!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 Supported species : Cr Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 44.6444305858323 2^p V(r_1,...,r_N) = 44.64443058583231 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 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 | 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 1 -1.91287996e+01 1.01762431e+01 3.18284044e+00 | -1.91287996e+01 1.01762431e+01 3.18284044e+00 2 -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 | -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 3 1.15050705e+01 7.29624673e+00 6.77307322e+00 | 1.15050705e+01 7.29624673e+00 6.77307322e+00 4 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 | 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 5 -1.91287996e+01 1.01762431e+01 3.18284044e+00 | -1.91287996e+01 1.01762431e+01 3.18284044e+00 6 -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 | -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 7 1.15050705e+01 7.29624673e+00 6.77307322e+00 | 1.15050705e+01 7.29624673e+00 6.77307322e+00 8 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 | 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 9 -1.91287996e+01 1.01762431e+01 3.18284044e+00 | -1.91287996e+01 1.01762431e+01 3.18284044e+00 10 -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 | -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 11 1.15050705e+01 7.29624673e+00 6.77307322e+00 | 1.15050705e+01 7.29624673e+00 6.77307322e+00 12 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 | 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 13 -1.91287996e+01 1.01762431e+01 3.18284044e+00 | -1.91287996e+01 1.01762431e+01 3.18284044e+00 14 -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 | -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 15 1.15050705e+01 7.29624673e+00 6.77307322e+00 | 1.15050705e+01 7.29624673e+00 6.77307322e+00 16 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 | 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 17 -1.91287996e+01 1.01762431e+01 3.18284044e+00 | -1.91287996e+01 1.01762431e+01 3.18284044e+00 18 -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 | -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 19 1.15050705e+01 7.29624673e+00 6.77307322e+00 | 1.15050705e+01 7.29624673e+00 6.77307322e+00 20 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 | 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 21 -1.91287996e+01 1.01762431e+01 3.18284044e+00 | -1.91287996e+01 1.01762431e+01 3.18284044e+00 22 -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 | -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 23 1.15050705e+01 7.29624673e+00 6.77307322e+00 | 1.15050705e+01 7.29624673e+00 6.77307322e+00 24 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 | 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 25 -1.91287996e+01 1.01762431e+01 3.18284044e+00 | -1.91287996e+01 1.01762431e+01 3.18284044e+00 26 -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 | -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 27 1.15050705e+01 7.29624673e+00 6.77307322e+00 | 1.15050705e+01 7.29624673e+00 6.77307322e+00 28 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 | 1.07943948e+01 -1.57009311e+01 -4.05627286e+00 29 -1.91287996e+01 1.01762431e+01 3.18284044e+00 | -1.91287996e+01 1.01762431e+01 3.18284044e+00 30 -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 | -3.17066563e+00 -1.77155870e+00 -5.89964080e+00 31 1.15050705e+01 7.29624673e+00 6.77307322e+00 | 1.15050705e+01 7.29624673e+00 6.77307322e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 5.464471116911556 2^p V(r_1,...,r_N) = 5.464471116911571 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 -8.89163080e+00 -1.02503999e+01 -9.63444430e+00 | -8.89163080e+00 -1.02503999e+01 -9.63444430e+00 1 1.28031985e+01 1.25430047e+01 -1.44057950e+01 | 1.28031985e+01 1.25430047e+01 -1.44057950e+01 2 4.90225265e+00 -2.11003256e+00 1.13330542e+01 | 4.90225265e+00 -2.11003256e+00 1.13330542e+01 3 -8.81382032e+00 -1.82572266e-01 1.27071851e+01 | -8.81382032e+00 -1.82572266e-01 1.27071851e+01 4 -8.89163080e+00 -1.02503999e+01 -9.63444430e+00 | -8.89163080e+00 -1.02503999e+01 -9.63444430e+00 5 1.28031985e+01 1.25430047e+01 -1.44057950e+01 | 1.28031985e+01 1.25430047e+01 -1.44057950e+01 6 4.90225265e+00 -2.11003256e+00 1.13330542e+01 | 4.90225265e+00 -2.11003256e+00 1.13330542e+01 7 -8.81382032e+00 -1.82572266e-01 1.27071851e+01 | -8.81382032e+00 -1.82572266e-01 1.27071851e+01 8 -8.89163080e+00 -1.02503999e+01 -9.63444430e+00 | -8.89163080e+00 -1.02503999e+01 -9.63444430e+00 9 1.28031985e+01 1.25430047e+01 -1.44057950e+01 | 1.28031985e+01 1.25430047e+01 -1.44057950e+01 10 4.90225265e+00 -2.11003256e+00 1.13330542e+01 | 4.90225265e+00 -2.11003256e+00 1.13330542e+01 11 -8.81382032e+00 -1.82572266e-01 1.27071851e+01 | -8.81382032e+00 -1.82572266e-01 1.27071851e+01 12 -8.89163080e+00 -1.02503999e+01 -9.63444430e+00 | -8.89163080e+00 -1.02503999e+01 -9.63444430e+00 13 1.28031985e+01 1.25430047e+01 -1.44057950e+01 | 1.28031985e+01 1.25430047e+01 -1.44057950e+01 14 4.90225265e+00 -2.11003256e+00 1.13330542e+01 | 4.90225265e+00 -2.11003256e+00 1.13330542e+01 15 -8.81382032e+00 -1.82572266e-01 1.27071851e+01 | -8.81382032e+00 -1.82572266e-01 1.27071851e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 37.542156430471266 2^p V(r_1,...,r_N) = 37.54215643047126 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 -1.72303447e+01 -1.49845052e+01 1.00928114e+01 | -1.72303447e+01 -1.49845052e+01 1.00928114e+01 1 1.74807322e+01 1.85121377e+01 1.26327909e+01 | 1.74807322e+01 1.85121377e+01 1.26327909e+01 2 1.84982546e+01 -2.28716307e+01 -1.45979232e+01 | 1.84982546e+01 -2.28716307e+01 -1.45979232e+01 3 -1.87486422e+01 1.93439981e+01 -8.12767907e+00 | -1.87486422e+01 1.93439981e+01 -8.12767907e+00 4 -1.72303447e+01 -1.49845052e+01 1.00928114e+01 | -1.72303447e+01 -1.49845052e+01 1.00928114e+01 5 1.74807322e+01 1.85121377e+01 1.26327909e+01 | 1.74807322e+01 1.85121377e+01 1.26327909e+01 6 1.84982546e+01 -2.28716307e+01 -1.45979232e+01 | 1.84982546e+01 -2.28716307e+01 -1.45979232e+01 7 -1.87486422e+01 1.93439981e+01 -8.12767907e+00 | -1.87486422e+01 1.93439981e+01 -8.12767907e+00 8 -1.72303447e+01 -1.49845052e+01 1.00928114e+01 | -1.72303447e+01 -1.49845052e+01 1.00928114e+01 9 1.74807322e+01 1.85121377e+01 1.26327909e+01 | 1.74807322e+01 1.85121377e+01 1.26327909e+01 10 1.84982546e+01 -2.28716307e+01 -1.45979232e+01 | 1.84982546e+01 -2.28716307e+01 -1.45979232e+01 11 -1.87486422e+01 1.93439981e+01 -8.12767907e+00 | -1.87486422e+01 1.93439981e+01 -8.12767907e+00 12 -1.72303447e+01 -1.49845052e+01 1.00928114e+01 | -1.72303447e+01 -1.49845052e+01 1.00928114e+01 13 1.74807322e+01 1.85121377e+01 1.26327909e+01 | 1.74807322e+01 1.85121377e+01 1.26327909e+01 14 1.84982546e+01 -2.28716307e+01 -1.45979232e+01 | 1.84982546e+01 -2.28716307e+01 -1.45979232e+01 15 -1.87486422e+01 1.93439981e+01 -8.12767907e+00 | -1.87486422e+01 1.93439981e+01 -8.12767907e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.661274240593538 2^p V(r_1,...,r_N) = -5.661274240593539 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 -7.19060220e+00 -1.07009339e+01 -3.97895970e+00 | -7.19060220e+00 -1.07009339e+01 -3.97895970e+00 1 4.46819106e+00 1.15693047e+01 -5.21445763e+00 | 4.46819106e+00 1.15693047e+01 -5.21445763e+00 2 -2.33540156e+00 -8.44857036e+00 5.14536456e+00 | -2.33540156e+00 -8.44857036e+00 5.14536456e+00 3 5.05781269e+00 7.58019950e+00 4.04805277e+00 | 5.05781269e+00 7.58019950e+00 4.04805277e+00 4 -7.19060220e+00 -1.07009339e+01 -3.97895970e+00 | -7.19060220e+00 -1.07009339e+01 -3.97895970e+00 5 4.46819106e+00 1.15693047e+01 -5.21445763e+00 | 4.46819106e+00 1.15693047e+01 -5.21445763e+00 6 -2.33540156e+00 -8.44857036e+00 5.14536456e+00 | -2.33540156e+00 -8.44857036e+00 5.14536456e+00 7 5.05781269e+00 7.58019950e+00 4.04805277e+00 | 5.05781269e+00 7.58019950e+00 4.04805277e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 40.81858322401522 2^p V(r_1,...,r_N) = 40.81858322401521 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 -2.12096648e+01 -1.78229795e+01 -3.97223363e+00 | -2.12096648e+01 -1.78229795e+01 -3.97223363e+00 1 2.27685518e+01 1.75409288e+01 -1.24772122e+01 | 2.27685518e+01 1.75409288e+01 -1.24772122e+01 2 1.76904694e+01 -1.17620233e+01 1.28972541e+01 | 1.76904694e+01 -1.17620233e+01 1.28972541e+01 3 -1.92493564e+01 1.20440740e+01 3.55219173e+00 | -1.92493564e+01 1.20440740e+01 3.55219173e+00 4 -2.12096648e+01 -1.78229795e+01 -3.97223363e+00 | -2.12096648e+01 -1.78229795e+01 -3.97223363e+00 5 2.27685518e+01 1.75409288e+01 -1.24772122e+01 | 2.27685518e+01 1.75409288e+01 -1.24772122e+01 6 1.76904694e+01 -1.17620233e+01 1.28972541e+01 | 1.76904694e+01 -1.17620233e+01 1.28972541e+01 7 -1.92493564e+01 1.20440740e+01 3.55219173e+00 | -1.92493564e+01 1.20440740e+01 3.55219173e+00 8 -2.12096648e+01 -1.78229795e+01 -3.97223363e+00 | -2.12096648e+01 -1.78229795e+01 -3.97223363e+00 9 2.27685518e+01 1.75409288e+01 -1.24772122e+01 | 2.27685518e+01 1.75409288e+01 -1.24772122e+01 10 1.76904694e+01 -1.17620233e+01 1.28972541e+01 | 1.76904694e+01 -1.17620233e+01 1.28972541e+01 11 -1.92493564e+01 1.20440740e+01 3.55219173e+00 | -1.92493564e+01 1.20440740e+01 3.55219173e+00 12 -2.12096648e+01 -1.78229795e+01 -3.97223363e+00 | -2.12096648e+01 -1.78229795e+01 -3.97223363e+00 13 2.27685518e+01 1.75409288e+01 -1.24772122e+01 | 2.27685518e+01 1.75409288e+01 -1.24772122e+01 14 1.76904694e+01 -1.17620233e+01 1.28972541e+01 | 1.76904694e+01 -1.17620233e+01 1.28972541e+01 15 -1.92493564e+01 1.20440740e+01 3.55219173e+00 | -1.92493564e+01 1.20440740e+01 3.55219173e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 20.213059477038225 2^p V(r_1,...,r_N) = 20.213059477038207 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 -1.74672796e+01 -1.66941130e+01 -1.65453959e+01 | -1.74672796e+01 -1.66941130e+01 -1.65453959e+01 1 2.40875638e+01 8.14994836e+00 -1.58485722e+01 | 2.40875638e+01 8.14994836e+00 -1.58485722e+01 2 1.10903853e+01 2.63033847e+00 1.07103349e+01 | 1.10903853e+01 2.63033847e+00 1.07103349e+01 3 -1.77106695e+01 5.91382618e+00 2.16836332e+01 | -1.77106695e+01 5.91382618e+00 2.16836332e+01 4 -1.74672796e+01 -1.66941130e+01 -1.65453959e+01 | -1.74672796e+01 -1.66941130e+01 -1.65453959e+01 5 2.40875638e+01 8.14994836e+00 -1.58485722e+01 | 2.40875638e+01 8.14994836e+00 -1.58485722e+01 6 1.10903853e+01 2.63033847e+00 1.07103349e+01 | 1.10903853e+01 2.63033847e+00 1.07103349e+01 7 -1.77106695e+01 5.91382618e+00 2.16836332e+01 | -1.77106695e+01 5.91382618e+00 2.16836332e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 41.791416756674195 2^p V(r_1,...,r_N) = 41.791416756674195 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 -2.23826081e+01 -2.06496211e+01 8.80732805e+00 | -2.23826081e+01 -2.06496211e+01 8.80732805e+00 1 2.30098537e+01 2.05994474e+01 -1.19174349e+01 | 2.30098537e+01 2.05994474e+01 -1.19174349e+01 2 2.90954581e+01 -2.33719340e+01 -1.88952064e+00 | 2.90954581e+01 -2.33719340e+01 -1.88952064e+00 3 -2.97227037e+01 2.34221077e+01 4.99962749e+00 | -2.97227037e+01 2.34221077e+01 4.99962749e+00 4 -2.23826081e+01 -2.06496211e+01 8.80732805e+00 | -2.23826081e+01 -2.06496211e+01 8.80732805e+00 5 2.30098537e+01 2.05994474e+01 -1.19174349e+01 | 2.30098537e+01 2.05994474e+01 -1.19174349e+01 6 2.90954581e+01 -2.33719340e+01 -1.88952064e+00 | 2.90954581e+01 -2.33719340e+01 -1.88952064e+00 7 -2.97227037e+01 2.34221077e+01 4.99962749e+00 | -2.97227037e+01 2.34221077e+01 4.99962749e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -46.925852485518185 2^p V(r_1,...,r_N) = -46.925852485518234 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 -3.45630482e+00 -2.15560324e+00 4.90737166e+00 | -3.45630482e+00 -2.15560324e+00 4.90737166e+00 1 -7.08695849e-01 -6.00663958e+00 6.17109513e+00 | -7.08695849e-01 -6.00663958e+00 6.17109513e+00 2 5.64833608e-02 3.80171114e+00 -7.89621412e+00 | 5.64833608e-02 3.80171114e+00 -7.89621412e+00 3 4.10851731e+00 4.36053167e+00 -3.18225267e+00 | 4.10851731e+00 4.36053167e+00 -3.18225267e+00 4 -3.45630482e+00 -2.15560324e+00 4.90737166e+00 | -3.45630482e+00 -2.15560324e+00 4.90737166e+00 5 -7.08695849e-01 -6.00663958e+00 6.17109513e+00 | -7.08695849e-01 -6.00663958e+00 6.17109513e+00 6 5.64833608e-02 3.80171114e+00 -7.89621412e+00 | 5.64833608e-02 3.80171114e+00 -7.89621412e+00 7 4.10851731e+00 4.36053167e+00 -3.18225267e+00 | 4.10851731e+00 4.36053167e+00 -3.18225267e+00 8 -3.45630482e+00 -2.15560324e+00 4.90737166e+00 | -3.45630482e+00 -2.15560324e+00 4.90737166e+00 9 -7.08695849e-01 -6.00663958e+00 6.17109513e+00 | -7.08695849e-01 -6.00663958e+00 6.17109513e+00 10 5.64833608e-02 3.80171114e+00 -7.89621412e+00 | 5.64833608e-02 3.80171114e+00 -7.89621412e+00 11 4.10851731e+00 4.36053167e+00 -3.18225267e+00 | 4.10851731e+00 4.36053167e+00 -3.18225267e+00 12 -3.45630482e+00 -2.15560324e+00 4.90737166e+00 | -3.45630482e+00 -2.15560324e+00 4.90737166e+00 13 -7.08695849e-01 -6.00663958e+00 6.17109513e+00 | -7.08695849e-01 -6.00663958e+00 6.17109513e+00 14 5.64833608e-02 3.80171114e+00 -7.89621412e+00 | 5.64833608e-02 3.80171114e+00 -7.89621412e+00 15 4.10851731e+00 4.36053167e+00 -3.18225267e+00 | 4.10851731e+00 4.36053167e+00 -3.18225267e+00 16 -3.45630482e+00 -2.15560324e+00 4.90737166e+00 | -3.45630482e+00 -2.15560324e+00 4.90737166e+00 17 -7.08695849e-01 -6.00663958e+00 6.17109513e+00 | -7.08695849e-01 -6.00663958e+00 6.17109513e+00 18 5.64833608e-02 3.80171114e+00 -7.89621412e+00 | 5.64833608e-02 3.80171114e+00 -7.89621412e+00 19 4.10851731e+00 4.36053167e+00 -3.18225267e+00 | 4.10851731e+00 4.36053167e+00 -3.18225267e+00 20 -3.45630482e+00 -2.15560324e+00 4.90737166e+00 | -3.45630482e+00 -2.15560324e+00 4.90737166e+00 21 -7.08695849e-01 -6.00663958e+00 6.17109513e+00 | -7.08695849e-01 -6.00663958e+00 6.17109513e+00 22 5.64833608e-02 3.80171114e+00 -7.89621412e+00 | 5.64833608e-02 3.80171114e+00 -7.89621412e+00 23 4.10851731e+00 4.36053167e+00 -3.18225267e+00 | 4.10851731e+00 4.36053167e+00 -3.18225267e+00 24 -3.45630482e+00 -2.15560324e+00 4.90737166e+00 | -3.45630482e+00 -2.15560324e+00 4.90737166e+00 25 -7.08695849e-01 -6.00663958e+00 6.17109513e+00 | -7.08695849e-01 -6.00663958e+00 6.17109513e+00 26 5.64833608e-02 3.80171114e+00 -7.89621412e+00 | 5.64833608e-02 3.80171114e+00 -7.89621412e+00 27 4.10851731e+00 4.36053167e+00 -3.18225267e+00 | 4.10851731e+00 4.36053167e+00 -3.18225267e+00 28 -3.45630482e+00 -2.15560324e+00 4.90737166e+00 | -3.45630482e+00 -2.15560324e+00 4.90737166e+00 29 -7.08695849e-01 -6.00663958e+00 6.17109513e+00 | -7.08695849e-01 -6.00663958e+00 6.17109513e+00 30 5.64833608e-02 3.80171114e+00 -7.89621412e+00 | 5.64833608e-02 3.80171114e+00 -7.89621412e+00 31 4.10851731e+00 4.36053167e+00 -3.18225267e+00 | 4.10851731e+00 4.36053167e+00 -3.18225267e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 33.876392669180795 2^p V(r_1,...,r_N) = 33.876392669180824 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 -2.22778086e+01 3.63076707e+01 -4.20330075e+01 | -2.22778086e+01 3.63076707e+01 -4.20330075e+01 1 1.61556813e+01 -2.18278952e+01 -1.45292202e+01 | 1.61556813e+01 -2.18278952e+01 -1.45292202e+01 2 1.22658867e+01 1.03737428e+01 2.72548495e+01 | 1.22658867e+01 1.03737428e+01 2.72548495e+01 3 -6.14375934e+00 -2.48535183e+01 2.93073782e+01 | -6.14375934e+00 -2.48535183e+01 2.93073782e+01 4 -2.22778086e+01 3.63076707e+01 -4.20330075e+01 | -2.22778086e+01 3.63076707e+01 -4.20330075e+01 5 1.61556813e+01 -2.18278952e+01 -1.45292202e+01 | 1.61556813e+01 -2.18278952e+01 -1.45292202e+01 6 1.22658867e+01 1.03737428e+01 2.72548495e+01 | 1.22658867e+01 1.03737428e+01 2.72548495e+01 7 -6.14375934e+00 -2.48535183e+01 2.93073782e+01 | -6.14375934e+00 -2.48535183e+01 2.93073782e+01 8 -2.22778086e+01 3.63076707e+01 -4.20330075e+01 | -2.22778086e+01 3.63076707e+01 -4.20330075e+01 9 1.61556813e+01 -2.18278952e+01 -1.45292202e+01 | 1.61556813e+01 -2.18278952e+01 -1.45292202e+01 10 1.22658867e+01 1.03737428e+01 2.72548495e+01 | 1.22658867e+01 1.03737428e+01 2.72548495e+01 11 -6.14375934e+00 -2.48535183e+01 2.93073782e+01 | -6.14375934e+00 -2.48535183e+01 2.93073782e+01 12 -2.22778086e+01 3.63076707e+01 -4.20330075e+01 | -2.22778086e+01 3.63076707e+01 -4.20330075e+01 13 1.61556813e+01 -2.18278952e+01 -1.45292202e+01 | 1.61556813e+01 -2.18278952e+01 -1.45292202e+01 14 1.22658867e+01 1.03737428e+01 2.72548495e+01 | 1.22658867e+01 1.03737428e+01 2.72548495e+01 15 -6.14375934e+00 -2.48535183e+01 2.93073782e+01 | -6.14375934e+00 -2.48535183e+01 2.93073782e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 85.3807333368896 2^p V(r_1,...,r_N) = 85.3807333368897 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 1.67353822e+01 -5.08442194e+01 -5.44907274e+01 | 1.67353822e+01 -5.08442194e+01 -5.44907274e+01 1 -8.27676437e+00 2.29026688e+01 1.67382311e+01 | -8.27676437e+00 2.29026688e+01 1.67382311e+01 2 -4.82141573e+01 -5.83885723e+01 4.02320622e+00 | -4.82141573e+01 -5.83885723e+01 4.02320622e+00 3 3.97555395e+01 8.63301229e+01 3.37292901e+01 | 3.97555395e+01 8.63301229e+01 3.37292901e+01 4 1.67353822e+01 -5.08442194e+01 -5.44907274e+01 | 1.67353822e+01 -5.08442194e+01 -5.44907274e+01 5 -8.27676437e+00 2.29026688e+01 1.67382311e+01 | -8.27676437e+00 2.29026688e+01 1.67382311e+01 6 -4.82141573e+01 -5.83885723e+01 4.02320622e+00 | -4.82141573e+01 -5.83885723e+01 4.02320622e+00 7 3.97555395e+01 8.63301229e+01 3.37292901e+01 | 3.97555395e+01 8.63301229e+01 3.37292901e+01 8 1.67353822e+01 -5.08442194e+01 -5.44907274e+01 | 1.67353822e+01 -5.08442194e+01 -5.44907274e+01 9 -8.27676437e+00 2.29026688e+01 1.67382311e+01 | -8.27676437e+00 2.29026688e+01 1.67382311e+01 10 -4.82141573e+01 -5.83885723e+01 4.02320622e+00 | -4.82141573e+01 -5.83885723e+01 4.02320622e+00 11 3.97555395e+01 8.63301229e+01 3.37292901e+01 | 3.97555395e+01 8.63301229e+01 3.37292901e+01 12 1.67353822e+01 -5.08442194e+01 -5.44907274e+01 | 1.67353822e+01 -5.08442194e+01 -5.44907274e+01 13 -8.27676437e+00 2.29026688e+01 1.67382311e+01 | -8.27676437e+00 2.29026688e+01 1.67382311e+01 14 -4.82141573e+01 -5.83885723e+01 4.02320622e+00 | -4.82141573e+01 -5.83885723e+01 4.02320622e+00 15 3.97555395e+01 8.63301229e+01 3.37292901e+01 | 3.97555395e+01 8.63301229e+01 3.37292901e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -14.01738340483143 2^p V(r_1,...,r_N) = -14.017383404831438 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 3.24001006e+00 -6.24909936e+00 -7.50438698e+00 | 3.24001006e+00 -6.24909936e+00 -7.50438698e+00 1 1.43917139e+00 3.74278027e+00 -7.26968726e+00 | 1.43917139e+00 3.74278027e+00 -7.26968726e+00 2 -3.10696912e+00 -2.72510993e+00 5.86709811e+00 | -3.10696912e+00 -2.72510993e+00 5.86709811e+00 3 -1.57221233e+00 5.23142902e+00 8.90697614e+00 | -1.57221233e+00 5.23142902e+00 8.90697614e+00 4 3.24001006e+00 -6.24909936e+00 -7.50438698e+00 | 3.24001006e+00 -6.24909936e+00 -7.50438698e+00 5 1.43917139e+00 3.74278027e+00 -7.26968726e+00 | 1.43917139e+00 3.74278027e+00 -7.26968726e+00 6 -3.10696912e+00 -2.72510993e+00 5.86709811e+00 | -3.10696912e+00 -2.72510993e+00 5.86709811e+00 7 -1.57221233e+00 5.23142902e+00 8.90697614e+00 | -1.57221233e+00 5.23142902e+00 8.90697614e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18.740246908827377 2^p V(r_1,...,r_N) = 18.740246908827388 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 -2.51371689e+01 -2.02404718e+00 -2.01646183e+01 | -2.51371689e+01 -2.02404718e+00 -2.01646183e+01 1 1.33156777e+01 -1.33642314e+01 -1.20957573e+01 | 1.33156777e+01 -1.33642314e+01 -1.20957573e+01 2 2.39342607e+01 9.96693009e+00 2.70889137e+01 | 2.39342607e+01 9.96693009e+00 2.70889137e+01 3 -1.21127695e+01 5.42134853e+00 5.17146190e+00 | -1.21127695e+01 5.42134853e+00 5.17146190e+00 4 -2.51371689e+01 -2.02404718e+00 -2.01646183e+01 | -2.51371689e+01 -2.02404718e+00 -2.01646183e+01 5 1.33156777e+01 -1.33642314e+01 -1.20957573e+01 | 1.33156777e+01 -1.33642314e+01 -1.20957573e+01 6 2.39342607e+01 9.96693009e+00 2.70889137e+01 | 2.39342607e+01 9.96693009e+00 2.70889137e+01 7 -1.21127695e+01 5.42134853e+00 5.17146190e+00 | -1.21127695e+01 5.42134853e+00 5.17146190e+00 8 -2.51371689e+01 -2.02404718e+00 -2.01646183e+01 | -2.51371689e+01 -2.02404718e+00 -2.01646183e+01 9 1.33156777e+01 -1.33642314e+01 -1.20957573e+01 | 1.33156777e+01 -1.33642314e+01 -1.20957573e+01 10 2.39342607e+01 9.96693009e+00 2.70889137e+01 | 2.39342607e+01 9.96693009e+00 2.70889137e+01 11 -1.21127695e+01 5.42134853e+00 5.17146190e+00 | -1.21127695e+01 5.42134853e+00 5.17146190e+00 12 -2.51371689e+01 -2.02404718e+00 -2.01646183e+01 | -2.51371689e+01 -2.02404718e+00 -2.01646183e+01 13 1.33156777e+01 -1.33642314e+01 -1.20957573e+01 | 1.33156777e+01 -1.33642314e+01 -1.20957573e+01 14 2.39342607e+01 9.96693009e+00 2.70889137e+01 | 2.39342607e+01 9.96693009e+00 2.70889137e+01 15 -1.21127695e+01 5.42134853e+00 5.17146190e+00 | -1.21127695e+01 5.42134853e+00 5.17146190e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.723332084214201 2^p V(r_1,...,r_N) = -3.7233320842141944 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 -7.98316352e+00 -1.46815614e+01 -1.64297045e+01 | -7.98316352e+00 -1.46815614e+01 -1.64297045e+01 1 1.47945740e+01 4.85431705e+00 -5.75142915e+00 | 1.47945740e+01 4.85431705e+00 -5.75142915e+00 2 6.78620164e+00 1.41321191e+00 7.76845307e+00 | 6.78620164e+00 1.41321191e+00 7.76845307e+00 3 -1.35976122e+01 8.41403243e+00 1.44126805e+01 | -1.35976122e+01 8.41403243e+00 1.44126805e+01 4 -7.98316352e+00 -1.46815614e+01 -1.64297045e+01 | -7.98316352e+00 -1.46815614e+01 -1.64297045e+01 5 1.47945740e+01 4.85431705e+00 -5.75142915e+00 | 1.47945740e+01 4.85431705e+00 -5.75142915e+00 6 6.78620164e+00 1.41321191e+00 7.76845307e+00 | 6.78620164e+00 1.41321191e+00 7.76845307e+00 7 -1.35976122e+01 8.41403243e+00 1.44126805e+01 | -1.35976122e+01 8.41403243e+00 1.44126805e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.8991687737123562 2^p V(r_1,...,r_N) = -1.8991687737123633 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 -9.35043003e+00 -1.39774050e+01 -6.84851686e+00 | -9.35043003e+00 -1.39774050e+01 -6.84851686e+00 1 5.71526490e+00 7.71341651e+00 -1.48435089e+00 | 5.71526490e+00 7.71341651e+00 -1.48435089e+00 2 2.07542742e+01 -1.06289320e+01 5.31490917e+00 | 2.07542742e+01 -1.06289320e+01 5.31490917e+00 3 -1.71191090e+01 1.68929204e+01 3.01795858e+00 | -1.71191090e+01 1.68929204e+01 3.01795858e+00 4 -9.35043003e+00 -1.39774050e+01 -6.84851686e+00 | -9.35043003e+00 -1.39774050e+01 -6.84851686e+00 5 5.71526490e+00 7.71341651e+00 -1.48435089e+00 | 5.71526490e+00 7.71341651e+00 -1.48435089e+00 6 2.07542742e+01 -1.06289320e+01 5.31490917e+00 | 2.07542742e+01 -1.06289320e+01 5.31490917e+00 7 -1.71191090e+01 1.68929204e+01 3.01795858e+00 | -1.71191090e+01 1.68929204e+01 3.01795858e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TTT (Configuration in file "config-CrFe-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)) = 81.6327802149811 2^p V(r_1,...,r_N) = 81.63278021498121 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 1.02767679e+01 -2.38541462e+01 -3.09654997e+01 | 1.02767679e+01 -2.38541462e+01 -3.09654997e+01 1 -1.22149894e+01 -3.05402899e+01 2.99366601e+01 | -1.22149894e+01 -3.05402899e+01 2.99366601e+01 2 -9.76175110e+00 2.58072531e+01 -1.96902791e+01 | -9.76175110e+00 2.58072531e+01 -1.96902791e+01 3 1.16999727e+01 2.85871830e+01 2.07191187e+01 | 1.16999727e+01 2.85871830e+01 2.07191187e+01 4 1.02767679e+01 -2.38541462e+01 -3.09654997e+01 | 1.02767679e+01 -2.38541462e+01 -3.09654997e+01 5 -1.22149894e+01 -3.05402899e+01 2.99366601e+01 | -1.22149894e+01 -3.05402899e+01 2.99366601e+01 6 -9.76175110e+00 2.58072531e+01 -1.96902791e+01 | -9.76175110e+00 2.58072531e+01 -1.96902791e+01 7 1.16999727e+01 2.85871830e+01 2.07191187e+01 | 1.16999727e+01 2.85871830e+01 2.07191187e+01 8 1.02767679e+01 -2.38541462e+01 -3.09654997e+01 | 1.02767679e+01 -2.38541462e+01 -3.09654997e+01 9 -1.22149894e+01 -3.05402899e+01 2.99366601e+01 | -1.22149894e+01 -3.05402899e+01 2.99366601e+01 10 -9.76175110e+00 2.58072531e+01 -1.96902791e+01 | -9.76175110e+00 2.58072531e+01 -1.96902791e+01 11 1.16999727e+01 2.85871830e+01 2.07191187e+01 | 1.16999727e+01 2.85871830e+01 2.07191187e+01 12 1.02767679e+01 -2.38541462e+01 -3.09654997e+01 | 1.02767679e+01 -2.38541462e+01 -3.09654997e+01 13 -1.22149894e+01 -3.05402899e+01 2.99366601e+01 | -1.22149894e+01 -3.05402899e+01 2.99366601e+01 14 -9.76175110e+00 2.58072531e+01 -1.96902791e+01 | -9.76175110e+00 2.58072531e+01 -1.96902791e+01 15 1.16999727e+01 2.85871830e+01 2.07191187e+01 | 1.16999727e+01 2.85871830e+01 2.07191187e+01 16 1.02767679e+01 -2.38541462e+01 -3.09654997e+01 | 1.02767679e+01 -2.38541462e+01 -3.09654997e+01 17 -1.22149894e+01 -3.05402899e+01 2.99366601e+01 | -1.22149894e+01 -3.05402899e+01 2.99366601e+01 18 -9.76175110e+00 2.58072531e+01 -1.96902791e+01 | -9.76175110e+00 2.58072531e+01 -1.96902791e+01 19 1.16999727e+01 2.85871830e+01 2.07191187e+01 | 1.16999727e+01 2.85871830e+01 2.07191187e+01 20 1.02767679e+01 -2.38541462e+01 -3.09654997e+01 | 1.02767679e+01 -2.38541462e+01 -3.09654997e+01 21 -1.22149894e+01 -3.05402899e+01 2.99366601e+01 | -1.22149894e+01 -3.05402899e+01 2.99366601e+01 22 -9.76175110e+00 2.58072531e+01 -1.96902791e+01 | -9.76175110e+00 2.58072531e+01 -1.96902791e+01 23 1.16999727e+01 2.85871830e+01 2.07191187e+01 | 1.16999727e+01 2.85871830e+01 2.07191187e+01 24 1.02767679e+01 -2.38541462e+01 -3.09654997e+01 | 1.02767679e+01 -2.38541462e+01 -3.09654997e+01 25 -1.22149894e+01 -3.05402899e+01 2.99366601e+01 | -1.22149894e+01 -3.05402899e+01 2.99366601e+01 26 -9.76175110e+00 2.58072531e+01 -1.96902791e+01 | -9.76175110e+00 2.58072531e+01 -1.96902791e+01 27 1.16999727e+01 2.85871830e+01 2.07191187e+01 | 1.16999727e+01 2.85871830e+01 2.07191187e+01 28 1.02767679e+01 -2.38541462e+01 -3.09654997e+01 | 1.02767679e+01 -2.38541462e+01 -3.09654997e+01 29 -1.22149894e+01 -3.05402899e+01 2.99366601e+01 | -1.22149894e+01 -3.05402899e+01 2.99366601e+01 30 -9.76175110e+00 2.58072531e+01 -1.96902791e+01 | -9.76175110e+00 2.58072531e+01 -1.96902791e+01 31 1.16999727e+01 2.85871830e+01 2.07191187e+01 | 1.16999727e+01 2.85871830e+01 2.07191187e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TTF (Configuration in file "config-CrFe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.004746058673647281 2^p V(r_1,...,r_N) = 0.004746058673649895 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 1.25221789e+01 1.10604746e+01 -1.00143691e+01 | 1.25221789e+01 1.10604746e+01 -1.00143691e+01 1 -2.38235547e+01 -6.88296360e+00 -1.69205607e+01 | -2.38235547e+01 -6.88296360e+00 -1.69205607e+01 2 -3.39518916e+00 -2.04459001e+00 4.89582799e+00 | -3.39518916e+00 -2.04459001e+00 4.89582799e+00 3 1.46965649e+01 -2.13292103e+00 2.20391018e+01 | 1.46965649e+01 -2.13292103e+00 2.20391018e+01 4 1.25221789e+01 1.10604746e+01 -1.00143691e+01 | 1.25221789e+01 1.10604746e+01 -1.00143691e+01 5 -2.38235547e+01 -6.88296360e+00 -1.69205607e+01 | -2.38235547e+01 -6.88296360e+00 -1.69205607e+01 6 -3.39518916e+00 -2.04459001e+00 4.89582799e+00 | -3.39518916e+00 -2.04459001e+00 4.89582799e+00 7 1.46965649e+01 -2.13292103e+00 2.20391018e+01 | 1.46965649e+01 -2.13292103e+00 2.20391018e+01 8 1.25221789e+01 1.10604746e+01 -1.00143691e+01 | 1.25221789e+01 1.10604746e+01 -1.00143691e+01 9 -2.38235547e+01 -6.88296360e+00 -1.69205607e+01 | -2.38235547e+01 -6.88296360e+00 -1.69205607e+01 10 -3.39518916e+00 -2.04459001e+00 4.89582799e+00 | -3.39518916e+00 -2.04459001e+00 4.89582799e+00 11 1.46965649e+01 -2.13292103e+00 2.20391018e+01 | 1.46965649e+01 -2.13292103e+00 2.20391018e+01 12 1.25221789e+01 1.10604746e+01 -1.00143691e+01 | 1.25221789e+01 1.10604746e+01 -1.00143691e+01 13 -2.38235547e+01 -6.88296360e+00 -1.69205607e+01 | -2.38235547e+01 -6.88296360e+00 -1.69205607e+01 14 -3.39518916e+00 -2.04459001e+00 4.89582799e+00 | -3.39518916e+00 -2.04459001e+00 4.89582799e+00 15 1.46965649e+01 -2.13292103e+00 2.20391018e+01 | 1.46965649e+01 -2.13292103e+00 2.20391018e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TFT (Configuration in file "config-CrFe-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)) = -20.878690618586173 2^p V(r_1,...,r_N) = -20.878690618586226 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 1.08779509e+01 -9.36885960e+00 -9.47696468e+00 | 1.08779509e+01 -9.36885960e+00 -9.47696468e+00 1 -2.45602103e+00 8.53545946e+00 -2.44965963e-01 | -2.45602103e+00 8.53545946e+00 -2.44965963e-01 2 -6.65912474e+00 -7.67818795e+00 9.10372015e+00 | -6.65912474e+00 -7.67818795e+00 9.10372015e+00 3 -1.76280518e+00 8.51158809e+00 6.18210495e-01 | -1.76280518e+00 8.51158809e+00 6.18210495e-01 4 1.08779509e+01 -9.36885960e+00 -9.47696468e+00 | 1.08779509e+01 -9.36885960e+00 -9.47696468e+00 5 -2.45602103e+00 8.53545946e+00 -2.44965963e-01 | -2.45602103e+00 8.53545946e+00 -2.44965963e-01 6 -6.65912474e+00 -7.67818795e+00 9.10372015e+00 | -6.65912474e+00 -7.67818795e+00 9.10372015e+00 7 -1.76280518e+00 8.51158809e+00 6.18210495e-01 | -1.76280518e+00 8.51158809e+00 6.18210495e-01 8 1.08779509e+01 -9.36885960e+00 -9.47696468e+00 | 1.08779509e+01 -9.36885960e+00 -9.47696468e+00 9 -2.45602103e+00 8.53545946e+00 -2.44965963e-01 | -2.45602103e+00 8.53545946e+00 -2.44965963e-01 10 -6.65912474e+00 -7.67818795e+00 9.10372015e+00 | -6.65912474e+00 -7.67818795e+00 9.10372015e+00 11 -1.76280518e+00 8.51158809e+00 6.18210495e-01 | -1.76280518e+00 8.51158809e+00 6.18210495e-01 12 1.08779509e+01 -9.36885960e+00 -9.47696468e+00 | 1.08779509e+01 -9.36885960e+00 -9.47696468e+00 13 -2.45602103e+00 8.53545946e+00 -2.44965963e-01 | -2.45602103e+00 8.53545946e+00 -2.44965963e-01 14 -6.65912474e+00 -7.67818795e+00 9.10372015e+00 | -6.65912474e+00 -7.67818795e+00 9.10372015e+00 15 -1.76280518e+00 8.51158809e+00 6.18210495e-01 | -1.76280518e+00 8.51158809e+00 6.18210495e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TFF (Configuration in file "config-CrFe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10.447034624065374 2^p V(r_1,...,r_N) = 10.447034624065376 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 -5.54106248e+00 -1.41700925e+01 -2.72627337e+01 | -5.54106248e+00 -1.41700925e+01 -2.72627337e+01 1 -2.50479351e+00 8.32907604e+00 -8.45119761e+00 | -2.50479351e+00 8.32907604e+00 -8.45119761e+00 2 1.68588182e+00 -1.56212028e+01 1.35122381e+01 | 1.68588182e+00 -1.56212028e+01 1.35122381e+01 3 6.35997417e+00 2.14622192e+01 2.22016932e+01 | 6.35997417e+00 2.14622192e+01 2.22016932e+01 4 -5.54106248e+00 -1.41700925e+01 -2.72627337e+01 | -5.54106248e+00 -1.41700925e+01 -2.72627337e+01 5 -2.50479351e+00 8.32907604e+00 -8.45119761e+00 | -2.50479351e+00 8.32907604e+00 -8.45119761e+00 6 1.68588182e+00 -1.56212028e+01 1.35122381e+01 | 1.68588182e+00 -1.56212028e+01 1.35122381e+01 7 6.35997417e+00 2.14622192e+01 2.22016932e+01 | 6.35997417e+00 2.14622192e+01 2.22016932e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = FTT (Configuration in file "config-CrFe-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)) = 8.666465831518545 2^p V(r_1,...,r_N) = 8.666465831518547 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 -2.25031534e+01 -4.81091645e+00 -5.00246292e+00 | -2.25031534e+01 -4.81091645e+00 -5.00246292e+00 1 2.37886803e+01 5.51765598e+00 -4.98840188e+00 | 2.37886803e+01 5.51765598e+00 -4.98840188e+00 2 1.78683237e+01 -4.25669071e+00 7.10139937e+00 | 1.78683237e+01 -4.25669071e+00 7.10139937e+00 3 -1.91538506e+01 3.54995118e+00 2.88946543e+00 | -1.91538506e+01 3.54995118e+00 2.88946543e+00 4 -2.25031534e+01 -4.81091645e+00 -5.00246292e+00 | -2.25031534e+01 -4.81091645e+00 -5.00246292e+00 5 2.37886803e+01 5.51765598e+00 -4.98840188e+00 | 2.37886803e+01 5.51765598e+00 -4.98840188e+00 6 1.78683237e+01 -4.25669071e+00 7.10139937e+00 | 1.78683237e+01 -4.25669071e+00 7.10139937e+00 7 -1.91538506e+01 3.54995118e+00 2.88946543e+00 | -1.91538506e+01 3.54995118e+00 2.88946543e+00 8 -2.25031534e+01 -4.81091645e+00 -5.00246292e+00 | -2.25031534e+01 -4.81091645e+00 -5.00246292e+00 9 2.37886803e+01 5.51765598e+00 -4.98840188e+00 | 2.37886803e+01 5.51765598e+00 -4.98840188e+00 10 1.78683237e+01 -4.25669071e+00 7.10139937e+00 | 1.78683237e+01 -4.25669071e+00 7.10139937e+00 11 -1.91538506e+01 3.54995118e+00 2.88946543e+00 | -1.91538506e+01 3.54995118e+00 2.88946543e+00 12 -2.25031534e+01 -4.81091645e+00 -5.00246292e+00 | -2.25031534e+01 -4.81091645e+00 -5.00246292e+00 13 2.37886803e+01 5.51765598e+00 -4.98840188e+00 | 2.37886803e+01 5.51765598e+00 -4.98840188e+00 14 1.78683237e+01 -4.25669071e+00 7.10139937e+00 | 1.78683237e+01 -4.25669071e+00 7.10139937e+00 15 -1.91538506e+01 3.54995118e+00 2.88946543e+00 | -1.91538506e+01 3.54995118e+00 2.88946543e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = FTF (Configuration in file "config-CrFe-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)) = -5.23642792158885 2^p V(r_1,...,r_N) = -5.236427921588845 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 -1.28261530e+01 -4.91166552e+00 -1.17844138e+01 | -1.28261530e+01 -4.91166552e+00 -1.17844138e+01 1 8.10077593e+00 7.26438986e+00 -9.79755066e+00 | 8.10077593e+00 7.26438986e+00 -9.79755066e+00 2 1.05105255e+01 -6.01536557e+00 1.71317791e+01 | 1.05105255e+01 -6.01536557e+00 1.71317791e+01 3 -5.78514849e+00 3.66264123e+00 4.45018539e+00 | -5.78514849e+00 3.66264123e+00 4.45018539e+00 4 -1.28261530e+01 -4.91166552e+00 -1.17844138e+01 | -1.28261530e+01 -4.91166552e+00 -1.17844138e+01 5 8.10077593e+00 7.26438986e+00 -9.79755066e+00 | 8.10077593e+00 7.26438986e+00 -9.79755066e+00 6 1.05105255e+01 -6.01536557e+00 1.71317791e+01 | 1.05105255e+01 -6.01536557e+00 1.71317791e+01 7 -5.78514849e+00 3.66264123e+00 4.45018539e+00 | -5.78514849e+00 3.66264123e+00 4.45018539e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = FFT (Configuration in file "config-CrFe-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)) = -9.826946729630171 2^p V(r_1,...,r_N) = -9.826946729630174 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 -1.03843843e+01 -3.04984243e+00 -1.90087495e+00 | -1.03843843e+01 -3.04984243e+00 -1.90087495e+00 1 4.34323319e+00 2.14852869e+00 6.07662966e-02 | 4.34323319e+00 2.14852869e+00 6.07662966e-02 2 1.22965441e+01 -5.57243324e+00 1.62239958e+00 | 1.22965441e+01 -5.57243324e+00 1.62239958e+00 3 -6.25539300e+00 6.47374698e+00 2.17709065e-01 | -6.25539300e+00 6.47374698e+00 2.17709065e-01 4 -1.03843843e+01 -3.04984243e+00 -1.90087495e+00 | -1.03843843e+01 -3.04984243e+00 -1.90087495e+00 5 4.34323319e+00 2.14852869e+00 6.07662966e-02 | 4.34323319e+00 2.14852869e+00 6.07662966e-02 6 1.22965441e+01 -5.57243324e+00 1.62239958e+00 | 1.22965441e+01 -5.57243324e+00 1.62239958e+00 7 -6.25539300e+00 6.47374698e+00 2.17709065e-01 | -6.25539300e+00 6.47374698e+00 2.17709065e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.