Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-30 10:16:13) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 Supported species : Fe H O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ 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)) = -84.14453265377077 2^p V(r_1,...,r_N) = -84.14453265376277 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 4.05090675e+00 -2.83114482e+00 -4.21383099e+00 | 4.05090675e+00 -2.83114482e+00 -4.21383099e+00 1 -6.31874201e+00 1.93379395e+00 -5.87005846e+00 | -6.31874201e+00 1.93379395e+00 -5.87005846e+00 2 -2.33573412e+00 -6.18323082e-01 3.75980442e+00 | -2.33573412e+00 -6.18323082e-01 3.75980442e+00 3 4.60356938e+00 1.51567396e+00 6.32408503e+00 | 4.60356938e+00 1.51567396e+00 6.32408503e+00 4 4.05090675e+00 -2.83114482e+00 -4.21383099e+00 | 4.05090675e+00 -2.83114482e+00 -4.21383099e+00 5 -6.31874201e+00 1.93379395e+00 -5.87005846e+00 | -6.31874201e+00 1.93379395e+00 -5.87005846e+00 6 -2.33573412e+00 -6.18323082e-01 3.75980442e+00 | -2.33573412e+00 -6.18323082e-01 3.75980442e+00 7 4.60356938e+00 1.51567396e+00 6.32408503e+00 | 4.60356938e+00 1.51567396e+00 6.32408503e+00 8 4.05090675e+00 -2.83114482e+00 -4.21383099e+00 | 4.05090675e+00 -2.83114482e+00 -4.21383099e+00 9 -6.31874201e+00 1.93379395e+00 -5.87005846e+00 | -6.31874201e+00 1.93379395e+00 -5.87005846e+00 10 -2.33573412e+00 -6.18323082e-01 3.75980442e+00 | -2.33573412e+00 -6.18323082e-01 3.75980442e+00 11 4.60356938e+00 1.51567396e+00 6.32408503e+00 | 4.60356938e+00 1.51567396e+00 6.32408503e+00 12 4.05090675e+00 -2.83114482e+00 -4.21383099e+00 | 4.05090675e+00 -2.83114482e+00 -4.21383099e+00 13 -6.31874201e+00 1.93379395e+00 -5.87005846e+00 | -6.31874201e+00 1.93379395e+00 -5.87005846e+00 14 -2.33573412e+00 -6.18323082e-01 3.75980442e+00 | -2.33573412e+00 -6.18323082e-01 3.75980442e+00 15 4.60356938e+00 1.51567396e+00 6.32408503e+00 | 4.60356938e+00 1.51567396e+00 6.32408503e+00 16 4.05090675e+00 -2.83114482e+00 -4.21383099e+00 | 4.05090675e+00 -2.83114482e+00 -4.21383099e+00 17 -6.31874201e+00 1.93379395e+00 -5.87005846e+00 | -6.31874201e+00 1.93379395e+00 -5.87005846e+00 18 -2.33573412e+00 -6.18323082e-01 3.75980442e+00 | -2.33573412e+00 -6.18323082e-01 3.75980442e+00 19 4.60356938e+00 1.51567396e+00 6.32408503e+00 | 4.60356938e+00 1.51567396e+00 6.32408503e+00 20 4.05090675e+00 -2.83114482e+00 -4.21383099e+00 | 4.05090675e+00 -2.83114482e+00 -4.21383099e+00 21 -6.31874201e+00 1.93379395e+00 -5.87005846e+00 | -6.31874201e+00 1.93379395e+00 -5.87005846e+00 22 -2.33573412e+00 -6.18323082e-01 3.75980442e+00 | -2.33573412e+00 -6.18323082e-01 3.75980442e+00 23 4.60356938e+00 1.51567396e+00 6.32408503e+00 | 4.60356938e+00 1.51567396e+00 6.32408503e+00 24 4.05090675e+00 -2.83114482e+00 -4.21383099e+00 | 4.05090675e+00 -2.83114482e+00 -4.21383099e+00 25 -6.31874201e+00 1.93379395e+00 -5.87005846e+00 | -6.31874201e+00 1.93379395e+00 -5.87005846e+00 26 -2.33573412e+00 -6.18323082e-01 3.75980442e+00 | -2.33573412e+00 -6.18323082e-01 3.75980442e+00 27 4.60356938e+00 1.51567396e+00 6.32408503e+00 | 4.60356938e+00 1.51567396e+00 6.32408503e+00 28 4.05090675e+00 -2.83114482e+00 -4.21383099e+00 | 4.05090675e+00 -2.83114482e+00 -4.21383099e+00 29 -6.31874201e+00 1.93379395e+00 -5.87005846e+00 | -6.31874201e+00 1.93379395e+00 -5.87005846e+00 30 -2.33573412e+00 -6.18323082e-01 3.75980442e+00 | -2.33573412e+00 -6.18323082e-01 3.75980442e+00 31 4.60356938e+00 1.51567396e+00 6.32408503e+00 | 4.60356938e+00 1.51567396e+00 6.32408503e+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)) = -25.92670580862883 2^p V(r_1,...,r_N) = -25.926705808628473 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 6.89358068e+00 -1.55065226e+00 -8.68766605e+00 | 6.89358068e+00 -1.55065226e+00 -8.68766605e+00 1 -4.11232393e+00 1.76122190e+00 -6.04313925e+00 | -4.11232393e+00 1.76122190e+00 -6.04313925e+00 2 -4.77233422e+00 -2.24254442e+00 9.40190651e+00 | -4.77233422e+00 -2.24254442e+00 9.40190651e+00 3 1.99107746e+00 2.03197477e+00 5.32889878e+00 | 1.99107746e+00 2.03197477e+00 5.32889878e+00 4 6.89358068e+00 -1.55065226e+00 -8.68766605e+00 | 6.89358068e+00 -1.55065226e+00 -8.68766605e+00 5 -4.11232393e+00 1.76122190e+00 -6.04313925e+00 | -4.11232393e+00 1.76122190e+00 -6.04313925e+00 6 -4.77233422e+00 -2.24254442e+00 9.40190651e+00 | -4.77233422e+00 -2.24254442e+00 9.40190651e+00 7 1.99107746e+00 2.03197477e+00 5.32889878e+00 | 1.99107746e+00 2.03197477e+00 5.32889878e+00 8 6.89358068e+00 -1.55065226e+00 -8.68766605e+00 | 6.89358068e+00 -1.55065226e+00 -8.68766605e+00 9 -4.11232393e+00 1.76122190e+00 -6.04313925e+00 | -4.11232393e+00 1.76122190e+00 -6.04313925e+00 10 -4.77233422e+00 -2.24254442e+00 9.40190651e+00 | -4.77233422e+00 -2.24254442e+00 9.40190651e+00 11 1.99107746e+00 2.03197477e+00 5.32889878e+00 | 1.99107746e+00 2.03197477e+00 5.32889878e+00 12 6.89358068e+00 -1.55065226e+00 -8.68766605e+00 | 6.89358068e+00 -1.55065226e+00 -8.68766605e+00 13 -4.11232393e+00 1.76122190e+00 -6.04313925e+00 | -4.11232393e+00 1.76122190e+00 -6.04313925e+00 14 -4.77233422e+00 -2.24254442e+00 9.40190651e+00 | -4.77233422e+00 -2.24254442e+00 9.40190651e+00 15 1.99107746e+00 2.03197477e+00 5.32889878e+00 | 1.99107746e+00 2.03197477e+00 5.32889878e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -22.491544902191233 2^p V(r_1,...,r_N) = -22.49154490219143 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 5.17721158e+00 -7.47691794e+00 -3.41349118e+00 | 5.17721158e+00 -7.47691794e+00 -3.41349118e+00 1 -5.46466149e+00 7.09774814e+00 -1.28302084e+00 | -5.46466149e+00 7.09774814e+00 -1.28302084e+00 2 -5.99148139e+00 -7.53294008e+00 2.28333528e+00 | -5.99148139e+00 -7.53294008e+00 2.28333528e+00 3 6.27893130e+00 7.91210988e+00 2.41317674e+00 | 6.27893130e+00 7.91210988e+00 2.41317674e+00 4 5.17721158e+00 -7.47691794e+00 -3.41349118e+00 | 5.17721158e+00 -7.47691794e+00 -3.41349118e+00 5 -5.46466149e+00 7.09774814e+00 -1.28302084e+00 | -5.46466149e+00 7.09774814e+00 -1.28302084e+00 6 -5.99148139e+00 -7.53294008e+00 2.28333528e+00 | -5.99148139e+00 -7.53294008e+00 2.28333528e+00 7 6.27893130e+00 7.91210988e+00 2.41317674e+00 | 6.27893130e+00 7.91210988e+00 2.41317674e+00 8 5.17721158e+00 -7.47691794e+00 -3.41349118e+00 | 5.17721158e+00 -7.47691794e+00 -3.41349118e+00 9 -5.46466149e+00 7.09774814e+00 -1.28302084e+00 | -5.46466149e+00 7.09774814e+00 -1.28302084e+00 10 -5.99148139e+00 -7.53294008e+00 2.28333528e+00 | -5.99148139e+00 -7.53294008e+00 2.28333528e+00 11 6.27893130e+00 7.91210988e+00 2.41317674e+00 | 6.27893130e+00 7.91210988e+00 2.41317674e+00 12 5.17721158e+00 -7.47691794e+00 -3.41349118e+00 | 5.17721158e+00 -7.47691794e+00 -3.41349118e+00 13 -5.46466149e+00 7.09774814e+00 -1.28302084e+00 | -5.46466149e+00 7.09774814e+00 -1.28302084e+00 14 -5.99148139e+00 -7.53294008e+00 2.28333528e+00 | -5.99148139e+00 -7.53294008e+00 2.28333528e+00 15 6.27893130e+00 7.91210988e+00 2.41317674e+00 | 6.27893130e+00 7.91210988e+00 2.41317674e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -8.086112459364676 2^p V(r_1,...,r_N) = -8.086112459364703 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 3.19642054e+00 -7.13387845e+00 -5.41929281e+00 | 3.19642054e+00 -7.13387845e+00 -5.41929281e+00 1 -3.96071202e+00 6.35950291e+00 -5.36215236e+00 | -3.96071202e+00 6.35950291e+00 -5.36215236e+00 2 -3.43089938e+00 -5.84776158e+00 5.50311541e+00 | -3.43089938e+00 -5.84776158e+00 5.50311541e+00 3 4.19519086e+00 6.62213712e+00 5.27832976e+00 | 4.19519086e+00 6.62213712e+00 5.27832976e+00 4 3.19642054e+00 -7.13387845e+00 -5.41929281e+00 | 3.19642054e+00 -7.13387845e+00 -5.41929281e+00 5 -3.96071202e+00 6.35950291e+00 -5.36215236e+00 | -3.96071202e+00 6.35950291e+00 -5.36215236e+00 6 -3.43089938e+00 -5.84776158e+00 5.50311541e+00 | -3.43089938e+00 -5.84776158e+00 5.50311541e+00 7 4.19519086e+00 6.62213712e+00 5.27832976e+00 | 4.19519086e+00 6.62213712e+00 5.27832976e+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)) = -26.316769329685872 2^p V(r_1,...,r_N) = -26.316769329685794 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 -5.12984992e+00 -7.22986229e-01 -1.12348292e+00 | -5.12984992e+00 -7.22986229e-01 -1.12348292e+00 1 5.63910751e+00 -4.02013803e+00 2.39726415e+00 | 5.63910751e+00 -4.02013803e+00 2.39726415e+00 2 5.69960760e+00 4.60383716e+00 -4.02022799e+00 | 5.69960760e+00 4.60383716e+00 -4.02022799e+00 3 -6.20886520e+00 1.39287095e-01 2.74644677e+00 | -6.20886520e+00 1.39287095e-01 2.74644677e+00 4 -5.12984992e+00 -7.22986229e-01 -1.12348292e+00 | -5.12984992e+00 -7.22986229e-01 -1.12348292e+00 5 5.63910751e+00 -4.02013803e+00 2.39726415e+00 | 5.63910751e+00 -4.02013803e+00 2.39726415e+00 6 5.69960760e+00 4.60383716e+00 -4.02022799e+00 | 5.69960760e+00 4.60383716e+00 -4.02022799e+00 7 -6.20886520e+00 1.39287095e-01 2.74644677e+00 | -6.20886520e+00 1.39287095e-01 2.74644677e+00 8 -5.12984992e+00 -7.22986229e-01 -1.12348292e+00 | -5.12984992e+00 -7.22986229e-01 -1.12348292e+00 9 5.63910751e+00 -4.02013803e+00 2.39726415e+00 | 5.63910751e+00 -4.02013803e+00 2.39726415e+00 10 5.69960760e+00 4.60383716e+00 -4.02022799e+00 | 5.69960760e+00 4.60383716e+00 -4.02022799e+00 11 -6.20886520e+00 1.39287095e-01 2.74644677e+00 | -6.20886520e+00 1.39287095e-01 2.74644677e+00 12 -5.12984992e+00 -7.22986229e-01 -1.12348292e+00 | -5.12984992e+00 -7.22986229e-01 -1.12348292e+00 13 5.63910751e+00 -4.02013803e+00 2.39726415e+00 | 5.63910751e+00 -4.02013803e+00 2.39726415e+00 14 5.69960760e+00 4.60383716e+00 -4.02022799e+00 | 5.69960760e+00 4.60383716e+00 -4.02022799e+00 15 -6.20886520e+00 1.39287095e-01 2.74644677e+00 | -6.20886520e+00 1.39287095e-01 2.74644677e+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)) = -4.600448609094726 2^p V(r_1,...,r_N) = -4.60044860909472 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 -8.94430226e+00 -8.85580672e-01 -7.45403111e+00 | -8.94430226e+00 -8.85580672e-01 -7.45403111e+00 1 6.21740988e+00 3.65250535e+00 -6.73719885e+00 | 6.21740988e+00 3.65250535e+00 -6.73719885e+00 2 8.45443276e+00 -1.27210957e+00 8.35630527e+00 | 8.45443276e+00 -1.27210957e+00 8.35630527e+00 3 -5.72754038e+00 -1.49481511e+00 5.83492469e+00 | -5.72754038e+00 -1.49481511e+00 5.83492469e+00 4 -8.94430226e+00 -8.85580672e-01 -7.45403111e+00 | -8.94430226e+00 -8.85580672e-01 -7.45403111e+00 5 6.21740988e+00 3.65250535e+00 -6.73719885e+00 | 6.21740988e+00 3.65250535e+00 -6.73719885e+00 6 8.45443276e+00 -1.27210957e+00 8.35630527e+00 | 8.45443276e+00 -1.27210957e+00 8.35630527e+00 7 -5.72754038e+00 -1.49481511e+00 5.83492469e+00 | -5.72754038e+00 -1.49481511e+00 5.83492469e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.83473914575533 2^p V(r_1,...,r_N) = 0.834739145755334 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 -6.98204059e+00 -7.10639574e+00 4.51819040e-01 | -6.98204059e+00 -7.10639574e+00 4.51819040e-01 1 8.34874588e+00 8.03641000e+00 -4.91037982e+00 | 8.34874588e+00 8.03641000e+00 -4.91037982e+00 2 9.72904850e+00 -9.79438477e+00 2.44228776e+00 | 9.72904850e+00 -9.79438477e+00 2.44228776e+00 3 -1.10957538e+01 8.86437050e+00 2.01627302e+00 | -1.10957538e+01 8.86437050e+00 2.01627302e+00 4 -6.98204059e+00 -7.10639574e+00 4.51819040e-01 | -6.98204059e+00 -7.10639574e+00 4.51819040e-01 5 8.34874588e+00 8.03641000e+00 -4.91037982e+00 | 8.34874588e+00 8.03641000e+00 -4.91037982e+00 6 9.72904850e+00 -9.79438477e+00 2.44228776e+00 | 9.72904850e+00 -9.79438477e+00 2.44228776e+00 7 -1.10957538e+01 8.86437050e+00 2.01627302e+00 | -1.10957538e+01 8.86437050e+00 2.01627302e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.11864203661135787 2^p V(r_1,...,r_N) = 0.11864203661136047 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 -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 | -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 1 -4.78870574e-03 6.06083920e-02 4.11679765e-02 | -4.78870574e-03 6.06083920e-02 4.11679765e-02 2 -5.71408161e-02 4.14177244e-02 -1.73001115e-02 | -5.71408161e-02 4.14177244e-02 -1.73001115e-02 3 7.40421192e-02 3.43658469e-02 -2.33318359e-03 | 7.40421192e-02 3.43658469e-02 -2.33318359e-03 4 -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 | -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 5 -4.78870574e-03 6.06083920e-02 4.11679765e-02 | -4.78870574e-03 6.06083920e-02 4.11679765e-02 6 -5.71408161e-02 4.14177244e-02 -1.73001115e-02 | -5.71408161e-02 4.14177244e-02 -1.73001115e-02 7 7.40421192e-02 3.43658469e-02 -2.33318359e-03 | 7.40421192e-02 3.43658469e-02 -2.33318359e-03 8 -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 | -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 9 -4.78870574e-03 6.06083920e-02 4.11679765e-02 | -4.78870574e-03 6.06083920e-02 4.11679765e-02 10 -5.71408161e-02 4.14177244e-02 -1.73001115e-02 | -5.71408161e-02 4.14177244e-02 -1.73001115e-02 11 7.40421192e-02 3.43658469e-02 -2.33318359e-03 | 7.40421192e-02 3.43658469e-02 -2.33318359e-03 12 -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 | -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 13 -4.78870574e-03 6.06083920e-02 4.11679765e-02 | -4.78870574e-03 6.06083920e-02 4.11679765e-02 14 -5.71408161e-02 4.14177244e-02 -1.73001115e-02 | -5.71408161e-02 4.14177244e-02 -1.73001115e-02 15 7.40421192e-02 3.43658469e-02 -2.33318359e-03 | 7.40421192e-02 3.43658469e-02 -2.33318359e-03 16 -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 | -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 17 -4.78870574e-03 6.06083920e-02 4.11679765e-02 | -4.78870574e-03 6.06083920e-02 4.11679765e-02 18 -5.71408161e-02 4.14177244e-02 -1.73001115e-02 | -5.71408161e-02 4.14177244e-02 -1.73001115e-02 19 7.40421192e-02 3.43658469e-02 -2.33318359e-03 | 7.40421192e-02 3.43658469e-02 -2.33318359e-03 20 -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 | -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 21 -4.78870574e-03 6.06083920e-02 4.11679765e-02 | -4.78870574e-03 6.06083920e-02 4.11679765e-02 22 -5.71408161e-02 4.14177244e-02 -1.73001115e-02 | -5.71408161e-02 4.14177244e-02 -1.73001115e-02 23 7.40421192e-02 3.43658469e-02 -2.33318359e-03 | 7.40421192e-02 3.43658469e-02 -2.33318359e-03 24 -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 | -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 25 -4.78870574e-03 6.06083920e-02 4.11679765e-02 | -4.78870574e-03 6.06083920e-02 4.11679765e-02 26 -5.71408161e-02 4.14177244e-02 -1.73001115e-02 | -5.71408161e-02 4.14177244e-02 -1.73001115e-02 27 7.40421192e-02 3.43658469e-02 -2.33318359e-03 | 7.40421192e-02 3.43658469e-02 -2.33318359e-03 28 -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 | -1.21125973e-02 -1.36391963e-01 -2.15346814e-02 29 -4.78870574e-03 6.06083920e-02 4.11679765e-02 | -4.78870574e-03 6.06083920e-02 4.11679765e-02 30 -5.71408161e-02 4.14177244e-02 -1.73001115e-02 | -5.71408161e-02 4.14177244e-02 -1.73001115e-02 31 7.40421192e-02 3.43658469e-02 -2.33318359e-03 | 7.40421192e-02 3.43658469e-02 -2.33318359e-03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-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)) = -2.20644808306989 2^p V(r_1,...,r_N) = -2.206448083069891 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 -4.01643083e-03 1.07068817e-01 -9.13936911e-02 | -4.01643083e-03 1.07068817e-01 -9.13936911e-02 1 -2.62708091e+00 -2.61184771e-01 2.74552096e+00 | -2.62708091e+00 -2.61184771e-01 2.74552096e+00 2 -5.22476659e-03 3.75931292e-01 -1.94343606e-01 | -5.22476659e-03 3.75931292e-01 -1.94343606e-01 3 2.63632211e+00 -2.21815339e-01 -2.45978367e+00 | 2.63632211e+00 -2.21815339e-01 -2.45978367e+00 4 -4.01643083e-03 1.07068817e-01 -9.13936911e-02 | -4.01643083e-03 1.07068817e-01 -9.13936911e-02 5 -2.62708091e+00 -2.61184771e-01 2.74552096e+00 | -2.62708091e+00 -2.61184771e-01 2.74552096e+00 6 -5.22476659e-03 3.75931292e-01 -1.94343606e-01 | -5.22476659e-03 3.75931292e-01 -1.94343606e-01 7 2.63632211e+00 -2.21815339e-01 -2.45978367e+00 | 2.63632211e+00 -2.21815339e-01 -2.45978367e+00 8 -4.01643083e-03 1.07068817e-01 -9.13936911e-02 | -4.01643083e-03 1.07068817e-01 -9.13936911e-02 9 -2.62708091e+00 -2.61184771e-01 2.74552096e+00 | -2.62708091e+00 -2.61184771e-01 2.74552096e+00 10 -5.22476659e-03 3.75931292e-01 -1.94343606e-01 | -5.22476659e-03 3.75931292e-01 -1.94343606e-01 11 2.63632211e+00 -2.21815339e-01 -2.45978367e+00 | 2.63632211e+00 -2.21815339e-01 -2.45978367e+00 12 -4.01643083e-03 1.07068817e-01 -9.13936911e-02 | -4.01643083e-03 1.07068817e-01 -9.13936911e-02 13 -2.62708091e+00 -2.61184771e-01 2.74552096e+00 | -2.62708091e+00 -2.61184771e-01 2.74552096e+00 14 -5.22476659e-03 3.75931292e-01 -1.94343606e-01 | -5.22476659e-03 3.75931292e-01 -1.94343606e-01 15 2.63632211e+00 -2.21815339e-01 -2.45978367e+00 | 2.63632211e+00 -2.21815339e-01 -2.45978367e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.27520768980868143 2^p V(r_1,...,r_N) = -0.27520768980868326 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 3.35204111e-01 1.85710859e-01 2.21125985e-01 | 3.35204111e-01 1.85710859e-01 2.21125985e-01 1 -1.46702975e+00 -1.31420217e-01 -7.90693183e-01 | -1.46702975e+00 -1.31420217e-01 -7.90693183e-01 2 1.38532791e-02 9.88972631e-02 -4.20574437e-01 | 1.38532791e-02 9.88972631e-02 -4.20574437e-01 3 1.11797236e+00 -1.53187906e-01 9.90141634e-01 | 1.11797236e+00 -1.53187906e-01 9.90141634e-01 4 3.35204111e-01 1.85710859e-01 2.21125985e-01 | 3.35204111e-01 1.85710859e-01 2.21125985e-01 5 -1.46702975e+00 -1.31420217e-01 -7.90693183e-01 | -1.46702975e+00 -1.31420217e-01 -7.90693183e-01 6 1.38532791e-02 9.88972631e-02 -4.20574437e-01 | 1.38532791e-02 9.88972631e-02 -4.20574437e-01 7 1.11797236e+00 -1.53187906e-01 9.90141634e-01 | 1.11797236e+00 -1.53187906e-01 9.90141634e-01 8 3.35204111e-01 1.85710859e-01 2.21125985e-01 | 3.35204111e-01 1.85710859e-01 2.21125985e-01 9 -1.46702975e+00 -1.31420217e-01 -7.90693183e-01 | -1.46702975e+00 -1.31420217e-01 -7.90693183e-01 10 1.38532791e-02 9.88972631e-02 -4.20574437e-01 | 1.38532791e-02 9.88972631e-02 -4.20574437e-01 11 1.11797236e+00 -1.53187906e-01 9.90141634e-01 | 1.11797236e+00 -1.53187906e-01 9.90141634e-01 12 3.35204111e-01 1.85710859e-01 2.21125985e-01 | 3.35204111e-01 1.85710859e-01 2.21125985e-01 13 -1.46702975e+00 -1.31420217e-01 -7.90693183e-01 | -1.46702975e+00 -1.31420217e-01 -7.90693183e-01 14 1.38532791e-02 9.88972631e-02 -4.20574437e-01 | 1.38532791e-02 9.88972631e-02 -4.20574437e-01 15 1.11797236e+00 -1.53187906e-01 9.90141634e-01 | 1.11797236e+00 -1.53187906e-01 9.90141634e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-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)) = 0.08634866349123874 2^p V(r_1,...,r_N) = 0.0863486634912386 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 -4.45162988e-02 3.19560223e-02 6.64147158e-02 | -4.45162988e-02 3.19560223e-02 6.64147158e-02 1 -3.74625731e-01 -5.26100878e-02 3.45226985e-01 | -3.74625731e-01 -5.26100878e-02 3.45226985e-01 2 8.08309243e-02 -1.04006711e-01 1.60032739e-02 | 8.08309243e-02 -1.04006711e-01 1.60032739e-02 3 3.38311106e-01 1.24660776e-01 -4.27644974e-01 | 3.38311106e-01 1.24660776e-01 -4.27644974e-01 4 -4.45162988e-02 3.19560223e-02 6.64147158e-02 | -4.45162988e-02 3.19560223e-02 6.64147158e-02 5 -3.74625731e-01 -5.26100878e-02 3.45226985e-01 | -3.74625731e-01 -5.26100878e-02 3.45226985e-01 6 8.08309243e-02 -1.04006711e-01 1.60032739e-02 | 8.08309243e-02 -1.04006711e-01 1.60032739e-02 7 3.38311106e-01 1.24660776e-01 -4.27644974e-01 | 3.38311106e-01 1.24660776e-01 -4.27644974e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = 0.1901933196639771 2^p V(r_1,...,r_N) = 0.19019331966397698 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 -1.62679586e-01 6.28577570e-02 -1.12005338e-03 | -1.62679586e-01 6.28577570e-02 -1.12005338e-03 1 1.14190751e-01 1.30873213e-01 1.32208876e-01 | 1.14190751e-01 1.30873213e-01 1.32208876e-01 2 1.31530271e-01 -1.27197127e-01 -1.57411805e-01 | 1.31530271e-01 -1.27197127e-01 -1.57411805e-01 3 -8.30414357e-02 -6.65338427e-02 2.63229826e-02 | -8.30414357e-02 -6.65338427e-02 2.63229826e-02 4 -1.62679586e-01 6.28577570e-02 -1.12005338e-03 | -1.62679586e-01 6.28577570e-02 -1.12005338e-03 5 1.14190751e-01 1.30873213e-01 1.32208876e-01 | 1.14190751e-01 1.30873213e-01 1.32208876e-01 6 1.31530271e-01 -1.27197127e-01 -1.57411805e-01 | 1.31530271e-01 -1.27197127e-01 -1.57411805e-01 7 -8.30414357e-02 -6.65338427e-02 2.63229826e-02 | -8.30414357e-02 -6.65338427e-02 2.63229826e-02 8 -1.62679586e-01 6.28577570e-02 -1.12005338e-03 | -1.62679586e-01 6.28577570e-02 -1.12005338e-03 9 1.14190751e-01 1.30873213e-01 1.32208876e-01 | 1.14190751e-01 1.30873213e-01 1.32208876e-01 10 1.31530271e-01 -1.27197127e-01 -1.57411805e-01 | 1.31530271e-01 -1.27197127e-01 -1.57411805e-01 11 -8.30414357e-02 -6.65338427e-02 2.63229826e-02 | -8.30414357e-02 -6.65338427e-02 2.63229826e-02 12 -1.62679586e-01 6.28577570e-02 -1.12005338e-03 | -1.62679586e-01 6.28577570e-02 -1.12005338e-03 13 1.14190751e-01 1.30873213e-01 1.32208876e-01 | 1.14190751e-01 1.30873213e-01 1.32208876e-01 14 1.31530271e-01 -1.27197127e-01 -1.57411805e-01 | 1.31530271e-01 -1.27197127e-01 -1.57411805e-01 15 -8.30414357e-02 -6.65338427e-02 2.63229826e-02 | -8.30414357e-02 -6.65338427e-02 2.63229826e-02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = -1.0788133818023553 2^p V(r_1,...,r_N) = -1.0788133818023593 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 1.26720127e+00 4.58833454e-01 1.30624950e+00 | 1.26720127e+00 4.58833454e-01 1.30624950e+00 1 -1.00314361e+00 1.22756661e-01 9.52455850e-01 | -1.00314361e+00 1.22756661e-01 9.52455850e-01 2 -1.90649713e+00 1.49192481e-01 -1.47671537e+00 | -1.90649713e+00 1.49192481e-01 -1.47671537e+00 3 1.64243947e+00 -7.30782596e-01 -7.81989983e-01 | 1.64243947e+00 -7.30782596e-01 -7.81989983e-01 4 1.26720127e+00 4.58833454e-01 1.30624950e+00 | 1.26720127e+00 4.58833454e-01 1.30624950e+00 5 -1.00314361e+00 1.22756661e-01 9.52455850e-01 | -1.00314361e+00 1.22756661e-01 9.52455850e-01 6 -1.90649713e+00 1.49192481e-01 -1.47671537e+00 | -1.90649713e+00 1.49192481e-01 -1.47671537e+00 7 1.64243947e+00 -7.30782596e-01 -7.81989983e-01 | 1.64243947e+00 -7.30782596e-01 -7.81989983e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.2743228495573128 2^p V(r_1,...,r_N) = -0.2743228495573129 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 1.10843293e+00 1.18904801e-01 1.00425764e+00 | 1.10843293e+00 1.18904801e-01 1.00425764e+00 1 -8.16262001e-02 -1.07400846e-01 5.02069986e-01 | -8.16262001e-02 -1.07400846e-01 5.02069986e-01 2 -2.04070704e+00 5.84391802e-01 -8.66449695e-01 | -2.04070704e+00 5.84391802e-01 -8.66449695e-01 3 1.01390031e+00 -5.95895756e-01 -6.39877933e-01 | 1.01390031e+00 -5.95895756e-01 -6.39877933e-01 4 1.10843293e+00 1.18904801e-01 1.00425764e+00 | 1.10843293e+00 1.18904801e-01 1.00425764e+00 5 -8.16262001e-02 -1.07400846e-01 5.02069986e-01 | -8.16262001e-02 -1.07400846e-01 5.02069986e-01 6 -2.04070704e+00 5.84391802e-01 -8.66449695e-01 | -2.04070704e+00 5.84391802e-01 -8.66449695e-01 7 1.01390031e+00 -5.95895756e-01 -6.39877933e-01 | 1.01390031e+00 -5.95895756e-01 -6.39877933e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTT (Configuration in file "config-O-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)) = 54.661288069404534 2^p V(r_1,...,r_N) = 54.66128806940477 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 -1.76087564e+00 -3.74798423e+00 -9.24555693e-01 | -1.76087564e+00 -3.74798423e+00 -9.24555693e-01 1 1.89682113e+00 -8.35709925e-01 -3.05352110e-01 | 1.89682113e+00 -8.35709925e-01 -3.05352110e-01 2 -1.29768588e+00 4.07723966e+00 -3.05251382e-01 | -1.29768588e+00 4.07723966e+00 -3.05251382e-01 3 1.16174038e+00 5.06454500e-01 1.53515919e+00 | 1.16174038e+00 5.06454500e-01 1.53515919e+00 4 -1.76087564e+00 -3.74798423e+00 -9.24555693e-01 | -1.76087564e+00 -3.74798423e+00 -9.24555693e-01 5 1.89682113e+00 -8.35709925e-01 -3.05352110e-01 | 1.89682113e+00 -8.35709925e-01 -3.05352110e-01 6 -1.29768588e+00 4.07723966e+00 -3.05251382e-01 | -1.29768588e+00 4.07723966e+00 -3.05251382e-01 7 1.16174038e+00 5.06454500e-01 1.53515919e+00 | 1.16174038e+00 5.06454500e-01 1.53515919e+00 8 -1.76087564e+00 -3.74798423e+00 -9.24555693e-01 | -1.76087564e+00 -3.74798423e+00 -9.24555693e-01 9 1.89682113e+00 -8.35709925e-01 -3.05352110e-01 | 1.89682113e+00 -8.35709925e-01 -3.05352110e-01 10 -1.29768588e+00 4.07723966e+00 -3.05251382e-01 | -1.29768588e+00 4.07723966e+00 -3.05251382e-01 11 1.16174038e+00 5.06454500e-01 1.53515919e+00 | 1.16174038e+00 5.06454500e-01 1.53515919e+00 12 -1.76087564e+00 -3.74798423e+00 -9.24555693e-01 | -1.76087564e+00 -3.74798423e+00 -9.24555693e-01 13 1.89682113e+00 -8.35709925e-01 -3.05352110e-01 | 1.89682113e+00 -8.35709925e-01 -3.05352110e-01 14 -1.29768588e+00 4.07723966e+00 -3.05251382e-01 | -1.29768588e+00 4.07723966e+00 -3.05251382e-01 15 1.16174038e+00 5.06454500e-01 1.53515919e+00 | 1.16174038e+00 5.06454500e-01 1.53515919e+00 16 -1.76087564e+00 -3.74798423e+00 -9.24555693e-01 | -1.76087564e+00 -3.74798423e+00 -9.24555693e-01 17 1.89682113e+00 -8.35709925e-01 -3.05352110e-01 | 1.89682113e+00 -8.35709925e-01 -3.05352110e-01 18 -1.29768588e+00 4.07723966e+00 -3.05251382e-01 | -1.29768588e+00 4.07723966e+00 -3.05251382e-01 19 1.16174038e+00 5.06454500e-01 1.53515919e+00 | 1.16174038e+00 5.06454500e-01 1.53515919e+00 20 -1.76087564e+00 -3.74798423e+00 -9.24555693e-01 | -1.76087564e+00 -3.74798423e+00 -9.24555693e-01 21 1.89682113e+00 -8.35709925e-01 -3.05352110e-01 | 1.89682113e+00 -8.35709925e-01 -3.05352110e-01 22 -1.29768588e+00 4.07723966e+00 -3.05251382e-01 | -1.29768588e+00 4.07723966e+00 -3.05251382e-01 23 1.16174038e+00 5.06454500e-01 1.53515919e+00 | 1.16174038e+00 5.06454500e-01 1.53515919e+00 24 -1.76087564e+00 -3.74798423e+00 -9.24555693e-01 | -1.76087564e+00 -3.74798423e+00 -9.24555693e-01 25 1.89682113e+00 -8.35709925e-01 -3.05352110e-01 | 1.89682113e+00 -8.35709925e-01 -3.05352110e-01 26 -1.29768588e+00 4.07723966e+00 -3.05251382e-01 | -1.29768588e+00 4.07723966e+00 -3.05251382e-01 27 1.16174038e+00 5.06454500e-01 1.53515919e+00 | 1.16174038e+00 5.06454500e-01 1.53515919e+00 28 -1.76087564e+00 -3.74798423e+00 -9.24555693e-01 | -1.76087564e+00 -3.74798423e+00 -9.24555693e-01 29 1.89682113e+00 -8.35709925e-01 -3.05352110e-01 | 1.89682113e+00 -8.35709925e-01 -3.05352110e-01 30 -1.29768588e+00 4.07723966e+00 -3.05251382e-01 | -1.29768588e+00 4.07723966e+00 -3.05251382e-01 31 1.16174038e+00 5.06454500e-01 1.53515919e+00 | 1.16174038e+00 5.06454500e-01 1.53515919e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TTF (Configuration in file "config-O-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)) = 19.032484757510467 2^p V(r_1,...,r_N) = 19.032484757510456 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 2.77316672e+00 4.76642550e+00 -8.40036874e-01 | 2.77316672e+00 4.76642550e+00 -8.40036874e-01 1 -1.31518304e+00 -1.89746039e+00 -1.72090710e+00 | -1.31518304e+00 -1.89746039e+00 -1.72090710e+00 2 -1.51679991e+00 -5.67958455e+00 4.69790977e-01 | -1.51679991e+00 -5.67958455e+00 4.69790977e-01 3 5.88162239e-02 2.81061943e+00 2.09115300e+00 | 5.88162239e-02 2.81061943e+00 2.09115300e+00 4 2.77316672e+00 4.76642550e+00 -8.40036874e-01 | 2.77316672e+00 4.76642550e+00 -8.40036874e-01 5 -1.31518304e+00 -1.89746039e+00 -1.72090710e+00 | -1.31518304e+00 -1.89746039e+00 -1.72090710e+00 6 -1.51679991e+00 -5.67958455e+00 4.69790977e-01 | -1.51679991e+00 -5.67958455e+00 4.69790977e-01 7 5.88162239e-02 2.81061943e+00 2.09115300e+00 | 5.88162239e-02 2.81061943e+00 2.09115300e+00 8 2.77316672e+00 4.76642550e+00 -8.40036874e-01 | 2.77316672e+00 4.76642550e+00 -8.40036874e-01 9 -1.31518304e+00 -1.89746039e+00 -1.72090710e+00 | -1.31518304e+00 -1.89746039e+00 -1.72090710e+00 10 -1.51679991e+00 -5.67958455e+00 4.69790977e-01 | -1.51679991e+00 -5.67958455e+00 4.69790977e-01 11 5.88162239e-02 2.81061943e+00 2.09115300e+00 | 5.88162239e-02 2.81061943e+00 2.09115300e+00 12 2.77316672e+00 4.76642550e+00 -8.40036874e-01 | 2.77316672e+00 4.76642550e+00 -8.40036874e-01 13 -1.31518304e+00 -1.89746039e+00 -1.72090710e+00 | -1.31518304e+00 -1.89746039e+00 -1.72090710e+00 14 -1.51679991e+00 -5.67958455e+00 4.69790977e-01 | -1.51679991e+00 -5.67958455e+00 4.69790977e-01 15 5.88162239e-02 2.81061943e+00 2.09115300e+00 | 5.88162239e-02 2.81061943e+00 2.09115300e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFT (Configuration in file "config-O-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)) = 18.917975938793994 2^p V(r_1,...,r_N) = 18.917975938794193 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 -3.53955700e-01 -2.31695103e+00 -3.95751870e+00 | -3.53955700e-01 -2.31695103e+00 -3.95751870e+00 1 -2.96120761e-01 1.48437144e+00 1.79292770e+00 | -2.96120761e-01 1.48437144e+00 1.79292770e+00 2 -4.13360814e-01 -3.16183780e+00 1.09039869e+00 | -4.13360814e-01 -3.16183780e+00 1.09039869e+00 3 1.06343727e+00 3.99441739e+00 1.07419231e+00 | 1.06343727e+00 3.99441739e+00 1.07419231e+00 4 -3.53955700e-01 -2.31695103e+00 -3.95751870e+00 | -3.53955700e-01 -2.31695103e+00 -3.95751870e+00 5 -2.96120761e-01 1.48437144e+00 1.79292770e+00 | -2.96120761e-01 1.48437144e+00 1.79292770e+00 6 -4.13360814e-01 -3.16183780e+00 1.09039869e+00 | -4.13360814e-01 -3.16183780e+00 1.09039869e+00 7 1.06343727e+00 3.99441739e+00 1.07419231e+00 | 1.06343727e+00 3.99441739e+00 1.07419231e+00 8 -3.53955700e-01 -2.31695103e+00 -3.95751870e+00 | -3.53955700e-01 -2.31695103e+00 -3.95751870e+00 9 -2.96120761e-01 1.48437144e+00 1.79292770e+00 | -2.96120761e-01 1.48437144e+00 1.79292770e+00 10 -4.13360814e-01 -3.16183780e+00 1.09039869e+00 | -4.13360814e-01 -3.16183780e+00 1.09039869e+00 11 1.06343727e+00 3.99441739e+00 1.07419231e+00 | 1.06343727e+00 3.99441739e+00 1.07419231e+00 12 -3.53955700e-01 -2.31695103e+00 -3.95751870e+00 | -3.53955700e-01 -2.31695103e+00 -3.95751870e+00 13 -2.96120761e-01 1.48437144e+00 1.79292770e+00 | -2.96120761e-01 1.48437144e+00 1.79292770e+00 14 -4.13360814e-01 -3.16183780e+00 1.09039869e+00 | -4.13360814e-01 -3.16183780e+00 1.09039869e+00 15 1.06343727e+00 3.99441739e+00 1.07419231e+00 | 1.06343727e+00 3.99441739e+00 1.07419231e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = TFF (Configuration in file "config-O-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)) = 4.6956497252617915 2^p V(r_1,...,r_N) = 4.695649725261741 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 -5.18447663e+00 -1.08972705e+01 -6.25073304e+00 | -5.18447663e+00 -1.08972705e+01 -6.25073304e+00 1 4.58866674e+00 9.36414202e+00 -8.64624761e+00 | 4.58866674e+00 9.36414202e+00 -8.64624761e+00 2 2.86639158e+00 -5.80278218e+00 1.09617924e+01 | 2.86639158e+00 -5.80278218e+00 1.09617924e+01 3 -2.27058169e+00 7.33591066e+00 3.93518824e+00 | -2.27058169e+00 7.33591066e+00 3.93518824e+00 4 -5.18447663e+00 -1.08972705e+01 -6.25073304e+00 | -5.18447663e+00 -1.08972705e+01 -6.25073304e+00 5 4.58866674e+00 9.36414202e+00 -8.64624761e+00 | 4.58866674e+00 9.36414202e+00 -8.64624761e+00 6 2.86639158e+00 -5.80278218e+00 1.09617924e+01 | 2.86639158e+00 -5.80278218e+00 1.09617924e+01 7 -2.27058169e+00 7.33591066e+00 3.93518824e+00 | -2.27058169e+00 7.33591066e+00 3.93518824e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTT (Configuration in file "config-O-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)) = 16.736827556193006 2^p V(r_1,...,r_N) = 16.736827556192885 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 -1.10742611e+00 5.36518274e+00 2.02473641e+00 | -1.10742611e+00 5.36518274e+00 2.02473641e+00 1 1.55758213e+00 -1.06366189e+00 -1.16258577e-02 | 1.55758213e+00 -1.06366189e+00 -1.16258577e-02 2 1.04789335e+00 -2.91599391e+00 -1.45631460e+00 | 1.04789335e+00 -2.91599391e+00 -1.45631460e+00 3 -1.49804937e+00 -1.38552694e+00 -5.56795958e-01 | -1.49804937e+00 -1.38552694e+00 -5.56795958e-01 4 -1.10742611e+00 5.36518274e+00 2.02473641e+00 | -1.10742611e+00 5.36518274e+00 2.02473641e+00 5 1.55758213e+00 -1.06366189e+00 -1.16258577e-02 | 1.55758213e+00 -1.06366189e+00 -1.16258577e-02 6 1.04789335e+00 -2.91599391e+00 -1.45631460e+00 | 1.04789335e+00 -2.91599391e+00 -1.45631460e+00 7 -1.49804937e+00 -1.38552694e+00 -5.56795958e-01 | -1.49804937e+00 -1.38552694e+00 -5.56795958e-01 8 -1.10742611e+00 5.36518274e+00 2.02473641e+00 | -1.10742611e+00 5.36518274e+00 2.02473641e+00 9 1.55758213e+00 -1.06366189e+00 -1.16258577e-02 | 1.55758213e+00 -1.06366189e+00 -1.16258577e-02 10 1.04789335e+00 -2.91599391e+00 -1.45631460e+00 | 1.04789335e+00 -2.91599391e+00 -1.45631460e+00 11 -1.49804937e+00 -1.38552694e+00 -5.56795958e-01 | -1.49804937e+00 -1.38552694e+00 -5.56795958e-01 12 -1.10742611e+00 5.36518274e+00 2.02473641e+00 | -1.10742611e+00 5.36518274e+00 2.02473641e+00 13 1.55758213e+00 -1.06366189e+00 -1.16258577e-02 | 1.55758213e+00 -1.06366189e+00 -1.16258577e-02 14 1.04789335e+00 -2.91599391e+00 -1.45631460e+00 | 1.04789335e+00 -2.91599391e+00 -1.45631460e+00 15 -1.49804937e+00 -1.38552694e+00 -5.56795958e-01 | -1.49804937e+00 -1.38552694e+00 -5.56795958e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FTF (Configuration in file "config-O-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)) = 2.778905430031744 2^p V(r_1,...,r_N) = 2.7789054300317377 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 -1.38466294e+00 -1.71641162e-01 -2.10795751e+00 | -1.38466294e+00 -1.71641162e-01 -2.10795751e+00 1 -8.69280819e-01 2.60741041e+00 -8.45929158e-01 | -8.69280819e-01 2.60741041e+00 -8.45929158e-01 2 5.46450002e-01 7.84273426e-01 3.13610284e+00 | 5.46450002e-01 7.84273426e-01 3.13610284e+00 3 1.70749375e+00 -3.22004268e+00 -1.82216170e-01 | 1.70749375e+00 -3.22004268e+00 -1.82216170e-01 4 -1.38466294e+00 -1.71641162e-01 -2.10795751e+00 | -1.38466294e+00 -1.71641162e-01 -2.10795751e+00 5 -8.69280819e-01 2.60741041e+00 -8.45929158e-01 | -8.69280819e-01 2.60741041e+00 -8.45929158e-01 6 5.46450002e-01 7.84273426e-01 3.13610284e+00 | 5.46450002e-01 7.84273426e-01 3.13610284e+00 7 1.70749375e+00 -3.22004268e+00 -1.82216170e-01 | 1.70749375e+00 -3.22004268e+00 -1.82216170e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O, PBC = FFT (Configuration in file "config-O-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)) = 4.309760547809555 2^p V(r_1,...,r_N) = 4.309760547809553 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 -1.34101432e+00 -3.81441544e+00 -2.80067787e+00 | -1.34101432e+00 -3.81441544e+00 -2.80067787e+00 1 2.11090847e+00 1.92925599e+00 6.73871797e-01 | 2.11090847e+00 1.92925599e+00 6.73871797e-01 2 1.37080636e+00 -1.43256436e+00 -3.01768359e-01 | 1.37080636e+00 -1.43256436e+00 -3.01768359e-01 3 -2.14070050e+00 3.31772381e+00 2.42857443e+00 | -2.14070050e+00 3.31772381e+00 2.42857443e+00 4 -1.34101432e+00 -3.81441544e+00 -2.80067787e+00 | -1.34101432e+00 -3.81441544e+00 -2.80067787e+00 5 2.11090847e+00 1.92925599e+00 6.73871797e-01 | 2.11090847e+00 1.92925599e+00 6.73871797e-01 6 1.37080636e+00 -1.43256436e+00 -3.01768359e-01 | 1.37080636e+00 -1.43256436e+00 -3.01768359e-01 7 -2.14070050e+00 3.31772381e+00 2.42857443e+00 | -2.14070050e+00 3.31772381e+00 2.42857443e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H O, PBC = TTT (Configuration in file "config-FeHO-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)) = -88.89112850708655 2^p V(r_1,...,r_N) = -88.89112850708527 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 4.38176029e-01 6.44465961e-01 2.99449220e-01 | 4.38176029e-01 6.44465961e-01 2.99449220e-01 1 3.69862028e-01 -1.39916560e-01 -1.47704690e+00 | 3.69862028e-01 -1.39916560e-01 -1.47704690e+00 2 5.83069780e-01 -5.75842165e-01 6.01435577e-01 | 5.83069780e-01 -5.75842165e-01 6.01435577e-01 3 -1.39110784e+00 7.12927636e-02 5.76162104e-01 | -1.39110784e+00 7.12927636e-02 5.76162104e-01 4 4.38176029e-01 6.44465961e-01 2.99449220e-01 | 4.38176029e-01 6.44465961e-01 2.99449220e-01 5 3.69862028e-01 -1.39916560e-01 -1.47704690e+00 | 3.69862028e-01 -1.39916560e-01 -1.47704690e+00 6 5.83069780e-01 -5.75842165e-01 6.01435577e-01 | 5.83069780e-01 -5.75842165e-01 6.01435577e-01 7 -1.39110784e+00 7.12927636e-02 5.76162104e-01 | -1.39110784e+00 7.12927636e-02 5.76162104e-01 8 4.38176029e-01 6.44465961e-01 2.99449220e-01 | 4.38176029e-01 6.44465961e-01 2.99449220e-01 9 3.69862028e-01 -1.39916560e-01 -1.47704690e+00 | 3.69862028e-01 -1.39916560e-01 -1.47704690e+00 10 5.83069780e-01 -5.75842165e-01 6.01435577e-01 | 5.83069780e-01 -5.75842165e-01 6.01435577e-01 11 -1.39110784e+00 7.12927636e-02 5.76162104e-01 | -1.39110784e+00 7.12927636e-02 5.76162104e-01 12 4.38176029e-01 6.44465961e-01 2.99449220e-01 | 4.38176029e-01 6.44465961e-01 2.99449220e-01 13 3.69862028e-01 -1.39916560e-01 -1.47704690e+00 | 3.69862028e-01 -1.39916560e-01 -1.47704690e+00 14 5.83069780e-01 -5.75842165e-01 6.01435577e-01 | 5.83069780e-01 -5.75842165e-01 6.01435577e-01 15 -1.39110784e+00 7.12927636e-02 5.76162104e-01 | -1.39110784e+00 7.12927636e-02 5.76162104e-01 16 4.38176029e-01 6.44465961e-01 2.99449220e-01 | 4.38176029e-01 6.44465961e-01 2.99449220e-01 17 3.69862028e-01 -1.39916560e-01 -1.47704690e+00 | 3.69862028e-01 -1.39916560e-01 -1.47704690e+00 18 5.83069780e-01 -5.75842165e-01 6.01435577e-01 | 5.83069780e-01 -5.75842165e-01 6.01435577e-01 19 -1.39110784e+00 7.12927636e-02 5.76162104e-01 | -1.39110784e+00 7.12927636e-02 5.76162104e-01 20 4.38176029e-01 6.44465961e-01 2.99449220e-01 | 4.38176029e-01 6.44465961e-01 2.99449220e-01 21 3.69862028e-01 -1.39916560e-01 -1.47704690e+00 | 3.69862028e-01 -1.39916560e-01 -1.47704690e+00 22 5.83069780e-01 -5.75842165e-01 6.01435577e-01 | 5.83069780e-01 -5.75842165e-01 6.01435577e-01 23 -1.39110784e+00 7.12927636e-02 5.76162104e-01 | -1.39110784e+00 7.12927636e-02 5.76162104e-01 24 4.38176029e-01 6.44465961e-01 2.99449220e-01 | 4.38176029e-01 6.44465961e-01 2.99449220e-01 25 3.69862028e-01 -1.39916560e-01 -1.47704690e+00 | 3.69862028e-01 -1.39916560e-01 -1.47704690e+00 26 5.83069780e-01 -5.75842165e-01 6.01435577e-01 | 5.83069780e-01 -5.75842165e-01 6.01435577e-01 27 -1.39110784e+00 7.12927636e-02 5.76162104e-01 | -1.39110784e+00 7.12927636e-02 5.76162104e-01 28 4.38176029e-01 6.44465961e-01 2.99449220e-01 | 4.38176029e-01 6.44465961e-01 2.99449220e-01 29 3.69862028e-01 -1.39916560e-01 -1.47704690e+00 | 3.69862028e-01 -1.39916560e-01 -1.47704690e+00 30 5.83069780e-01 -5.75842165e-01 6.01435577e-01 | 5.83069780e-01 -5.75842165e-01 6.01435577e-01 31 -1.39110784e+00 7.12927636e-02 5.76162104e-01 | -1.39110784e+00 7.12927636e-02 5.76162104e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H O, PBC = TTF (Configuration in file "config-FeHO-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)) = -38.11272015447005 2^p V(r_1,...,r_N) = -38.08209461461908 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 -3.98900855e-01 4.56634047e-01 -9.26366874e-01 | -4.05380789e-01 4.53892789e-01 -9.11150482e-01 ERR 1 5.48287428e-01 3.79416913e-02 1.52543027e+00 | 5.57446907e-01 3.98379305e-02 1.53115508e+00 ERR 2 1.69634552e+00 -2.01749990e+00 -1.76346493e+00 | 1.69685101e+00 -2.01727514e+00 -1.77251146e+00 ERR 3 -1.84573210e+00 1.52292416e+00 1.16440153e+00 | -1.84891713e+00 1.52354442e+00 1.15250687e+00 ERR 4 -3.98900855e-01 4.56634047e-01 -9.26366874e-01 | -4.05380789e-01 4.53892789e-01 -9.11150482e-01 ERR 5 5.48287428e-01 3.79416913e-02 1.52543027e+00 | 5.57446907e-01 3.98379305e-02 1.53115508e+00 ERR 6 1.69634552e+00 -2.01749990e+00 -1.76346493e+00 | 1.69685101e+00 -2.01727514e+00 -1.77251146e+00 ERR 7 -1.84573210e+00 1.52292416e+00 1.16440153e+00 | -1.84891713e+00 1.52354442e+00 1.15250687e+00 ERR 8 -3.98900855e-01 4.56634047e-01 -9.26366874e-01 | -4.05380789e-01 4.53892789e-01 -9.11150482e-01 ERR 9 5.48287428e-01 3.79416913e-02 1.52543027e+00 | 5.57446907e-01 3.98379305e-02 1.53115508e+00 ERR 10 1.69634552e+00 -2.01749990e+00 -1.76346493e+00 | 1.69685101e+00 -2.01727514e+00 -1.77251146e+00 ERR 11 -1.84573210e+00 1.52292416e+00 1.16440153e+00 | -1.84891713e+00 1.52354442e+00 1.15250687e+00 ERR 12 -3.98900855e-01 4.56634047e-01 -9.26366874e-01 | -4.05380789e-01 4.53892789e-01 -9.11150482e-01 ERR 13 5.48287428e-01 3.79416913e-02 1.52543027e+00 | 5.57446907e-01 3.98379305e-02 1.53115508e+00 ERR 14 1.69634552e+00 -2.01749990e+00 -1.76346493e+00 | 1.69685101e+00 -2.01727514e+00 -1.77251146e+00 ERR 15 -1.84573210e+00 1.52292416e+00 1.16440153e+00 | -1.84891713e+00 1.52354442e+00 1.15250687e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H O, PBC = TFT (Configuration in file "config-FeHO-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)) = -47.25984969314074 2^p V(r_1,...,r_N) = -47.259849693140765 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 5.14366627e-01 -2.14838940e-01 -1.08125369e-01 | 5.14366627e-01 -2.14838940e-01 -1.08125369e-01 1 -3.62851039e-01 1.33445846e+00 2.24765271e-01 | -3.62851039e-01 1.33445846e+00 2.24765271e-01 2 9.91806942e-01 -4.30105584e+00 -2.56665747e-01 | 9.91806942e-01 -4.30105584e+00 -2.56665747e-01 3 -1.14332253e+00 3.18143631e+00 1.40025845e-01 | -1.14332253e+00 3.18143631e+00 1.40025845e-01 4 5.14366627e-01 -2.14838940e-01 -1.08125369e-01 | 5.14366627e-01 -2.14838940e-01 -1.08125369e-01 5 -3.62851039e-01 1.33445846e+00 2.24765271e-01 | -3.62851039e-01 1.33445846e+00 2.24765271e-01 6 9.91806942e-01 -4.30105584e+00 -2.56665747e-01 | 9.91806942e-01 -4.30105584e+00 -2.56665747e-01 7 -1.14332253e+00 3.18143631e+00 1.40025845e-01 | -1.14332253e+00 3.18143631e+00 1.40025845e-01 8 5.14366627e-01 -2.14838940e-01 -1.08125369e-01 | 5.14366627e-01 -2.14838940e-01 -1.08125369e-01 9 -3.62851039e-01 1.33445846e+00 2.24765271e-01 | -3.62851039e-01 1.33445846e+00 2.24765271e-01 10 9.91806942e-01 -4.30105584e+00 -2.56665747e-01 | 9.91806942e-01 -4.30105584e+00 -2.56665747e-01 11 -1.14332253e+00 3.18143631e+00 1.40025845e-01 | -1.14332253e+00 3.18143631e+00 1.40025845e-01 12 5.14366627e-01 -2.14838940e-01 -1.08125369e-01 | 5.14366627e-01 -2.14838940e-01 -1.08125369e-01 13 -3.62851039e-01 1.33445846e+00 2.24765271e-01 | -3.62851039e-01 1.33445846e+00 2.24765271e-01 14 9.91806942e-01 -4.30105584e+00 -2.56665747e-01 | 9.91806942e-01 -4.30105584e+00 -2.56665747e-01 15 -1.14332253e+00 3.18143631e+00 1.40025845e-01 | -1.14332253e+00 3.18143631e+00 1.40025845e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H O, PBC = TFF (Configuration in file "config-FeHO-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)) = -16.357875235885704 2^p V(r_1,...,r_N) = -16.32968640985457 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 3.79322492e-01 -4.46518423e+00 -2.33635497e+00 | 3.34904646e-01 -4.51062691e+00 -2.30820879e+00 ERR 1 6.89825132e-01 4.45192245e-01 1.05934727e+00 | 7.33576018e-01 4.95129523e-01 1.04776551e+00 ERR 2 -2.04026580e+00 -4.50776073e+00 1.07260142e+00 | -2.03983974e+00 -4.50803865e+00 1.05999785e+00 ERR 3 9.71118181e-01 8.52775272e+00 2.04406283e-01 | 9.71359079e-01 8.52353604e+00 2.00445431e-01 ERR 4 3.79322492e-01 -4.46518423e+00 -2.33635497e+00 | 3.34904646e-01 -4.51062691e+00 -2.30820879e+00 ERR 5 6.89825132e-01 4.45192245e-01 1.05934727e+00 | 7.33576018e-01 4.95129523e-01 1.04776551e+00 ERR 6 -2.04026580e+00 -4.50776073e+00 1.07260142e+00 | -2.03983974e+00 -4.50803865e+00 1.05999785e+00 ERR 7 9.71118181e-01 8.52775272e+00 2.04406283e-01 | 9.71359079e-01 8.52353604e+00 2.00445431e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H O, PBC = FTT (Configuration in file "config-FeHO-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)) = -36.54792900518158 2^p V(r_1,...,r_N) = -36.5148175160046 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 -1.22356547e+00 -2.90578272e-01 3.53095416e-01 | -1.21277842e+00 -2.91543937e-01 3.52735381e-01 ERR 1 1.13617539e+00 3.58817423e-01 -7.34296551e-01 | 1.10812762e+00 3.71451819e-01 -7.79018870e-01 ERR 2 -7.84493288e-01 -3.06581681e-01 5.72708337e-01 | -7.75655144e-01 -3.18078584e-01 6.17810144e-01 ERR 3 8.71883366e-01 2.38342530e-01 -1.91507202e-01 | 8.80305948e-01 2.38170702e-01 -1.91526655e-01 ERR 4 -1.22356547e+00 -2.90578272e-01 3.53095416e-01 | -1.21277842e+00 -2.91543937e-01 3.52735381e-01 ERR 5 1.13617539e+00 3.58817423e-01 -7.34296551e-01 | 1.10812762e+00 3.71451819e-01 -7.79018870e-01 ERR 6 -7.84493288e-01 -3.06581681e-01 5.72708337e-01 | -7.75655144e-01 -3.18078584e-01 6.17810144e-01 ERR 7 8.71883366e-01 2.38342530e-01 -1.91507202e-01 | 8.80305948e-01 2.38170702e-01 -1.91526655e-01 ERR 8 -1.22356547e+00 -2.90578272e-01 3.53095416e-01 | -1.21277842e+00 -2.91543937e-01 3.52735381e-01 ERR 9 1.13617539e+00 3.58817423e-01 -7.34296551e-01 | 1.10812762e+00 3.71451819e-01 -7.79018870e-01 ERR 10 -7.84493288e-01 -3.06581681e-01 5.72708337e-01 | -7.75655144e-01 -3.18078584e-01 6.17810144e-01 ERR 11 8.71883366e-01 2.38342530e-01 -1.91507202e-01 | 8.80305948e-01 2.38170702e-01 -1.91526655e-01 ERR 12 -1.22356547e+00 -2.90578272e-01 3.53095416e-01 | -1.21277842e+00 -2.91543937e-01 3.52735381e-01 ERR 13 1.13617539e+00 3.58817423e-01 -7.34296551e-01 | 1.10812762e+00 3.71451819e-01 -7.79018870e-01 ERR 14 -7.84493288e-01 -3.06581681e-01 5.72708337e-01 | -7.75655144e-01 -3.18078584e-01 6.17810144e-01 ERR 15 8.71883366e-01 2.38342530e-01 -1.91507202e-01 | 8.80305948e-01 2.38170702e-01 -1.91526655e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H O, PBC = FTF (Configuration in file "config-FeHO-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)) = -24.381071572295152 2^p V(r_1,...,r_N) = -24.381067625741736 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 5.08217145e-01 4.33416238e-01 3.59673074e-01 | 5.08205316e-01 4.33425119e-01 3.59660040e-01 ERR 1 8.33719641e-01 -4.03359035e-01 -2.26280084e+00 | 8.33719448e-01 -4.03359182e-01 -2.26279868e+00 ERR 2 1.79066851e-01 5.58874975e-02 6.37508488e-01 | 1.79076804e-01 5.58792916e-02 6.37519916e-01 ERR 3 -1.52100364e+00 -8.59447013e-02 1.26561928e+00 | -1.52100157e+00 -8.59452291e-02 1.26561873e+00 ERR 4 5.08217145e-01 4.33416238e-01 3.59673074e-01 | 5.08205316e-01 4.33425119e-01 3.59660040e-01 ERR 5 8.33719641e-01 -4.03359035e-01 -2.26280084e+00 | 8.33719448e-01 -4.03359182e-01 -2.26279868e+00 ERR 6 1.79066851e-01 5.58874975e-02 6.37508488e-01 | 1.79076804e-01 5.58792916e-02 6.37519916e-01 ERR 7 -1.52100364e+00 -8.59447013e-02 1.26561928e+00 | -1.52100157e+00 -8.59452291e-02 1.26561873e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H O, PBC = FFT (Configuration in file "config-FeHO-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)) = -19.490645435155585 2^p V(r_1,...,r_N) = -19.473855417143124 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 -4.89443451e-01 1.02220304e+00 3.53999322e-01 | -5.18104481e-01 1.02814339e+00 3.73386723e-01 ERR 1 3.94679789e+00 -5.20436250e-01 1.11514491e+00 | 3.94764998e+00 -5.27384162e-01 1.11526633e+00 ERR 2 3.89279225e-01 4.61799807e-01 -1.07680379e-01 | 4.13307787e-01 4.67045921e-01 -1.26012651e-01 ERR 3 -3.84663366e+00 -9.63566599e-01 -1.36146385e+00 | -3.84285328e+00 -9.67805148e-01 -1.36264041e+00 ERR 4 -4.89443451e-01 1.02220304e+00 3.53999322e-01 | -5.18104481e-01 1.02814339e+00 3.73386723e-01 ERR 5 3.94679789e+00 -5.20436250e-01 1.11514491e+00 | 3.94764998e+00 -5.27384162e-01 1.11526633e+00 ERR 6 3.89279225e-01 4.61799807e-01 -1.07680379e-01 | 4.13307787e-01 4.67045921e-01 -1.26012651e-01 ERR 7 -3.84663366e+00 -9.63566599e-01 -1.36146385e+00 | -3.84285328e+00 -9.67805148e-01 -1.36264041e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than 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: F Comment: Periodic boundary conditions were NOT supported correctly for at least one configuration that the model was able to compute. This is an error in the implementation of the model. === Verification check vc-periodicity-support end (2022-11-30 10:16:18) ===