812426e+01 9 -2.07472820e+00 9.50910464e+00 3.18984268e+00 | -2.07472820e+00 9.50910464e+00 3.18984268e+00 10 -2.98413091e+01 1.23003027e+01 1.62812062e+01 | -2.98413091e+01 1.23003027e+01 1.62812062e+01 11 1.68978421e+01 7.47741165e+00 8.53576352e+00 | 1.68978421e+01 7.47741165e+00 8.53576352e+00 12 1.30549438e+01 3.33033220e+01 -2.88005099e+01 | 1.30549438e+01 3.33033220e+01 -2.88005099e+01 13 -2.72219833e+01 1.40024632e+01 2.81612111e+01 | -2.72219833e+01 1.40024632e+01 2.81612111e+01 14 1.24204285e+01 2.58798098e+01 1.93303181e+01 | 1.24204285e+01 2.58798098e+01 1.93303181e+01 15 2.10519466e+00 8.24905418e+00 5.88081681e+00 | 2.10519466e+00 8.24905418e+00 5.88081681e+00 16 4.65211303e+01 -4.30718152e+01 4.10297236e+01 | 4.65211303e+01 -4.30718152e+01 4.10297236e+01 17 -5.39669347e+01 -3.00516169e+01 3.59576136e+00 | -5.39669347e+01 -3.00516169e+01 3.59576136e+00 18 -1.28366698e+00 -7.02628239e+00 -1.18041532e+01 | -1.28366698e+00 -7.02628239e+00 -1.18041532e+01 19 -3.59129393e+00 -7.07227729e+00 -3.02010387e+00 | -3.59129393e+00 -7.07227729e+00 -3.02010387e+00 20 -5.34110198e+01 -6.37241921e+01 -1.17930466e+01 | -5.34110198e+01 -6.37241921e+01 -1.17930466e+01 21 1.99162477e+01 8.35132190e+01 8.78664382e+00 | 1.99162477e+01 8.35132190e+01 8.78664382e+00 22 7.98832956e+00 -2.01204943e+01 2.42936895e+01 | 7.98832956e+00 -2.01204943e+01 2.42936895e+01 23 -2.29210007e+00 -8.48392754e+00 -6.89803972e+00 | -2.29210007e+00 -8.48392754e+00 -6.89803972e+00 24 -1.37182386e+01 -2.18243483e+00 -2.53245844e+01 | -1.37182386e+01 -2.18243483e+00 -2.53245844e+01 25 -4.16264221e+01 7.20757467e+01 -1.16887662e+01 | -4.16264221e+01 7.20757467e+01 -1.16887662e+01 26 2.27470505e+01 -2.40136203e+00 3.79727548e+00 | 2.27470505e+01 -2.40136203e+00 3.79727548e+00 27 2.58436875e+01 2.55078220e+01 -2.26345679e+01 | 2.58436875e+01 2.55078220e+01 -2.26345679e+01 28 6.82800919e+01 -1.38305885e+01 3.49330732e+00 | 6.82800919e+01 -1.38305885e+01 3.49330732e+00 29 2.61143567e+00 1.33027586e+01 -1.67454582e+01 | 2.61143567e+00 1.33027586e+01 -1.67454582e+01 30 7.88887458e-01 -1.20361439e+01 -3.64809911e+00 | 7.88887458e-01 -1.20361439e+01 -3.64809911e+00 31 -1.46099504e+01 6.86988196e+00 4.19911031e+00 | -1.46099504e+01 6.86988196e+00 4.19911031e+00 32 4.57513789e+01 -2.72015818e+01 -7.06726917e+01 | 4.57513789e+01 -2.72015818e+01 -7.06726917e+01 33 -1.11991217e+00 -2.98444329e+01 1.33140384e+01 | -1.11991217e+00 -2.98444329e+01 1.33140384e+01 34 2.65476021e+00 -5.90902725e+00 -4.21710837e+00 | 2.65476021e+00 -5.90902725e+00 -4.21710837e+00 35 3.59482610e+01 4.88155751e+01 7.97006501e+00 | 3.59482610e+01 4.88155751e+01 7.97006501e+00 36 1.01556958e+00 -4.42069519e+00 1.08215979e+01 | 1.01556958e+00 -4.42069519e+00 1.08215979e+01 37 -3.18241590e+00 5.32732934e+00 -2.50575348e+01 | -3.18241590e+00 5.32732934e+00 -2.50575348e+01 38 -6.72375258e+01 -5.35256279e+01 2.16219713e+01 | -6.72375258e+01 -5.35256279e+01 2.16219713e+01 39 -1.33296705e+01 -4.79650283e+01 2.82835642e+01 | -1.33296705e+01 -4.79650283e+01 2.82835642e+01 40 3.96193219e+00 1.27337276e+01 -1.02812426e+01 | 3.96193219e+00 1.27337276e+01 -1.02812426e+01 41 -2.07472820e+00 9.50910464e+00 3.18984268e+00 | -2.07472820e+00 9.50910464e+00 3.18984268e+00 42 -2.98413091e+01 1.23003027e+01 1.62812062e+01 | -2.98413091e+01 1.23003027e+01 1.62812062e+01 43 1.68978421e+01 7.47741165e+00 8.53576352e+00 | 1.68978421e+01 7.47741165e+00 8.53576352e+00 44 1.30549438e+01 3.33033220e+01 -2.88005099e+01 | 1.30549438e+01 3.33033220e+01 -2.88005099e+01 45 -2.72219833e+01 1.40024632e+01 2.81612111e+01 | -2.72219833e+01 1.40024632e+01 2.81612111e+01 46 1.24204285e+01 2.58798098e+01 1.93303181e+01 | 1.24204285e+01 2.58798098e+01 1.93303181e+01 47 2.10519466e+00 8.24905418e+00 5.88081681e+00 | 2.10519466e+00 8.24905418e+00 5.88081681e+00 48 4.65211303e+01 -4.30718152e+01 4.10297236e+01 | 4.65211303e+01 -4.30718152e+01 4.10297236e+01 49 -5.39669347e+01 -3.00516169e+01 3.59576136e+00 | -5.39669347e+01 -3.00516169e+01 3.59576136e+00 50 -1.28366698e+00 -7.02628239e+00 -1.18041532e+01 | -1.28366698e+00 -7.02628239e+00 -1.18041532e+01 51 -3.59129393e+00 -7.07227729e+00 -3.02010387e+00 | -3.59129393e+00 -7.07227729e+00 -3.02010387e+00 52 -5.34110198e+01 -6.37241921e+01 -1.17930466e+01 | -5.34110198e+01 -6.37241921e+01 -1.17930466e+01 53 1.99162477e+01 8.35132190e+01 8.78664382e+00 | 1.99162477e+01 8.35132190e+01 8.78664382e+00 54 7.98832956e+00 -2.01204943e+01 2.42936895e+01 | 7.98832956e+00 -2.01204943e+01 2.42936895e+01 55 -2.29210007e+00 -8.48392754e+00 -6.89803972e+00 | -2.29210007e+00 -8.48392754e+00 -6.89803972e+00 56 -1.37182386e+01 -2.18243483e+00 -2.53245844e+01 | -1.37182386e+01 -2.18243483e+00 -2.53245844e+01 57 -4.16264221e+01 7.20757467e+01 -1.16887662e+01 | -4.16264221e+01 7.20757467e+01 -1.16887662e+01 58 2.27470505e+01 -2.40136203e+00 3.79727548e+00 | 2.27470505e+01 -2.40136203e+00 3.79727548e+00 59 2.58436875e+01 2.55078220e+01 -2.26345679e+01 | 2.58436875e+01 2.55078220e+01 -2.26345679e+01 60 6.82800919e+01 -1.38305885e+01 3.49330732e+00 | 6.82800919e+01 -1.38305885e+01 3.49330732e+00 61 2.61143567e+00 1.33027586e+01 -1.67454582e+01 | 2.61143567e+00 1.33027586e+01 -1.67454582e+01 62 7.88887458e-01 -1.20361439e+01 -3.64809911e+00 | 7.88887458e-01 -1.20361439e+01 -3.64809911e+00 63 -1.46099504e+01 6.86988196e+00 4.19911031e+00 | -1.46099504e+01 6.86988196e+00 4.19911031e+00 64 4.57513789e+01 -2.72015818e+01 -7.06726917e+01 | 4.57513789e+01 -2.72015818e+01 -7.06726917e+01 65 -1.11991217e+00 -2.98444329e+01 1.33140384e+01 | -1.11991217e+00 -2.98444329e+01 1.33140384e+01 66 2.65476021e+00 -5.90902725e+00 -4.21710837e+00 | 2.65476021e+00 -5.90902725e+00 -4.21710837e+00 67 3.59482610e+01 4.88155751e+01 7.97006501e+00 | 3.59482610e+01 4.88155751e+01 7.97006501e+00 68 1.01556958e+00 -4.42069519e+00 1.08215979e+01 | 1.01556958e+00 -4.42069519e+00 1.08215979e+01 69 -3.18241590e+00 5.32732934e+00 -2.50575348e+01 | -3.18241590e+00 5.32732934e+00 -2.50575348e+01 70 -6.72375258e+01 -5.35256279e+01 2.16219713e+01 | -6.72375258e+01 -5.35256279e+01 2.16219713e+01 71 -1.33296705e+01 -4.79650283e+01 2.82835642e+01 | -1.33296705e+01 -4.79650283e+01 2.82835642e+01 72 3.96193219e+00 1.27337276e+01 -1.02812426e+01 | 3.96193219e+00 1.27337276e+01 -1.02812426e+01 73 -2.07472820e+00 9.50910464e+00 3.18984268e+00 | -2.07472820e+00 9.50910464e+00 3.18984268e+00 74 -2.98413091e+01 1.23003027e+01 1.62812062e+01 | -2.98413091e+01 1.23003027e+01 1.62812062e+01 75 1.68978421e+01 7.47741165e+00 8.53576352e+00 | 1.68978421e+01 7.47741165e+00 8.53576352e+00 76 1.30549438e+01 3.33033220e+01 -2.88005099e+01 | 1.30549438e+01 3.33033220e+01 -2.88005099e+01 77 -2.72219833e+01 1.40024632e+01 2.81612111e+01 | -2.72219833e+01 1.40024632e+01 2.81612111e+01 78 1.24204285e+01 2.58798098e+01 1.93303181e+01 | 1.24204285e+01 2.58798098e+01 1.93303181e+01 79 2.10519466e+00 8.24905418e+00 5.88081681e+00 | 2.10519466e+00 8.24905418e+00 5.88081681e+00 80 4.65211303e+01 -4.30718152e+01 4.10297236e+01 | 4.65211303e+01 -4.30718152e+01 4.10297236e+01 81 -5.39669347e+01 -3.00516169e+01 3.59576136e+00 | -5.39669347e+01 -3.00516169e+01 3.59576136e+00 82 -1.28366698e+00 -7.02628239e+00 -1.18041532e+01 | -1.28366698e+00 -7.02628239e+00 -1.18041532e+01 83 -3.59129393e+00 -7.07227729e+00 -3.02010387e+00 | -3.59129393e+00 -7.07227729e+00 -3.02010387e+00 84 -5.34110198e+01 -6.37241921e+01 -1.17930466e+01 | -5.34110198e+01 -6.37241921e+01 -1.17930466e+01 85 1.99162477e+01 8.35132190e+01 8.78664382e+00 | 1.99162477e+01 8.35132190e+01 8.78664382e+00 86 7.98832956e+00 -2.01204943e+01 2.42936895e+01 | 7.98832956e+00 -2.01204943e+01 2.42936895e+01 87 -2.29210007e+00 -8.48392754e+00 -6.89803972e+00 | -2.29210007e+00 -8.48392754e+00 -6.89803972e+00 88 -1.37182386e+01 -2.18243483e+00 -2.53245844e+01 | -1.37182386e+01 -2.18243483e+00 -2.53245844e+01 89 -4.16264221e+01 7.20757467e+01 -1.16887662e+01 | -4.16264221e+01 7.20757467e+01 -1.16887662e+01 90 2.27470505e+01 -2.40136203e+00 3.79727548e+00 | 2.27470505e+01 -2.40136203e+00 3.79727548e+00 91 2.58436875e+01 2.55078220e+01 -2.26345679e+01 | 2.58436875e+01 2.55078220e+01 -2.26345679e+01 92 6.82800919e+01 -1.38305885e+01 3.49330732e+00 | 6.82800919e+01 -1.38305885e+01 3.49330732e+00 93 2.61143567e+00 1.33027586e+01 -1.67454582e+01 | 2.61143567e+00 1.33027586e+01 -1.67454582e+01 94 7.88887458e-01 -1.20361439e+01 -3.64809911e+00 | 7.88887458e-01 -1.20361439e+01 -3.64809911e+00 95 -1.46099504e+01 6.86988196e+00 4.19911031e+00 | -1.46099504e+01 6.86988196e+00 4.19911031e+00 96 4.57513789e+01 -2.72015818e+01 -7.06726917e+01 | 4.57513789e+01 -2.72015818e+01 -7.06726917e+01 97 -1.11991217e+00 -2.98444329e+01 1.33140384e+01 | -1.11991217e+00 -2.98444329e+01 1.33140384e+01 98 2.65476021e+00 -5.90902725e+00 -4.21710837e+00 | 2.65476021e+00 -5.90902725e+00 -4.21710837e+00 99 3.59482610e+01 4.88155751e+01 7.97006501e+00 | 3.59482610e+01 4.88155751e+01 7.97006501e+00 100 1.01556958e+00 -4.42069519e+00 1.08215979e+01 | 1.01556958e+00 -4.42069519e+00 1.08215979e+01 101 -3.18241590e+00 5.32732934e+00 -2.50575348e+01 | -3.18241590e+00 5.32732934e+00 -2.50575348e+01 102 -6.72375258e+01 -5.35256279e+01 2.16219713e+01 | -6.72375258e+01 -5.35256279e+01 2.16219713e+01 103 -1.33296705e+01 -4.79650283e+01 2.82835642e+01 | -1.33296705e+01 -4.79650283e+01 2.82835642e+01 104 3.96193219e+00 1.27337276e+01 -1.02812426e+01 | 3.96193219e+00 1.27337276e+01 -1.02812426e+01 105 -2.07472820e+00 9.50910464e+00 3.18984268e+00 | -2.07472820e+00 9.50910464e+00 3.18984268e+00 106 -2.98413091e+01 1.23003027e+01 1.62812062e+01 | -2.98413091e+01 1.23003027e+01 1.62812062e+01 107 1.68978421e+01 7.47741165e+00 8.53576352e+00 | 1.68978421e+01 7.47741165e+00 8.53576352e+00 108 1.30549438e+01 3.33033220e+01 -2.88005099e+01 | 1.30549438e+01 3.33033220e+01 -2.88005099e+01 109 -2.72219833e+01 1.40024632e+01 2.81612111e+01 | -2.72219833e+01 1.40024632e+01 2.81612111e+01 110 1.24204285e+01 2.58798098e+01 1.93303181e+01 | 1.24204285e+01 2.58798098e+01 1.93303181e+01 111 2.10519466e+00 8.24905418e+00 5.88081681e+00 | 2.10519466e+00 8.24905418e+00 5.88081681e+00 112 4.65211303e+01 -4.30718152e+01 4.10297236e+01 | 4.65211303e+01 -4.30718152e+01 4.10297236e+01 113 -5.39669347e+01 -3.00516169e+01 3.59576136e+00 | -5.39669347e+01 -3.00516169e+01 3.59576136e+00 114 -1.28366698e+00 -7.02628239e+00 -1.18041532e+01 | -1.28366698e+00 -7.02628239e+00 -1.18041532e+01 115 -3.59129393e+00 -7.07227729e+00 -3.02010387e+00 | -3.59129393e+00 -7.07227729e+00 -3.02010387e+00 116 -5.34110198e+01 -6.37241921e+01 -1.17930466e+01 | -5.34110198e+01 -6.37241921e+01 -1.17930466e+01 117 1.99162477e+01 8.35132190e+01 8.78664382e+00 | 1.99162477e+01 8.35132190e+01 8.78664382e+00 118 7.98832956e+00 -2.01204943e+01 2.42936895e+01 | 7.98832956e+00 -2.01204943e+01 2.42936895e+01 119 -2.29210007e+00 -8.48392754e+00 -6.89803972e+00 | -2.29210007e+00 -8.48392754e+00 -6.89803972e+00 120 -1.37182386e+01 -2.18243483e+00 -2.53245844e+01 | -1.37182386e+01 -2.18243483e+00 -2.53245844e+01 121 -4.16264221e+01 7.20757467e+01 -1.16887662e+01 | -4.16264221e+01 7.20757467e+01 -1.16887662e+01 122 2.27470505e+01 -2.40136203e+00 3.79727548e+00 | 2.27470505e+01 -2.40136203e+00 3.79727548e+00 123 2.58436875e+01 2.55078220e+01 -2.26345679e+01 | 2.58436875e+01 2.55078220e+01 -2.26345679e+01 124 6.82800919e+01 -1.38305885e+01 3.49330732e+00 | 6.82800919e+01 -1.38305885e+01 3.49330732e+00 125 2.61143567e+00 1.33027586e+01 -1.67454582e+01 | 2.61143567e+00 1.33027586e+01 -1.67454582e+01 126 7.88887458e-01 -1.20361439e+01 -3.64809911e+00 | 7.88887458e-01 -1.20361439e+01 -3.64809911e+00 127 -1.46099504e+01 6.86988196e+00 4.19911031e+00 | -1.46099504e+01 6.86988196e+00 4.19911031e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = TFF (Configuration in file "config-AgAlAuCuNiPdPt-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)) = 387.114961563 2^p V(r_1,...,r_N) = 387.114961563 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 4.80297993e+00 -8.58224153e+00 -1.43851780e+01 | 4.80297993e+00 -8.58224153e+00 -1.43851780e+01 1 -1.32808079e+01 1.27094652e+01 -2.28847896e+01 | -1.32808079e+01 1.27094652e+01 -2.28847896e+01 2 -8.28887558e+01 -3.07655217e+01 -1.24989606e+01 | -8.28887558e+01 -3.07655217e+01 -1.24989606e+01 3 -4.15823806e+00 2.81301899e+00 5.90121145e+00 | -4.15823806e+00 2.81301899e+00 5.90121145e+00 4 1.33545423e+01 -4.68520696e+01 -5.94987531e+01 | 1.33545423e+01 -4.68520696e+01 -5.94987531e+01 5 5.46145821e+01 -3.73401273e+01 -2.25191452e+01 | 5.46145821e+01 -3.73401273e+01 -2.25191452e+01 6 2.47297981e+01 -1.52883696e+01 1.86016380e+01 | 2.47297981e+01 -1.52883696e+01 1.86016380e+01 7 -2.59798305e+00 1.44931330e+01 5.52767930e+01 | -2.59798305e+00 1.44931330e+01 5.52767930e+01 8 1.58907875e+00 1.49575069e+00 -2.83630387e+01 | 1.58907875e+00 1.49575069e+00 -2.83630387e+01 9 3.33475382e+00 1.22370938e+01 -1.14749663e+01 | 3.33475382e+00 1.22370938e+01 -1.14749663e+01 10 9.40663363e+00 4.36717967e-01 8.03979183e+00 | 9.40663363e+00 4.36717967e-01 8.03979183e+00 11 -6.09721731e+00 1.58264798e+01 3.81898916e+00 | -6.09721731e+00 1.58264798e+01 3.81898916e+00 12 -3.66578031e+01 6.51665513e+01 -5.17093911e+01 | -3.66578031e+01 6.51665513e+01 -5.17093911e+01 13 1.24480548e+00 8.72986913e+00 -7.64272580e+00 | 1.24480548e+00 8.72986913e+00 -7.64272580e+00 14 4.51269283e+00 -8.39139811e+00 1.14088716e+01 | 4.51269283e+00 -8.39139811e+00 1.14088716e+01 15 -2.31257168e+01 1.23477995e+01 -1.52766917e+01 | -2.31257168e+01 1.23477995e+01 -1.52766917e+01 16 -1.20789103e+01 -7.25698936e+00 -8.48990001e+00 | -1.20789103e+01 -7.25698936e+00 -8.48990001e+00 17 1.70630021e+01 -1.30514693e+01 8.03621612e+00 | 1.70630021e+01 -1.30514693e+01 8.03621612e+00 18 -1.93225201e+01 -6.77525542e+00 4.31750073e+01 | -1.93225201e+01 -6.77525542e+00 4.31750073e+01 19 3.47004986e+01 7.91917655e+00 1.27051270e+01 | 3.47004986e+01 7.91917655e+00 1.27051270e+01 20 5.63116512e+01 -2.92606863e+01 1.89109299e+01 | 5.63116512e+01 -2.92606863e+01 1.89109299e+01 21 1.71556859e+01 2.08536314e+01 -2.81275552e+01 | 1.71556859e+01 2.08536314e+01 -2.81275552e+01 22 -8.82852687e+00 -3.97545867e+01 2.18241172e+01 | -8.82852687e+00 -3.97545867e+01 2.18241172e+01 23 -1.18229291e+01 1.44088257e+01 1.22661883e+01 | -1.18229291e+01 1.44088257e+01 1.22661883e+01 24 -5.83178858e+01 -4.87774585e+01 -2.70859812e+01 | -5.83178858e+01 -4.87774585e+01 -2.70859812e+01 25 9.34806181e+01 7.65385336e+01 -3.16940689e+01 | 9.34806181e+01 7.65385336e+01 -3.16940689e+01 26 1.16366604e+01 -1.76204191e+01 1.98878746e+01 | 1.16366604e+01 -1.76204191e+01 1.98878746e+01 27 -7.60199721e+01 1.80091584e+01 6.18034765e+01 | -7.60199721e+01 1.80091584e+01 6.18034765e+01 28 -5.29778689e+00 -1.14167846e+01 1.19253243e+00 | -5.29778689e+00 -1.14167846e+01 1.19253243e+00 29 2.33243953e+01 1.19572568e+01 1.89960265e+01 | 2.33243953e+01 1.19572568e+01 1.89960265e+01 30 -1.54334982e+01 1.79731547e+01 8.06271403e+00 | -1.54334982e+01 1.79731547e+01 8.06271403e+00 31 4.66617284e+00 7.21776055e+00 1.17436406e+01 | 4.66617284e+00 7.21776055e+00 1.17436406e+01 32 4.80297993e+00 -8.58224153e+00 -1.43851780e+01 | 4.80297993e+00 -8.58224153e+00 -1.43851780e+01 33 -1.32808079e+01 1.27094652e+01 -2.28847896e+01 | -1.32808079e+01 1.27094652e+01 -2.28847896e+01 34 -8.28887558e+01 -3.07655217e+01 -1.24989606e+01 | -8.28887558e+01 -3.07655217e+01 -1.24989606e+01 35 -4.15823806e+00 2.81301899e+00 5.90121145e+00 | -4.15823806e+00 2.81301899e+00 5.90121145e+00 36 1.33545423e+01 -4.68520696e+01 -5.94987531e+01 | 1.33545423e+01 -4.68520696e+01 -5.94987531e+01 37 5.46145821e+01 -3.73401273e+01 -2.25191452e+01 | 5.46145821e+01 -3.73401273e+01 -2.25191452e+01 38 2.47297981e+01 -1.52883696e+01 1.86016380e+01 | 2.47297981e+01 -1.52883696e+01 1.86016380e+01 39 -2.59798305e+00 1.44931330e+01 5.52767930e+01 | -2.59798305e+00 1.44931330e+01 5.52767930e+01 40 1.58907875e+00 1.49575069e+00 -2.83630387e+01 | 1.58907875e+00 1.49575069e+00 -2.83630387e+01 41 3.33475382e+00 1.22370938e+01 -1.14749663e+01 | 3.33475382e+00 1.22370938e+01 -1.14749663e+01 42 9.40663363e+00 4.36717967e-01 8.03979183e+00 | 9.40663363e+00 4.36717967e-01 8.03979183e+00 43 -6.09721731e+00 1.58264798e+01 3.81898916e+00 | -6.09721731e+00 1.58264798e+01 3.81898916e+00 44 -3.66578031e+01 6.51665513e+01 -5.17093911e+01 | -3.66578031e+01 6.51665513e+01 -5.17093911e+01 45 1.24480548e+00 8.72986913e+00 -7.64272580e+00 | 1.24480548e+00 8.72986913e+00 -7.64272580e+00 46 4.51269283e+00 -8.39139811e+00 1.14088716e+01 | 4.51269283e+00 -8.39139811e+00 1.14088716e+01 47 -2.31257168e+01 1.23477995e+01 -1.52766917e+01 | -2.31257168e+01 1.23477995e+01 -1.52766917e+01 48 -1.20789103e+01 -7.25698936e+00 -8.48990001e+00 | -1.20789103e+01 -7.25698936e+00 -8.48990001e+00 49 1.70630021e+01 -1.30514693e+01 8.03621612e+00 | 1.70630021e+01 -1.30514693e+01 8.03621612e+00 50 -1.93225201e+01 -6.77525542e+00 4.31750073e+01 | -1.93225201e+01 -6.77525542e+00 4.31750073e+01 51 3.47004986e+01 7.91917655e+00 1.27051270e+01 | 3.47004986e+01 7.91917655e+00 1.27051270e+01 52 5.63116512e+01 -2.92606863e+01 1.89109299e+01 | 5.63116512e+01 -2.92606863e+01 1.89109299e+01 53 1.71556859e+01 2.08536314e+01 -2.81275552e+01 | 1.71556859e+01 2.08536314e+01 -2.81275552e+01 54 -8.82852687e+00 -3.97545867e+01 2.18241172e+01 | -8.82852687e+00 -3.97545867e+01 2.18241172e+01 55 -1.18229291e+01 1.44088257e+01 1.22661883e+01 | -1.18229291e+01 1.44088257e+01 1.22661883e+01 56 -5.83178858e+01 -4.87774585e+01 -2.70859812e+01 | -5.83178858e+01 -4.87774585e+01 -2.70859812e+01 57 9.34806181e+01 7.65385336e+01 -3.16940689e+01 | 9.34806181e+01 7.65385336e+01 -3.16940689e+01 58 1.16366604e+01 -1.76204191e+01 1.98878746e+01 | 1.16366604e+01 -1.76204191e+01 1.98878746e+01 59 -7.60199721e+01 1.80091584e+01 6.18034765e+01 | -7.60199721e+01 1.80091584e+01 6.18034765e+01 60 -5.29778689e+00 -1.14167846e+01 1.19253243e+00 | -5.29778689e+00 -1.14167846e+01 1.19253243e+00 61 2.33243953e+01 1.19572568e+01 1.89960265e+01 | 2.33243953e+01 1.19572568e+01 1.89960265e+01 62 -1.54334982e+01 1.79731547e+01 8.06271403e+00 | -1.54334982e+01 1.79731547e+01 8.06271403e+00 63 4.66617284e+00 7.21776055e+00 1.17436406e+01 | 4.66617284e+00 7.21776055e+00 1.17436406e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = FTT (Configuration in file "config-AgAlAuCuNiPdPt-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)) = 1017.18080809 2^p V(r_1,...,r_N) = 1017.18080809 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 -3.16586915e+00 -8.38408917e+00 -3.31788266e+00 | -3.16586915e+00 -8.38408917e+00 -3.31788266e+00 1 -4.57153764e+01 2.20189916e+01 3.25879405e+01 | -4.57153764e+01 2.20189916e+01 3.25879405e+01 2 2.06206266e+01 -1.55116752e+01 -2.73291843e+01 | 2.06206266e+01 -1.55116752e+01 -2.73291843e+01 3 -1.69728445e+01 -5.55897246e+01 1.18382665e+01 | -1.69728445e+01 -5.55897246e+01 1.18382665e+01 4 -5.03663091e+00 -3.58320567e+01 2.76309902e+01 | -5.03663091e+00 -3.58320567e+01 2.76309902e+01 5 2.42200494e+01 6.34291633e+00 2.47232599e+00 | 2.42200494e+01 6.34291633e+00 2.47232599e+00 6 8.79301727e+00 -8.77570718e+00 -4.83401959e+00 | 8.79301727e+00 -8.77570718e+00 -4.83401959e+00 7 9.17038068e+00 3.83971891e+00 -2.29182933e+01 | 9.17038068e+00 3.83971891e+00 -2.29182933e+01 8 -2.36647495e+01 4.10013456e+01 -5.47535339e+01 | -2.36647495e+01 4.10013456e+01 -5.47535339e+01 9 9.14625123e+00 1.62146930e+01 -7.83810728e+00 | 9.14625123e+00 1.62146930e+01 -7.83810728e+00 10 2.51981718e+01 -2.51575199e+01 -2.55905665e+01 | 2.51981718e+01 -2.51575199e+01 -2.55905665e+01 11 -3.35568325e+01 3.64900666e+01 -3.05762303e+01 | -3.35568325e+01 3.64900666e+01 -3.05762303e+01 12 -1.18136985e+01 1.20698724e+01 1.79127797e+00 | -1.18136985e+01 1.20698724e+01 1.79127797e+00 13 2.04823515e+01 2.95641475e+01 2.81098725e+01 | 2.04823515e+01 2.95641475e+01 2.81098725e+01 14 7.04535449e+01 -6.49810162e+01 -7.49622170e+01 | 7.04535449e+01 -6.49810162e+01 -7.49622170e+01 15 -4.75648563e+01 8.19962183e+01 -5.22885616e+01 | -4.75648563e+01 8.19962183e+01 -5.22885616e+01 16 -2.65108005e+01 -3.60827309e+00 3.86232620e+01 | -2.65108005e+01 -3.60827309e+00 3.86232620e+01 17 5.25972580e+00 -9.46699864e+00 1.92411551e+01 | 5.25972580e+00 -9.46699864e+00 1.92411551e+01 18 -8.45279535e+00 -1.64606261e+01 -6.70362754e+00 | -8.45279535e+00 -1.64606261e+01 -6.70362754e+00 19 -7.32785733e+00 -1.98803798e+00 1.31643708e+00 | -7.32785733e+00 -1.98803798e+00 1.31643708e+00 20 -8.79960386e+00 -1.18943693e+01 2.77206668e+00 | -8.79960386e+00 -1.18943693e+01 2.77206668e+00 21 3.83233811e+01 -3.92211565e+01 1.79152193e+01 | 3.83233811e+01 -3.92211565e+01 1.79152193e+01 22 2.81292781e+01 1.92798174e+01 -1.62759426e+01 | 2.81292781e+01 1.92798174e+01 -1.62759426e+01 23 3.92132068e+01 1.06585647e+01 -4.28913986e+01 | 3.92132068e+01 1.06585647e+01 -4.28913986e+01 24 -3.56729574e+01 -6.40732551e+00 5.63496853e+01 | -3.56729574e+01 -6.40732551e+00 5.63496853e+01 25 7.58440574e+00 1.61917610e+01 2.32813862e+01 | 7.58440574e+00 1.61917610e+01 2.32813862e+01 26 4.31740778e-01 1.02913298e+01 6.69770626e+00 | 4.31740778e-01 1.02913298e+01 6.69770626e+00 27 -4.10629546e+00 3.44995471e+00 2.52934927e+00 | -4.10629546e+00 3.44995471e+00 2.52934927e+00 28 -5.86465360e+01 -5.78000279e+01 5.44705560e+01 | -5.86465360e+01 -5.78000279e+01 5.44705560e+01 29 5.05351611e+01 6.14100970e+01 3.31084742e+01 | 5.05351611e+01 6.14100970e+01 3.31084742e+01 30 5.29300789e+01 -6.42826826e+01 -1.45857943e+01 | 5.29300789e+01 -6.42826826e+01 -1.45857943e+01 31 -7.34836680e+01 5.45417917e+01 2.41293883e+01 | -7.34836680e+01 5.45417917e+01 2.41293883e+01 32 -3.16586915e+00 -8.38408917e+00 -3.31788266e+00 | -3.16586915e+00 -8.38408917e+00 -3.31788266e+00 33 -4.57153764e+01 2.20189916e+01 3.25879405e+01 | -4.57153764e+01 2.20189916e+01 3.25879405e+01 34 2.06206266e+01 -1.55116752e+01 -2.73291843e+01 | 2.06206266e+01 -1.55116752e+01 -2.73291843e+01 35 -1.69728445e+01 -5.55897246e+01 1.18382665e+01 | -1.69728445e+01 -5.55897246e+01 1.18382665e+01 36 -5.03663091e+00 -3.58320567e+01 2.76309902e+01 | -5.03663091e+00 -3.58320567e+01 2.76309902e+01 37 2.42200494e+01 6.34291633e+00 2.47232599e+00 | 2.42200494e+01 6.34291633e+00 2.47232599e+00 38 8.79301727e+00 -8.77570718e+00 -4.83401959e+00 | 8.79301727e+00 -8.77570718e+00 -4.83401959e+00 39 9.17038068e+00 3.83971891e+00 -2.29182933e+01 | 9.17038068e+00 3.83971891e+00 -2.29182933e+01 40 -2.36647495e+01 4.10013456e+01 -5.47535339e+01 | -2.36647495e+01 4.10013456e+01 -5.47535339e+01 41 9.14625123e+00 1.62146930e+01 -7.83810728e+00 | 9.14625123e+00 1.62146930e+01 -7.83810728e+00 42 2.51981718e+01 -2.51575199e+01 -2.55905665e+01 | 2.51981718e+01 -2.51575199e+01 -2.55905665e+01 43 -3.35568325e+01 3.64900666e+01 -3.05762303e+01 | -3.35568325e+01 3.64900666e+01 -3.05762303e+01 44 -1.18136985e+01 1.20698724e+01 1.79127797e+00 | -1.18136985e+01 1.20698724e+01 1.79127797e+00 45 2.04823515e+01 2.95641475e+01 2.81098725e+01 | 2.04823515e+01 2.95641475e+01 2.81098725e+01 46 7.04535449e+01 -6.49810162e+01 -7.49622170e+01 | 7.04535449e+01 -6.49810162e+01 -7.49622170e+01 47 -4.75648563e+01 8.19962183e+01 -5.22885616e+01 | -4.75648563e+01 8.19962183e+01 -5.22885616e+01 48 -2.65108005e+01 -3.60827309e+00 3.86232620e+01 | -2.65108005e+01 -3.60827309e+00 3.86232620e+01 49 5.25972580e+00 -9.46699864e+00 1.92411551e+01 | 5.25972580e+00 -9.46699864e+00 1.92411551e+01 50 -8.45279535e+00 -1.64606261e+01 -6.70362754e+00 | -8.45279535e+00 -1.64606261e+01 -6.70362754e+00 51 -7.32785733e+00 -1.98803798e+00 1.31643708e+00 | -7.32785733e+00 -1.98803798e+00 1.31643708e+00 52 -8.79960386e+00 -1.18943693e+01 2.77206668e+00 | -8.79960386e+00 -1.18943693e+01 2.77206668e+00 53 3.83233811e+01 -3.92211565e+01 1.79152193e+01 | 3.83233811e+01 -3.92211565e+01 1.79152193e+01 54 2.81292781e+01 1.92798174e+01 -1.62759426e+01 | 2.81292781e+01 1.92798174e+01 -1.62759426e+01 55 3.92132068e+01 1.06585647e+01 -4.28913986e+01 | 3.92132068e+01 1.06585647e+01 -4.28913986e+01 56 -3.56729574e+01 -6.40732551e+00 5.63496853e+01 | -3.56729574e+01 -6.40732551e+00 5.63496853e+01 57 7.58440574e+00 1.61917610e+01 2.32813862e+01 | 7.58440574e+00 1.61917610e+01 2.32813862e+01 58 4.31740778e-01 1.02913298e+01 6.69770626e+00 | 4.31740778e-01 1.02913298e+01 6.69770626e+00 59 -4.10629546e+00 3.44995471e+00 2.52934927e+00 | -4.10629546e+00 3.44995471e+00 2.52934927e+00 60 -5.86465360e+01 -5.78000279e+01 5.44705560e+01 | -5.86465360e+01 -5.78000279e+01 5.44705560e+01 61 5.05351611e+01 6.14100970e+01 3.31084742e+01 | 5.05351611e+01 6.14100970e+01 3.31084742e+01 62 5.29300789e+01 -6.42826826e+01 -1.45857943e+01 | 5.29300789e+01 -6.42826826e+01 -1.45857943e+01 63 -7.34836680e+01 5.45417917e+01 2.41293883e+01 | -7.34836680e+01 5.45417917e+01 2.41293883e+01 64 -3.16586915e+00 -8.38408917e+00 -3.31788266e+00 | -3.16586915e+00 -8.38408917e+00 -3.31788266e+00 65 -4.57153764e+01 2.20189916e+01 3.25879405e+01 | -4.57153764e+01 2.20189916e+01 3.25879405e+01 66 2.06206266e+01 -1.55116752e+01 -2.73291843e+01 | 2.06206266e+01 -1.55116752e+01 -2.73291843e+01 67 -1.69728445e+01 -5.55897246e+01 1.18382665e+01 | -1.69728445e+01 -5.55897246e+01 1.18382665e+01 68 -5.03663091e+00 -3.58320567e+01 2.76309902e+01 | -5.03663091e+00 -3.58320567e+01 2.76309902e+01 69 2.42200494e+01 6.34291633e+00 2.47232599e+00 | 2.42200494e+01 6.34291633e+00 2.47232599e+00 70 8.79301727e+00 -8.77570718e+00 -4.83401959e+00 | 8.79301727e+00 -8.77570718e+00 -4.83401959e+00 71 9.17038068e+00 3.83971891e+00 -2.29182933e+01 | 9.17038068e+00 3.83971891e+00 -2.29182933e+01 72 -2.36647495e+01 4.10013456e+01 -5.47535339e+01 | -2.36647495e+01 4.10013456e+01 -5.47535339e+01 73 9.14625123e+00 1.62146930e+01 -7.83810728e+00 | 9.14625123e+00 1.62146930e+01 -7.83810728e+00 74 2.51981718e+01 -2.51575199e+01 -2.55905665e+01 | 2.51981718e+01 -2.51575199e+01 -2.55905665e+01 75 -3.35568325e+01 3.64900666e+01 -3.05762303e+01 | -3.35568325e+01 3.64900666e+01 -3.05762303e+01 76 -1.18136985e+01 1.20698724e+01 1.79127797e+00 | -1.18136985e+01 1.20698724e+01 1.79127797e+00 77 2.04823515e+01 2.95641475e+01 2.81098725e+01 | 2.04823515e+01 2.95641475e+01 2.81098725e+01 78 7.04535449e+01 -6.49810162e+01 -7.49622170e+01 | 7.04535449e+01 -6.49810162e+01 -7.49622170e+01 79 -4.75648563e+01 8.19962183e+01 -5.22885616e+01 | -4.75648563e+01 8.19962183e+01 -5.22885616e+01 80 -2.65108005e+01 -3.60827309e+00 3.86232620e+01 | -2.65108005e+01 -3.60827309e+00 3.86232620e+01 81 5.25972580e+00 -9.46699864e+00 1.92411551e+01 | 5.25972580e+00 -9.46699864e+00 1.92411551e+01 82 -8.45279535e+00 -1.64606261e+01 -6.70362754e+00 | -8.45279535e+00 -1.64606261e+01 -6.70362754e+00 83 -7.32785733e+00 -1.98803798e+00 1.31643708e+00 | -7.32785733e+00 -1.98803798e+00 1.31643708e+00 84 -8.79960386e+00 -1.18943693e+01 2.77206668e+00 | -8.79960386e+00 -1.18943693e+01 2.77206668e+00 85 3.83233811e+01 -3.92211565e+01 1.79152193e+01 | 3.83233811e+01 -3.92211565e+01 1.79152193e+01 86 2.81292781e+01 1.92798174e+01 -1.62759426e+01 | 2.81292781e+01 1.92798174e+01 -1.62759426e+01 87 3.92132068e+01 1.06585647e+01 -4.28913986e+01 | 3.92132068e+01 1.06585647e+01 -4.28913986e+01 88 -3.56729574e+01 -6.40732551e+00 5.63496853e+01 | -3.56729574e+01 -6.40732551e+00 5.63496853e+01 89 7.58440574e+00 1.61917610e+01 2.32813862e+01 | 7.58440574e+00 1.61917610e+01 2.32813862e+01 90 4.31740778e-01 1.02913298e+01 6.69770626e+00 | 4.31740778e-01 1.02913298e+01 6.69770626e+00 91 -4.10629546e+00 3.44995471e+00 2.52934927e+00 | -4.10629546e+00 3.44995471e+00 2.52934927e+00 92 -5.86465360e+01 -5.78000279e+01 5.44705560e+01 | -5.86465360e+01 -5.78000279e+01 5.44705560e+01 93 5.05351611e+01 6.14100970e+01 3.31084742e+01 | 5.05351611e+01 6.14100970e+01 3.31084742e+01 94 5.29300789e+01 -6.42826826e+01 -1.45857943e+01 | 5.29300789e+01 -6.42826826e+01 -1.45857943e+01 95 -7.34836680e+01 5.45417917e+01 2.41293883e+01 | -7.34836680e+01 5.45417917e+01 2.41293883e+01 96 -3.16586915e+00 -8.38408917e+00 -3.31788266e+00 | -3.16586915e+00 -8.38408917e+00 -3.31788266e+00 97 -4.57153764e+01 2.20189916e+01 3.25879405e+01 | -4.57153764e+01 2.20189916e+01 3.25879405e+01 98 2.06206266e+01 -1.55116752e+01 -2.73291843e+01 | 2.06206266e+01 -1.55116752e+01 -2.73291843e+01 99 -1.69728445e+01 -5.55897246e+01 1.18382665e+01 | -1.69728445e+01 -5.55897246e+01 1.18382665e+01 100 -5.03663091e+00 -3.58320567e+01 2.76309902e+01 | -5.03663091e+00 -3.58320567e+01 2.76309902e+01 101 2.42200494e+01 6.34291633e+00 2.47232599e+00 | 2.42200494e+01 6.34291633e+00 2.47232599e+00 102 8.79301727e+00 -8.77570718e+00 -4.83401959e+00 | 8.79301727e+00 -8.77570718e+00 -4.83401959e+00 103 9.17038068e+00 3.83971891e+00 -2.29182933e+01 | 9.17038068e+00 3.83971891e+00 -2.29182933e+01 104 -2.36647495e+01 4.10013456e+01 -5.47535339e+01 | -2.36647495e+01 4.10013456e+01 -5.47535339e+01 105 9.14625123e+00 1.62146930e+01 -7.83810728e+00 | 9.14625123e+00 1.62146930e+01 -7.83810728e+00 106 2.51981718e+01 -2.51575199e+01 -2.55905665e+01 | 2.51981718e+01 -2.51575199e+01 -2.55905665e+01 107 -3.35568325e+01 3.64900666e+01 -3.05762303e+01 | -3.35568325e+01 3.64900666e+01 -3.05762303e+01 108 -1.18136985e+01 1.20698724e+01 1.79127797e+00 | -1.18136985e+01 1.20698724e+01 1.79127797e+00 109 2.04823515e+01 2.95641475e+01 2.81098725e+01 | 2.04823515e+01 2.95641475e+01 2.81098725e+01 110 7.04535449e+01 -6.49810162e+01 -7.49622170e+01 | 7.04535449e+01 -6.49810162e+01 -7.49622170e+01 111 -4.75648563e+01 8.19962183e+01 -5.22885616e+01 | -4.75648563e+01 8.19962183e+01 -5.22885616e+01 112 -2.65108005e+01 -3.60827309e+00 3.86232620e+01 | -2.65108005e+01 -3.60827309e+00 3.86232620e+01 113 5.25972580e+00 -9.46699864e+00 1.92411551e+01 | 5.25972580e+00 -9.46699864e+00 1.92411551e+01 114 -8.45279535e+00 -1.64606261e+01 -6.70362754e+00 | -8.45279535e+00 -1.64606261e+01 -6.70362754e+00 115 -7.32785733e+00 -1.98803798e+00 1.31643708e+00 | -7.32785733e+00 -1.98803798e+00 1.31643708e+00 116 -8.79960386e+00 -1.18943693e+01 2.77206668e+00 | -8.79960386e+00 -1.18943693e+01 2.77206668e+00 117 3.83233811e+01 -3.92211565e+01 1.79152193e+01 | 3.83233811e+01 -3.92211565e+01 1.79152193e+01 118 2.81292781e+01 1.92798174e+01 -1.62759426e+01 | 2.81292781e+01 1.92798174e+01 -1.62759426e+01 119 3.92132068e+01 1.06585647e+01 -4.28913986e+01 | 3.92132068e+01 1.06585647e+01 -4.28913986e+01 120 -3.56729574e+01 -6.40732551e+00 5.63496853e+01 | -3.56729574e+01 -6.40732551e+00 5.63496853e+01 121 7.58440574e+00 1.61917610e+01 2.32813862e+01 | 7.58440574e+00 1.61917610e+01 2.32813862e+01 122 4.31740778e-01 1.02913298e+01 6.69770626e+00 | 4.31740778e-01 1.02913298e+01 6.69770626e+00 123 -4.10629546e+00 3.44995471e+00 2.52934927e+00 | -4.10629546e+00 3.44995471e+00 2.52934927e+00 124 -5.86465360e+01 -5.78000279e+01 5.44705560e+01 | -5.86465360e+01 -5.78000279e+01 5.44705560e+01 125 5.05351611e+01 6.14100970e+01 3.31084742e+01 | 5.05351611e+01 6.14100970e+01 3.31084742e+01 126 5.29300789e+01 -6.42826826e+01 -1.45857943e+01 | 5.29300789e+01 -6.42826826e+01 -1.45857943e+01 127 -7.34836680e+01 5.45417917e+01 2.41293883e+01 | -7.34836680e+01 5.45417917e+01 2.41293883e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = FTF (Configuration in file "config-AgAlAuCuNiPdPt-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)) = 737.685774686 2^p V(r_1,...,r_N) = 737.685774686 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 -9.28951223e+00 2.12630573e+00 -5.32725435e+00 | -9.28951223e+00 2.12630573e+00 -5.32725435e+00 1 1.19099837e+01 -2.31109235e+01 -2.65975654e+01 | 1.19099837e+01 -2.31109235e+01 -2.65975654e+01 2 -1.70254070e+02 2.99433431e+01 -1.59041261e+02 | -1.70254070e+02 2.99433431e+01 -1.59041261e+02 3 -1.59795248e+01 -3.76753240e+00 3.95067065e+00 | -1.59795248e+01 -3.76753240e+00 3.95067065e+00 4 -2.58415934e+02 4.86643284e+01 -2.61137509e+02 | -2.58415934e+02 4.86643284e+01 -2.61137509e+02 5 1.73215950e+01 -5.25878200e+00 -1.41623299e+01 | 1.73215950e+01 -5.25878200e+00 -1.41623299e+01 6 3.11960748e+02 6.68807779e+01 2.30816022e+02 | 3.11960748e+02 6.68807779e+01 2.30816022e+02 7 -2.18434985e+01 -2.16049339e+01 -1.00838697e+01 | -2.18434985e+01 -2.16049339e+01 -1.00838697e+01 8 -4.74218274e+01 -9.51603548e+00 -1.12973378e+01 | -4.74218274e+01 -9.51603548e+00 -1.12973378e+01 9 2.73657541e+01 2.87080213e+01 -1.48114791e+01 | 2.73657541e+01 2.87080213e+01 -1.48114791e+01 10 1.94206274e+01 5.01857080e+00 1.89426872e+01 | 1.94206274e+01 5.01857080e+00 1.89426872e+01 11 -1.27986548e+01 1.88616908e+01 -6.88386897e+00 | -1.27986548e+01 1.88616908e+01 -6.88386897e+00 12 -2.57983274e+01 -2.35010802e+01 -3.88524705e+01 | -2.57983274e+01 -2.35010802e+01 -3.88524705e+01 13 4.67602051e+01 -4.69048601e+00 -4.02708316e+01 | 4.67602051e+01 -4.69048601e+00 -4.02708316e+01 14 4.34150714e+01 2.75501186e+00 -2.53649298e+01 | 4.34150714e+01 2.75501186e+00 -2.53649298e+01 15 -5.97664577e+01 -8.76977394e+01 5.76588494e+01 | -5.97664577e+01 -8.76977394e+01 5.76588494e+01 16 -4.29144481e+01 -1.69592736e+01 -4.20095262e+01 | -4.29144481e+01 -1.69592736e+01 -4.20095262e+01 17 1.14673557e+01 -5.75667599e+00 3.99536264e+00 | 1.14673557e+01 -5.75667599e+00 3.99536264e+00 18 2.86819126e+01 2.17931824e+00 3.29424705e+01 | 2.86819126e+01 2.17931824e+00 3.29424705e+01 19 -7.22491351e-01 2.37900530e+01 2.61077097e+01 | -7.22491351e-01 2.37900530e+01 2.61077097e+01 20 1.68425803e+02 3.93102607e+00 1.50960362e+02 | 1.68425803e+02 3.93102607e+00 1.50960362e+02 21 2.49463311e+01 -1.74154935e+01 -4.09855640e+00 | 2.49463311e+01 -1.74154935e+01 -4.09855640e+00 22 3.77911139e+01 2.76159300e+01 9.22971647e+00 | 3.77911139e+01 2.76159300e+01 9.22971647e+00 23 2.62667766e+00 -4.91728954e+00 6.56137042e+00 | 2.62667766e+00 -4.91728954e+00 6.56137042e+00 24 -2.12610100e+01 -1.92833399e+01 5.44097154e+00 | -2.12610100e+01 -1.92833399e+01 5.44097154e+00 25 6.74750741e+00 -2.57040858e+01 -5.22599558e+00 | 6.74750741e+00 -2.57040858e+01 -5.22599558e+00 26 2.85957187e+00 9.73845469e+00 1.34039029e+01 | 2.85957187e+00 9.73845469e+00 1.34039029e+01 27 -3.57671985e+01 -1.10403768e+01 1.86800724e+01 | -3.57671985e+01 -1.10403768e+01 1.86800724e+01 28 -5.49733877e+01 1.34285714e+01 2.90910185e+01 | -5.49733877e+01 1.34285714e+01 2.90910185e+01 29 2.08185999e+01 2.70928556e+01 1.16798920e+01 | 2.08185999e+01 2.70928556e+01 1.16798920e+01 30 2.04893988e+01 4.20558383e+00 2.29645486e+01 | 2.04893988e+01 4.20558383e+00 2.29645486e+01 31 -2.58019140e+01 -3.47157949e+01 2.27391590e+01 | -2.58019140e+01 -3.47157949e+01 2.27391590e+01 32 -9.28951223e+00 2.12630573e+00 -5.32725435e+00 | -9.28951223e+00 2.12630573e+00 -5.32725435e+00 33 1.19099837e+01 -2.31109235e+01 -2.65975654e+01 | 1.19099837e+01 -2.31109235e+01 -2.65975654e+01 34 -1.70254070e+02 2.99433431e+01 -1.59041261e+02 | -1.70254070e+02 2.99433431e+01 -1.59041261e+02 35 -1.59795248e+01 -3.76753240e+00 3.95067065e+00 | -1.59795248e+01 -3.76753240e+00 3.95067065e+00 36 -2.58415934e+02 4.86643284e+01 -2.61137509e+02 | -2.58415934e+02 4.86643284e+01 -2.61137509e+02 37 1.73215950e+01 -5.25878200e+00 -1.41623299e+01 | 1.73215950e+01 -5.25878200e+00 -1.41623299e+01 38 3.11960748e+02 6.68807779e+01 2.30816022e+02 | 3.11960748e+02 6.68807779e+01 2.30816022e+02 39 -2.18434985e+01 -2.16049339e+01 -1.00838697e+01 | -2.18434985e+01 -2.16049339e+01 -1.00838697e+01 40 -4.74218274e+01 -9.51603548e+00 -1.12973378e+01 | -4.74218274e+01 -9.51603548e+00 -1.12973378e+01 41 2.73657541e+01 2.87080213e+01 -1.48114791e+01 | 2.73657541e+01 2.87080213e+01 -1.48114791e+01 42 1.94206274e+01 5.01857080e+00 1.89426872e+01 | 1.94206274e+01 5.01857080e+00 1.89426872e+01 43 -1.27986548e+01 1.88616908e+01 -6.88386897e+00 | -1.27986548e+01 1.88616908e+01 -6.88386897e+00 44 -2.57983274e+01 -2.35010802e+01 -3.88524705e+01 | -2.57983274e+01 -2.35010802e+01 -3.88524705e+01 45 4.67602051e+01 -4.69048601e+00 -4.02708316e+01 | 4.67602051e+01 -4.69048601e+00 -4.02708316e+01 46 4.34150714e+01 2.75501186e+00 -2.53649298e+01 | 4.34150714e+01 2.75501186e+00 -2.53649298e+01 47 -5.97664577e+01 -8.76977394e+01 5.76588494e+01 | -5.97664577e+01 -8.76977394e+01 5.76588494e+01 48 -4.29144481e+01 -1.69592736e+01 -4.20095262e+01 | -4.29144481e+01 -1.69592736e+01 -4.20095262e+01 49 1.14673557e+01 -5.75667599e+00 3.99536264e+00 | 1.14673557e+01 -5.75667599e+00 3.99536264e+00 50 2.86819126e+01 2.17931824e+00 3.29424705e+01 | 2.86819126e+01 2.17931824e+00 3.29424705e+01 51 -7.22491351e-01 2.37900530e+01 2.61077097e+01 | -7.22491351e-01 2.37900530e+01 2.61077097e+01 52 1.68425803e+02 3.93102607e+00 1.50960362e+02 | 1.68425803e+02 3.93102607e+00 1.50960362e+02 53 2.49463311e+01 -1.74154935e+01 -4.09855640e+00 | 2.49463311e+01 -1.74154935e+01 -4.09855640e+00 54 3.77911139e+01 2.76159300e+01 9.22971647e+00 | 3.77911139e+01 2.76159300e+01 9.22971647e+00 55 2.62667766e+00 -4.91728954e+00 6.56137042e+00 | 2.62667766e+00 -4.91728954e+00 6.56137042e+00 56 -2.12610100e+01 -1.92833399e+01 5.44097154e+00 | -2.12610100e+01 -1.92833399e+01 5.44097154e+00 57 6.74750741e+00 -2.57040858e+01 -5.22599558e+00 | 6.74750741e+00 -2.57040858e+01 -5.22599558e+00 58 2.85957187e+00 9.73845469e+00 1.34039029e+01 | 2.85957187e+00 9.73845469e+00 1.34039029e+01 59 -3.57671985e+01 -1.10403768e+01 1.86800724e+01 | -3.57671985e+01 -1.10403768e+01 1.86800724e+01 60 -5.49733877e+01 1.34285714e+01 2.90910185e+01 | -5.49733877e+01 1.34285714e+01 2.90910185e+01 61 2.08185999e+01 2.70928556e+01 1.16798920e+01 | 2.08185999e+01 2.70928556e+01 1.16798920e+01 62 2.04893988e+01 4.20558383e+00 2.29645486e+01 | 2.04893988e+01 4.20558383e+00 2.29645486e+01 63 -2.58019140e+01 -3.47157949e+01 2.27391590e+01 | -2.58019140e+01 -3.47157949e+01 2.27391590e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = FFT (Configuration in file "config-AgAlAuCuNiPdPt-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)) = 518.222908387 2^p V(r_1,...,r_N) = 518.222908387 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 -1.10404983e+01 -1.48296956e+01 -3.69680046e+00 | -1.10404983e+01 -1.48296956e+01 -3.69680046e+00 1 1.22040059e+01 4.45128747e+01 -4.84365881e+01 | 1.22040059e+01 4.45128747e+01 -4.84365881e+01 2 -3.20780227e+00 -5.35316551e+01 4.40307382e+01 | -3.20780227e+00 -5.35316551e+01 4.40307382e+01 3 -2.96225934e+01 1.27657005e+01 1.71255768e+01 | -2.96225934e+01 1.27657005e+01 1.71255768e+01 4 -5.37218983e+00 -1.22338292e+01 -4.16366830e+01 | -5.37218983e+00 -1.22338292e+01 -4.16366830e+01 5 2.01149658e+01 -7.51164224e-01 -2.21250975e+01 | 2.01149658e+01 -7.51164224e-01 -2.21250975e+01 6 2.59966959e+01 -2.03528970e+01 3.30769401e+01 | 2.59966959e+01 -2.03528970e+01 3.30769401e+01 7 7.66917370e+00 1.50996415e+00 -6.82632345e+00 | 7.66917370e+00 1.50996415e+00 -6.82632345e+00 8 -1.49479750e+01 1.18918036e+01 5.67875630e+00 | -1.49479750e+01 1.18918036e+01 5.67875630e+00 9 9.37871525e+00 9.84046549e+00 -1.79081011e+01 | 9.37871525e+00 9.84046549e+00 -1.79081011e+01 10 -3.39304976e+00 -1.66703149e+01 -1.01220462e+00 | -3.39304976e+00 -1.66703149e+01 -1.01220462e+00 11 -2.43197897e+01 1.57670149e+01 1.57374936e+01 | -2.43197897e+01 1.57670149e+01 1.57374936e+01 12 -9.97222135e+01 -8.00239635e+01 -7.03490471e+00 | -9.97222135e+01 -8.00239635e+01 -7.03490471e+00 13 9.40860221e+01 9.69448796e+01 9.27449244e+00 | 9.40860221e+01 9.69448796e+01 9.27449244e+00 14 1.69657790e+01 3.83030094e+00 2.82339665e+01 | 1.69657790e+01 3.83030094e+00 2.82339665e+01 15 1.47939891e+01 2.42123746e+01 1.37035506e+01 | 1.47939891e+01 2.42123746e+01 1.37035506e+01 16 -8.42747434e+00 -1.60893202e+01 1.11161049e+01 | -8.42747434e+00 -1.60893202e+01 1.11161049e+01 17 -1.26903308e+02 1.07163131e+02 -4.93262658e+01 | -1.26903308e+02 1.07163131e+02 -4.93262658e+01 18 -1.42710378e-01 -2.06397746e+01 5.18820963e+00 | -1.42710378e-01 -2.06397746e+01 5.18820963e+00 19 -1.33566292e+01 -1.33127041e+01 -7.51221510e+00 | -1.33566292e+01 -1.33127041e+01 -7.51221510e+00 20 9.29390077e+01 -1.43296960e+02 -7.79188989e+00 | 9.29390077e+01 -1.43296960e+02 -7.79188989e+00 21 4.10840068e+00 1.57410726e+01 -6.09311730e+00 | 4.10840068e+00 1.57410726e+01 -6.09311730e+00 22 7.37338460e+00 -1.82809734e+01 9.44813967e+00 | 7.37338460e+00 -1.82809734e+01 9.44813967e+00 23 4.42040400e+01 3.37707745e+00 6.27752000e+01 | 4.42040400e+01 3.37707745e+00 6.27752000e+01 24 -5.41163797e+00 6.54540494e+00 -1.41302560e+01 | -5.41163797e+00 6.54540494e+00 -1.41302560e+01 25 9.51628179e+01 1.74035108e+01 -1.24530858e+02 | 9.51628179e+01 1.74035108e+01 -1.24530858e+02 26 -1.46090955e+01 1.65752362e+01 1.47298111e+01 | -1.46090955e+01 1.65752362e+01 1.47298111e+01 27 -1.01647914e+02 6.50595797e+00 1.17593377e+02 | -1.01647914e+02 6.50595797e+00 1.17593377e+02 28 1.82396322e+01 1.22272595e+01 2.66433643e+00 | 1.82396322e+01 1.22272595e+01 2.66433643e+00 29 1.50803843e+01 9.92445382e+01 -6.83443883e+01 | 1.50803843e+01 9.92445382e+01 -6.83443883e+01 30 1.06164550e+01 -1.20892418e+02 3.80443466e+01 | 1.06164550e+01 -1.20892418e+02 3.80443466e+01 31 -2.68085882e+01 2.48471024e+01 -2.01534566e+00 | -2.68085882e+01 2.48471024e+01 -2.01534566e+00 32 -1.10404983e+01 -1.48296956e+01 -3.69680046e+00 | -1.10404983e+01 -1.48296956e+01 -3.69680046e+00 33 1.22040059e+01 4.45128747e+01 -4.84365881e+01 | 1.22040059e+01 4.45128747e+01 -4.84365881e+01 34 -3.20780227e+00 -5.35316551e+01 4.40307382e+01 | -3.20780227e+00 -5.35316551e+01 4.40307382e+01 35 -2.96225934e+01 1.27657005e+01 1.71255768e+01 | -2.96225934e+01 1.27657005e+01 1.71255768e+01 36 -5.37218983e+00 -1.22338292e+01 -4.16366830e+01 | -5.37218983e+00 -1.22338292e+01 -4.16366830e+01 37 2.01149658e+01 -7.51164224e-01 -2.21250975e+01 | 2.01149658e+01 -7.51164224e-01 -2.21250975e+01 38 2.59966959e+01 -2.03528970e+01 3.30769401e+01 | 2.59966959e+01 -2.03528970e+01 3.30769401e+01 39 7.66917370e+00 1.50996415e+00 -6.82632345e+00 | 7.66917370e+00 1.50996415e+00 -6.82632345e+00 40 -1.49479750e+01 1.18918036e+01 5.67875630e+00 | -1.49479750e+01 1.18918036e+01 5.67875630e+00 41 9.37871525e+00 9.84046549e+00 -1.79081011e+01 | 9.37871525e+00 9.84046549e+00 -1.79081011e+01 42 -3.39304976e+00 -1.66703149e+01 -1.01220462e+00 | -3.39304976e+00 -1.66703149e+01 -1.01220462e+00 43 -2.43197897e+01 1.57670149e+01 1.57374936e+01 | -2.43197897e+01 1.57670149e+01 1.57374936e+01 44 -9.97222135e+01 -8.00239635e+01 -7.03490471e+00 | -9.97222135e+01 -8.00239635e+01 -7.03490471e+00 45 9.40860221e+01 9.69448796e+01 9.27449244e+00 | 9.40860221e+01 9.69448796e+01 9.27449244e+00 46 1.69657790e+01 3.83030094e+00 2.82339665e+01 | 1.69657790e+01 3.83030094e+00 2.82339665e+01 47 1.47939891e+01 2.42123746e+01 1.37035506e+01 | 1.47939891e+01 2.42123746e+01 1.37035506e+01 48 -8.42747434e+00 -1.60893202e+01 1.11161049e+01 | -8.42747434e+00 -1.60893202e+01 1.11161049e+01 49 -1.26903308e+02 1.07163131e+02 -4.93262658e+01 | -1.26903308e+02 1.07163131e+02 -4.93262658e+01 50 -1.42710378e-01 -2.06397746e+01 5.18820963e+00 | -1.42710378e-01 -2.06397746e+01 5.18820963e+00 51 -1.33566292e+01 -1.33127041e+01 -7.51221510e+00 | -1.33566292e+01 -1.33127041e+01 -7.51221510e+00 52 9.29390077e+01 -1.43296960e+02 -7.79188989e+00 | 9.29390077e+01 -1.43296960e+02 -7.79188989e+00 53 4.10840068e+00 1.57410726e+01 -6.09311730e+00 | 4.10840068e+00 1.57410726e+01 -6.09311730e+00 54 7.37338460e+00 -1.82809734e+01 9.44813967e+00 | 7.37338460e+00 -1.82809734e+01 9.44813967e+00 55 4.42040400e+01 3.37707745e+00 6.27752000e+01 | 4.42040400e+01 3.37707745e+00 6.27752000e+01 56 -5.41163797e+00 6.54540494e+00 -1.41302560e+01 | -5.41163797e+00 6.54540494e+00 -1.41302560e+01 57 9.51628179e+01 1.74035108e+01 -1.24530858e+02 | 9.51628179e+01 1.74035108e+01 -1.24530858e+02 58 -1.46090955e+01 1.65752362e+01 1.47298111e+01 | -1.46090955e+01 1.65752362e+01 1.47298111e+01 59 -1.01647914e+02 6.50595797e+00 1.17593377e+02 | -1.01647914e+02 6.50595797e+00 1.17593377e+02 60 1.82396322e+01 1.22272595e+01 2.66433643e+00 | 1.82396322e+01 1.22272595e+01 2.66433643e+00 61 1.50803843e+01 9.92445382e+01 -6.83443883e+01 | 1.50803843e+01 9.92445382e+01 -6.83443883e+01 62 1.06164550e+01 -1.20892418e+02 3.80443466e+01 | 1.06164550e+01 -1.20892418e+02 3.80443466e+01 63 -2.68085882e+01 2.48471024e+01 -2.01534566e+00 | -2.68085882e+01 2.48471024e+01 -2.01534566e+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.