!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_000 Supported species : Al Li random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 96.33744865401081 2^p V(r_1,...,r_N) = 104.02255510370361 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 4.67993838e+00 -2.97255867e+00 -1.03432651e+00 | 7.56587770e+00 -5.45100488e+00 -2.15805030e+00 ERR 1 -5.74157679e+00 2.69016228e+00 -3.96970311e+00 | -9.70817761e+00 3.60155825e+00 -6.75993784e+00 ERR 2 -6.72254794e+00 -1.63210518e+00 2.38225487e+00 | -9.33076728e+00 -1.70026592e+00 3.53988769e+00 ERR 3 7.78418636e+00 1.91450158e+00 2.62177475e+00 | 1.14730672e+01 3.54971256e+00 5.37810046e+00 ERR 4 4.67993838e+00 -2.97255867e+00 -1.03432651e+00 | 7.56587770e+00 -5.45100488e+00 -2.15805030e+00 ERR 5 -5.74157679e+00 2.69016228e+00 -3.96970311e+00 | -9.70817761e+00 3.60155825e+00 -6.75993784e+00 ERR 6 -6.72254794e+00 -1.63210518e+00 2.38225487e+00 | -9.33076728e+00 -1.70026592e+00 3.53988769e+00 ERR 7 7.78418636e+00 1.91450158e+00 2.62177475e+00 | 1.14730672e+01 3.54971256e+00 5.37810046e+00 ERR 8 4.67993838e+00 -2.97255867e+00 -1.03432651e+00 | 7.56587770e+00 -5.45100488e+00 -2.15805030e+00 ERR 9 -5.74157679e+00 2.69016228e+00 -3.96970311e+00 | -9.70817761e+00 3.60155825e+00 -6.75993784e+00 ERR 10 -6.72254794e+00 -1.63210518e+00 2.38225487e+00 | -9.33076728e+00 -1.70026592e+00 3.53988769e+00 ERR 11 7.78418636e+00 1.91450158e+00 2.62177475e+00 | 1.14730672e+01 3.54971256e+00 5.37810046e+00 ERR 12 4.67993838e+00 -2.97255867e+00 -1.03432651e+00 | 7.56587770e+00 -5.45100488e+00 -2.15805030e+00 ERR 13 -5.74157679e+00 2.69016228e+00 -3.96970311e+00 | -9.70817761e+00 3.60155825e+00 -6.75993784e+00 ERR 14 -6.72254794e+00 -1.63210518e+00 2.38225487e+00 | -9.33076728e+00 -1.70026592e+00 3.53988769e+00 ERR 15 7.78418636e+00 1.91450158e+00 2.62177475e+00 | 1.14730672e+01 3.54971256e+00 5.37810046e+00 ERR 16 4.67993838e+00 -2.97255867e+00 -1.03432651e+00 | 7.56587770e+00 -5.45100488e+00 -2.15805030e+00 ERR 17 -5.74157679e+00 2.69016228e+00 -3.96970311e+00 | -9.70817761e+00 3.60155825e+00 -6.75993784e+00 ERR 18 -6.72254794e+00 -1.63210518e+00 2.38225487e+00 | -9.33076728e+00 -1.70026592e+00 3.53988769e+00 ERR 19 7.78418636e+00 1.91450158e+00 2.62177475e+00 | 1.14730672e+01 3.54971256e+00 5.37810046e+00 ERR 20 4.67993838e+00 -2.97255867e+00 -1.03432651e+00 | 7.56587770e+00 -5.45100488e+00 -2.15805030e+00 ERR 21 -5.74157679e+00 2.69016228e+00 -3.96970311e+00 | -9.70817761e+00 3.60155825e+00 -6.75993784e+00 ERR 22 -6.72254794e+00 -1.63210518e+00 2.38225487e+00 | -9.33076728e+00 -1.70026592e+00 3.53988769e+00 ERR 23 7.78418636e+00 1.91450158e+00 2.62177475e+00 | 1.14730672e+01 3.54971256e+00 5.37810046e+00 ERR 24 4.67993838e+00 -2.97255867e+00 -1.03432651e+00 | 7.56587770e+00 -5.45100488e+00 -2.15805030e+00 ERR 25 -5.74157679e+00 2.69016228e+00 -3.96970311e+00 | -9.70817761e+00 3.60155825e+00 -6.75993784e+00 ERR 26 -6.72254794e+00 -1.63210518e+00 2.38225487e+00 | -9.33076728e+00 -1.70026592e+00 3.53988769e+00 ERR 27 7.78418636e+00 1.91450158e+00 2.62177475e+00 | 1.14730672e+01 3.54971256e+00 5.37810046e+00 ERR 28 4.67993838e+00 -2.97255867e+00 -1.03432651e+00 | 7.56587770e+00 -5.45100488e+00 -2.15805030e+00 ERR 29 -5.74157679e+00 2.69016228e+00 -3.96970311e+00 | -9.70817761e+00 3.60155825e+00 -6.75993784e+00 ERR 30 -6.72254794e+00 -1.63210518e+00 2.38225487e+00 | -9.33076728e+00 -1.70026592e+00 3.53988769e+00 ERR 31 7.78418636e+00 1.91450158e+00 2.62177475e+00 | 1.14730672e+01 3.54971256e+00 5.37810046e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 78.42906651744498 2^p V(r_1,...,r_N) = 150.2825408538317 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 2.48731362e+00 1.00556070e-01 -2.58657395e+01 | 5.66901734e-01 -2.29033274e+00 -4.04631474e+01 ERR 1 -8.10955940e+00 -7.15666485e+00 -1.46847733e+01 | -1.33376866e+01 -1.27890945e+01 -1.63330674e+01 ERR 2 9.26865919e+00 -1.80698549e+00 1.96256536e+01 | 1.55494056e+01 5.39133889e-01 2.74757703e+01 ERR 3 -3.64641340e+00 8.86309427e+00 2.09248592e+01 | -2.77862074e+00 1.45402933e+01 2.93204445e+01 ERR 4 2.48731362e+00 1.00556070e-01 -2.58657395e+01 | 5.66901734e-01 -2.29033274e+00 -4.04631474e+01 ERR 5 -8.10955940e+00 -7.15666485e+00 -1.46847733e+01 | -1.33376866e+01 -1.27890945e+01 -1.63330674e+01 ERR 6 9.26865919e+00 -1.80698549e+00 1.96256536e+01 | 1.55494056e+01 5.39133889e-01 2.74757703e+01 ERR 7 -3.64641340e+00 8.86309427e+00 2.09248592e+01 | -2.77862074e+00 1.45402933e+01 2.93204445e+01 ERR 8 2.48731362e+00 1.00556070e-01 -2.58657395e+01 | 5.66901734e-01 -2.29033274e+00 -4.04631474e+01 ERR 9 -8.10955940e+00 -7.15666485e+00 -1.46847733e+01 | -1.33376866e+01 -1.27890945e+01 -1.63330674e+01 ERR 10 9.26865919e+00 -1.80698549e+00 1.96256536e+01 | 1.55494056e+01 5.39133889e-01 2.74757703e+01 ERR 11 -3.64641340e+00 8.86309427e+00 2.09248592e+01 | -2.77862074e+00 1.45402933e+01 2.93204445e+01 ERR 12 2.48731362e+00 1.00556070e-01 -2.58657395e+01 | 5.66901734e-01 -2.29033274e+00 -4.04631474e+01 ERR 13 -8.10955940e+00 -7.15666485e+00 -1.46847733e+01 | -1.33376866e+01 -1.27890945e+01 -1.63330674e+01 ERR 14 9.26865919e+00 -1.80698549e+00 1.96256536e+01 | 1.55494056e+01 5.39133889e-01 2.74757703e+01 ERR 15 -3.64641340e+00 8.86309427e+00 2.09248592e+01 | -2.77862074e+00 1.45402933e+01 2.93204445e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 121.13819147506945 2^p V(r_1,...,r_N) = 215.58052121407582 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 8.48049162e+00 -1.40285242e+01 -5.66679128e+00 | 1.30341718e+01 -1.94417832e+01 -9.09109429e+00 ERR 1 -4.63122776e+00 2.31735863e+01 -5.80688244e+00 | -6.64017183e+00 3.18234893e+01 -8.81921495e+00 ERR 2 -9.73275026e+00 -2.09052936e+01 2.27216821e+00 | -1.46959074e+01 -2.93070820e+01 3.83208551e+00 ERR 3 5.88348641e+00 1.17602315e+01 9.20150552e+00 | 8.30190740e+00 1.69253759e+01 1.40782237e+01 ERR 4 8.48049162e+00 -1.40285242e+01 -5.66679128e+00 | 1.30341718e+01 -1.94417832e+01 -9.09109429e+00 ERR 5 -4.63122776e+00 2.31735863e+01 -5.80688244e+00 | -6.64017183e+00 3.18234893e+01 -8.81921495e+00 ERR 6 -9.73275026e+00 -2.09052936e+01 2.27216821e+00 | -1.46959074e+01 -2.93070820e+01 3.83208551e+00 ERR 7 5.88348641e+00 1.17602315e+01 9.20150552e+00 | 8.30190740e+00 1.69253759e+01 1.40782237e+01 ERR 8 8.48049162e+00 -1.40285242e+01 -5.66679128e+00 | 1.30341718e+01 -1.94417832e+01 -9.09109429e+00 ERR 9 -4.63122776e+00 2.31735863e+01 -5.80688244e+00 | -6.64017183e+00 3.18234893e+01 -8.81921495e+00 ERR 10 -9.73275026e+00 -2.09052936e+01 2.27216821e+00 | -1.46959074e+01 -2.93070820e+01 3.83208551e+00 ERR 11 5.88348641e+00 1.17602315e+01 9.20150552e+00 | 8.30190740e+00 1.69253759e+01 1.40782237e+01 ERR 12 8.48049162e+00 -1.40285242e+01 -5.66679128e+00 | 1.30341718e+01 -1.94417832e+01 -9.09109429e+00 ERR 13 -4.63122776e+00 2.31735863e+01 -5.80688244e+00 | -6.64017183e+00 3.18234893e+01 -8.81921495e+00 ERR 14 -9.73275026e+00 -2.09052936e+01 2.27216821e+00 | -1.46959074e+01 -2.93070820e+01 3.83208551e+00 ERR 15 5.88348641e+00 1.17602315e+01 9.20150552e+00 | 8.30190740e+00 1.69253759e+01 1.40782237e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 60.237853683749314 2^p V(r_1,...,r_N) = 116.50494534438853 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 -1.21514252e+01 -1.97558806e+01 -1.80071892e+01 | -2.29587498e+01 -2.81371624e+01 -2.60083891e+01 ERR 1 2.81904682e+00 3.00833074e+01 -1.24992916e+01 | 4.35906297e+00 4.74134900e+01 -1.93723062e+01 ERR 2 1.95853212e+00 -9.17606525e+00 2.90981907e+01 | 8.40627787e+00 -2.23441385e+01 4.83662313e+01 ERR 3 7.37384627e+00 -1.15136158e+00 1.40829009e+00 | 1.01934089e+01 3.06781084e+00 -2.98553597e+00 ERR 4 -1.21514252e+01 -1.97558806e+01 -1.80071892e+01 | -2.29587498e+01 -2.81371624e+01 -2.60083891e+01 ERR 5 2.81904682e+00 3.00833074e+01 -1.24992916e+01 | 4.35906297e+00 4.74134900e+01 -1.93723062e+01 ERR 6 1.95853212e+00 -9.17606525e+00 2.90981907e+01 | 8.40627787e+00 -2.23441385e+01 4.83662313e+01 ERR 7 7.37384627e+00 -1.15136158e+00 1.40829009e+00 | 1.01934089e+01 3.06781084e+00 -2.98553597e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 122.45644881650917 2^p V(r_1,...,r_N) = 218.24321779089186 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 -8.26651603e+00 -6.70699303e+00 1.87298342e+00 | -1.38954127e+01 -1.09606196e+01 4.79316484e+00 ERR 1 3.09520939e+01 6.69958345e-01 4.30033357e+00 | 4.38582001e+01 4.79107892e-01 5.76119739e+00 ERR 2 5.32075104e+00 -2.67232308e+00 -5.77259641e+00 | 1.22918605e+01 -4.05053892e+00 -7.98539588e+00 ERR 3 -2.80063289e+01 8.70935776e+00 -4.00720573e-01 | -4.22546479e+01 1.45320507e+01 -2.56896635e+00 ERR 4 -8.26651603e+00 -6.70699303e+00 1.87298342e+00 | -1.38954127e+01 -1.09606196e+01 4.79316484e+00 ERR 5 3.09520939e+01 6.69958345e-01 4.30033357e+00 | 4.38582001e+01 4.79107892e-01 5.76119739e+00 ERR 6 5.32075104e+00 -2.67232308e+00 -5.77259641e+00 | 1.22918605e+01 -4.05053892e+00 -7.98539588e+00 ERR 7 -2.80063289e+01 8.70935776e+00 -4.00720573e-01 | -4.22546479e+01 1.45320507e+01 -2.56896635e+00 ERR 8 -8.26651603e+00 -6.70699303e+00 1.87298342e+00 | -1.38954127e+01 -1.09606196e+01 4.79316484e+00 ERR 9 3.09520939e+01 6.69958345e-01 4.30033357e+00 | 4.38582001e+01 4.79107892e-01 5.76119739e+00 ERR 10 5.32075104e+00 -2.67232308e+00 -5.77259641e+00 | 1.22918605e+01 -4.05053892e+00 -7.98539588e+00 ERR 11 -2.80063289e+01 8.70935776e+00 -4.00720573e-01 | -4.22546479e+01 1.45320507e+01 -2.56896635e+00 ERR 12 -8.26651603e+00 -6.70699303e+00 1.87298342e+00 | -1.38954127e+01 -1.09606196e+01 4.79316484e+00 ERR 13 3.09520939e+01 6.69958345e-01 4.30033357e+00 | 4.38582001e+01 4.79107892e-01 5.76119739e+00 ERR 14 5.32075104e+00 -2.67232308e+00 -5.77259641e+00 | 1.22918605e+01 -4.05053892e+00 -7.98539588e+00 ERR 15 -2.80063289e+01 8.70935776e+00 -4.00720573e-01 | -4.22546479e+01 1.45320507e+01 -2.56896635e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 67.7715921552728 2^p V(r_1,...,r_N) = 129.0174843689616 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 -1.97907196e+01 -1.88560199e+00 -2.43738874e+01 | -3.08157324e+01 -4.90946696e+00 -3.81244614e+01 ERR 1 1.94641161e+01 4.99880378e+00 8.22441517e-01 | 2.83945046e+01 7.43448757e+00 -1.35666593e+00 ERR 2 1.14351446e+01 -6.87665552e+00 2.69356176e+00 | 2.28422007e+01 -1.21850459e+01 8.76829895e+00 ERR 3 -1.11085411e+01 3.76345373e+00 2.08578842e+01 | -2.04209730e+01 9.66002526e+00 3.07128284e+01 ERR 4 -1.97907196e+01 -1.88560199e+00 -2.43738874e+01 | -3.08157324e+01 -4.90946696e+00 -3.81244614e+01 ERR 5 1.94641161e+01 4.99880378e+00 8.22441517e-01 | 2.83945046e+01 7.43448757e+00 -1.35666593e+00 ERR 6 1.14351446e+01 -6.87665552e+00 2.69356176e+00 | 2.28422007e+01 -1.21850459e+01 8.76829895e+00 ERR 7 -1.11085411e+01 3.76345373e+00 2.08578842e+01 | -2.04209730e+01 9.66002526e+00 3.07128284e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 52.55087122806969 2^p V(r_1,...,r_N) = 88.9996210781374 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 -9.68476910e+00 -2.35702528e+01 5.37663713e+00 | -1.37582706e+01 -3.22330192e+01 8.35280094e+00 ERR 1 1.74177329e+01 7.03728433e+00 3.31829787e+00 | 2.34226309e+01 1.42463201e+01 6.50488919e+00 ERR 2 7.31776296e+00 -4.65828692e+00 -4.25182443e+00 | 9.68638214e+00 -1.02677584e+01 -8.02072600e+00 ERR 3 -1.50507268e+01 2.11912554e+01 -4.44311057e+00 | -1.93507425e+01 2.82544575e+01 -6.83696413e+00 ERR 4 -9.68476910e+00 -2.35702528e+01 5.37663713e+00 | -1.37582706e+01 -3.22330192e+01 8.35280094e+00 ERR 5 1.74177329e+01 7.03728433e+00 3.31829787e+00 | 2.34226309e+01 1.42463201e+01 6.50488919e+00 ERR 6 7.31776296e+00 -4.65828692e+00 -4.25182443e+00 | 9.68638214e+00 -1.02677584e+01 -8.02072600e+00 ERR 7 -1.50507268e+01 2.11912554e+01 -4.44311057e+00 | -1.93507425e+01 2.82544575e+01 -6.83696413e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTT (Configuration in file "config-Li-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)) = 4.431868543003507 2^p V(r_1,...,r_N) = 4.364287980374595 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 1.39536747e+00 6.88236360e-01 -1.15186143e+00 | 1.41273787e+00 6.55875586e-01 -1.14185165e+00 ERR 1 -9.60839204e-01 -4.42480588e+00 1.95745125e+00 | -9.90420118e-01 -4.46768617e+00 1.97654017e+00 ERR 2 -5.02879393e+00 1.44499924e+00 1.48639371e+00 | -5.09298865e+00 1.48872237e+00 1.49035923e+00 ERR 3 4.59426566e+00 2.29157028e+00 -2.29198353e+00 | 4.67067090e+00 2.32308822e+00 -2.32504775e+00 ERR 4 1.39536747e+00 6.88236360e-01 -1.15186143e+00 | 1.41273787e+00 6.55875586e-01 -1.14185165e+00 ERR 5 -9.60839204e-01 -4.42480588e+00 1.95745125e+00 | -9.90420118e-01 -4.46768617e+00 1.97654017e+00 ERR 6 -5.02879393e+00 1.44499924e+00 1.48639371e+00 | -5.09298865e+00 1.48872237e+00 1.49035923e+00 ERR 7 4.59426566e+00 2.29157028e+00 -2.29198353e+00 | 4.67067090e+00 2.32308822e+00 -2.32504775e+00 ERR 8 1.39536747e+00 6.88236360e-01 -1.15186143e+00 | 1.41273787e+00 6.55875586e-01 -1.14185165e+00 ERR 9 -9.60839204e-01 -4.42480588e+00 1.95745125e+00 | -9.90420118e-01 -4.46768617e+00 1.97654017e+00 ERR 10 -5.02879393e+00 1.44499924e+00 1.48639371e+00 | -5.09298865e+00 1.48872237e+00 1.49035923e+00 ERR 11 4.59426566e+00 2.29157028e+00 -2.29198353e+00 | 4.67067090e+00 2.32308822e+00 -2.32504775e+00 ERR 12 1.39536747e+00 6.88236360e-01 -1.15186143e+00 | 1.41273787e+00 6.55875586e-01 -1.14185165e+00 ERR 13 -9.60839204e-01 -4.42480588e+00 1.95745125e+00 | -9.90420118e-01 -4.46768617e+00 1.97654017e+00 ERR 14 -5.02879393e+00 1.44499924e+00 1.48639371e+00 | -5.09298865e+00 1.48872237e+00 1.49035923e+00 ERR 15 4.59426566e+00 2.29157028e+00 -2.29198353e+00 | 4.67067090e+00 2.32308822e+00 -2.32504775e+00 ERR 16 1.39536747e+00 6.88236360e-01 -1.15186143e+00 | 1.41273787e+00 6.55875586e-01 -1.14185165e+00 ERR 17 -9.60839204e-01 -4.42480588e+00 1.95745125e+00 | -9.90420118e-01 -4.46768617e+00 1.97654017e+00 ERR 18 -5.02879393e+00 1.44499924e+00 1.48639371e+00 | -5.09298865e+00 1.48872237e+00 1.49035923e+00 ERR 19 4.59426566e+00 2.29157028e+00 -2.29198353e+00 | 4.67067090e+00 2.32308822e+00 -2.32504775e+00 ERR 20 1.39536747e+00 6.88236360e-01 -1.15186143e+00 | 1.41273787e+00 6.55875586e-01 -1.14185165e+00 ERR 21 -9.60839204e-01 -4.42480588e+00 1.95745125e+00 | -9.90420118e-01 -4.46768617e+00 1.97654017e+00 ERR 22 -5.02879393e+00 1.44499924e+00 1.48639371e+00 | -5.09298865e+00 1.48872237e+00 1.49035923e+00 ERR 23 4.59426566e+00 2.29157028e+00 -2.29198353e+00 | 4.67067090e+00 2.32308822e+00 -2.32504775e+00 ERR 24 1.39536747e+00 6.88236360e-01 -1.15186143e+00 | 1.41273787e+00 6.55875586e-01 -1.14185165e+00 ERR 25 -9.60839204e-01 -4.42480588e+00 1.95745125e+00 | -9.90420118e-01 -4.46768617e+00 1.97654017e+00 ERR 26 -5.02879393e+00 1.44499924e+00 1.48639371e+00 | -5.09298865e+00 1.48872237e+00 1.49035923e+00 ERR 27 4.59426566e+00 2.29157028e+00 -2.29198353e+00 | 4.67067090e+00 2.32308822e+00 -2.32504775e+00 ERR 28 1.39536747e+00 6.88236360e-01 -1.15186143e+00 | 1.41273787e+00 6.55875586e-01 -1.14185165e+00 ERR 29 -9.60839204e-01 -4.42480588e+00 1.95745125e+00 | -9.90420118e-01 -4.46768617e+00 1.97654017e+00 ERR 30 -5.02879393e+00 1.44499924e+00 1.48639371e+00 | -5.09298865e+00 1.48872237e+00 1.49035923e+00 ERR 31 4.59426566e+00 2.29157028e+00 -2.29198353e+00 | 4.67067090e+00 2.32308822e+00 -2.32504775e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTF (Configuration in file "config-Li-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)) = -5.282107107559368 2^p V(r_1,...,r_N) = -5.724481727409257 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 -5.35158085e-01 -1.38894429e+00 -1.85395901e+00 | -6.63992065e-01 -1.27514690e+00 -1.89216320e+00 ERR 1 2.39568156e+00 3.38533211e-01 -1.23584586e+00 | 2.42466302e+00 3.83605123e-01 -1.20333528e+00 ERR 2 -1.54128304e+00 -6.26423241e-01 7.32332135e-01 | -1.46681925e+00 -7.41843528e-01 7.54954982e-01 ERR 3 -3.19240437e-01 1.67683432e+00 2.35747274e+00 | -2.93851711e-01 1.63338531e+00 2.34054350e+00 ERR 4 -5.35158085e-01 -1.38894429e+00 -1.85395901e+00 | -6.63992065e-01 -1.27514690e+00 -1.89216320e+00 ERR 5 2.39568156e+00 3.38533211e-01 -1.23584586e+00 | 2.42466302e+00 3.83605123e-01 -1.20333528e+00 ERR 6 -1.54128304e+00 -6.26423241e-01 7.32332135e-01 | -1.46681925e+00 -7.41843528e-01 7.54954982e-01 ERR 7 -3.19240437e-01 1.67683432e+00 2.35747274e+00 | -2.93851711e-01 1.63338531e+00 2.34054350e+00 ERR 8 -5.35158085e-01 -1.38894429e+00 -1.85395901e+00 | -6.63992065e-01 -1.27514690e+00 -1.89216320e+00 ERR 9 2.39568156e+00 3.38533211e-01 -1.23584586e+00 | 2.42466302e+00 3.83605123e-01 -1.20333528e+00 ERR 10 -1.54128304e+00 -6.26423241e-01 7.32332135e-01 | -1.46681925e+00 -7.41843528e-01 7.54954982e-01 ERR 11 -3.19240437e-01 1.67683432e+00 2.35747274e+00 | -2.93851711e-01 1.63338531e+00 2.34054350e+00 ERR 12 -5.35158085e-01 -1.38894429e+00 -1.85395901e+00 | -6.63992065e-01 -1.27514690e+00 -1.89216320e+00 ERR 13 2.39568156e+00 3.38533211e-01 -1.23584586e+00 | 2.42466302e+00 3.83605123e-01 -1.20333528e+00 ERR 14 -1.54128304e+00 -6.26423241e-01 7.32332135e-01 | -1.46681925e+00 -7.41843528e-01 7.54954982e-01 ERR 15 -3.19240437e-01 1.67683432e+00 2.35747274e+00 | -2.93851711e-01 1.63338531e+00 2.34054350e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFT (Configuration in file "config-Li-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)) = -4.940394800692279 2^p V(r_1,...,r_N) = -5.484664669101285 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 -2.18211632e-01 -7.46926504e-01 -1.80125731e+00 | -9.68210666e-02 -8.88266397e-01 -1.84056166e+00 ERR 1 -7.32833059e-02 7.23862927e-01 -1.75837591e+00 | -1.30239324e-01 7.85547510e-01 -1.49984883e+00 ERR 2 -3.14678944e-01 -2.25535785e+00 2.43663822e+00 | -5.20474204e-01 -2.08949942e+00 2.27999703e+00 ERR 3 6.06173881e-01 2.27842143e+00 1.12299500e+00 | 7.47534596e-01 2.19221831e+00 1.06041346e+00 ERR 4 -2.18211632e-01 -7.46926504e-01 -1.80125731e+00 | -9.68210666e-02 -8.88266397e-01 -1.84056166e+00 ERR 5 -7.32833059e-02 7.23862927e-01 -1.75837591e+00 | -1.30239324e-01 7.85547510e-01 -1.49984883e+00 ERR 6 -3.14678944e-01 -2.25535785e+00 2.43663822e+00 | -5.20474204e-01 -2.08949942e+00 2.27999703e+00 ERR 7 6.06173881e-01 2.27842143e+00 1.12299500e+00 | 7.47534596e-01 2.19221831e+00 1.06041346e+00 ERR 8 -2.18211632e-01 -7.46926504e-01 -1.80125731e+00 | -9.68210666e-02 -8.88266397e-01 -1.84056166e+00 ERR 9 -7.32833059e-02 7.23862927e-01 -1.75837591e+00 | -1.30239324e-01 7.85547510e-01 -1.49984883e+00 ERR 10 -3.14678944e-01 -2.25535785e+00 2.43663822e+00 | -5.20474204e-01 -2.08949942e+00 2.27999703e+00 ERR 11 6.06173881e-01 2.27842143e+00 1.12299500e+00 | 7.47534596e-01 2.19221831e+00 1.06041346e+00 ERR 12 -2.18211632e-01 -7.46926504e-01 -1.80125731e+00 | -9.68210666e-02 -8.88266397e-01 -1.84056166e+00 ERR 13 -7.32833059e-02 7.23862927e-01 -1.75837591e+00 | -1.30239324e-01 7.85547510e-01 -1.49984883e+00 ERR 14 -3.14678944e-01 -2.25535785e+00 2.43663822e+00 | -5.20474204e-01 -2.08949942e+00 2.27999703e+00 ERR 15 6.06173881e-01 2.27842143e+00 1.12299500e+00 | 7.47534596e-01 2.19221831e+00 1.06041346e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFF (Configuration in file "config-Li-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.421561181824228 2^p V(r_1,...,r_N) = -6.558437374455888 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 1.32605343e+00 -1.72223412e+00 -1.86112760e+00 | 1.38106548e+00 -1.77735671e+00 -1.91242829e+00 ERR 1 -3.38721201e-01 7.33037547e-01 -1.24103356e+00 | -3.35543477e-01 7.20611515e-01 -1.23955244e+00 ERR 2 -4.03901500e-01 -3.08425715e-01 1.13622577e+00 | -3.97867469e-01 -2.51081584e-01 1.12689391e+00 ERR 3 -5.83430731e-01 1.29762229e+00 1.96593538e+00 | -6.47654530e-01 1.30782677e+00 2.02508682e+00 ERR 4 1.32605343e+00 -1.72223412e+00 -1.86112760e+00 | 1.38106548e+00 -1.77735671e+00 -1.91242829e+00 ERR 5 -3.38721201e-01 7.33037547e-01 -1.24103356e+00 | -3.35543477e-01 7.20611515e-01 -1.23955244e+00 ERR 6 -4.03901500e-01 -3.08425715e-01 1.13622577e+00 | -3.97867469e-01 -2.51081584e-01 1.12689391e+00 ERR 7 -5.83430731e-01 1.29762229e+00 1.96593538e+00 | -6.47654530e-01 1.30782677e+00 2.02508682e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTT (Configuration in file "config-Li-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)) = -4.531578515494387 2^p V(r_1,...,r_N) = -5.069001858179522 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 -2.79664759e+00 -3.04048923e-01 8.29779205e-01 | -2.66170661e+00 -4.04943600e-01 6.13045670e-01 ERR 1 4.15900906e+00 -7.20105375e-01 -7.02205211e-01 | 3.96285101e+00 -8.46274984e-01 -7.68694213e-01 ERR 2 1.23941582e+00 -3.57877810e-01 -9.94094246e-01 | 1.38575299e+00 -1.65872643e-01 -7.50792724e-01 ERR 3 -2.60177728e+00 1.38203211e+00 8.66520252e-01 | -2.68689738e+00 1.41709123e+00 9.06441267e-01 ERR 4 -2.79664759e+00 -3.04048923e-01 8.29779205e-01 | -2.66170661e+00 -4.04943600e-01 6.13045670e-01 ERR 5 4.15900906e+00 -7.20105375e-01 -7.02205211e-01 | 3.96285101e+00 -8.46274984e-01 -7.68694213e-01 ERR 6 1.23941582e+00 -3.57877810e-01 -9.94094246e-01 | 1.38575299e+00 -1.65872643e-01 -7.50792724e-01 ERR 7 -2.60177728e+00 1.38203211e+00 8.66520252e-01 | -2.68689738e+00 1.41709123e+00 9.06441267e-01 ERR 8 -2.79664759e+00 -3.04048923e-01 8.29779205e-01 | -2.66170661e+00 -4.04943600e-01 6.13045670e-01 ERR 9 4.15900906e+00 -7.20105375e-01 -7.02205211e-01 | 3.96285101e+00 -8.46274984e-01 -7.68694213e-01 ERR 10 1.23941582e+00 -3.57877810e-01 -9.94094246e-01 | 1.38575299e+00 -1.65872643e-01 -7.50792724e-01 ERR 11 -2.60177728e+00 1.38203211e+00 8.66520252e-01 | -2.68689738e+00 1.41709123e+00 9.06441267e-01 ERR 12 -2.79664759e+00 -3.04048923e-01 8.29779205e-01 | -2.66170661e+00 -4.04943600e-01 6.13045670e-01 ERR 13 4.15900906e+00 -7.20105375e-01 -7.02205211e-01 | 3.96285101e+00 -8.46274984e-01 -7.68694213e-01 ERR 14 1.23941582e+00 -3.57877810e-01 -9.94094246e-01 | 1.38575299e+00 -1.65872643e-01 -7.50792724e-01 ERR 15 -2.60177728e+00 1.38203211e+00 8.66520252e-01 | -2.68689738e+00 1.41709123e+00 9.06441267e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTF (Configuration in file "config-Li-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)) = -5.25981775821561 2^p V(r_1,...,r_N) = -5.4809192857363325 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 -1.73242125e+00 -5.01481511e-01 -1.45215886e+00 | -1.69431163e+00 -5.02190186e-01 -1.38743880e+00 ERR 1 1.78340243e+00 -3.81028652e-01 -1.71809396e+00 | 1.82851662e+00 -4.57573756e-01 -1.71098480e+00 ERR 2 1.88075364e+00 6.37361045e-01 1.45963526e+00 | 1.84858447e+00 6.57991372e-01 1.36265258e+00 ERR 3 -1.93173482e+00 2.45149118e-01 1.71061756e+00 | -1.98278945e+00 3.01772570e-01 1.73577101e+00 ERR 4 -1.73242125e+00 -5.01481511e-01 -1.45215886e+00 | -1.69431163e+00 -5.02190186e-01 -1.38743880e+00 ERR 5 1.78340243e+00 -3.81028652e-01 -1.71809396e+00 | 1.82851662e+00 -4.57573756e-01 -1.71098480e+00 ERR 6 1.88075364e+00 6.37361045e-01 1.45963526e+00 | 1.84858447e+00 6.57991372e-01 1.36265258e+00 ERR 7 -1.93173482e+00 2.45149118e-01 1.71061756e+00 | -1.98278945e+00 3.01772570e-01 1.73577101e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FFT (Configuration in file "config-Li-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)) = -4.408168442399548 2^p V(r_1,...,r_N) = -4.5980662316499945 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 -1.49571058e+00 -1.77340580e+00 -6.79610006e-01 | -1.57028693e+00 -1.88742595e+00 -7.08513712e-01 ERR 1 1.90293629e+00 1.92322670e+00 6.97601070e-01 | 1.84877386e+00 1.96138862e+00 6.11584604e-01 ERR 2 1.55494912e+00 -1.59352147e+00 6.36051130e-01 | 1.49108232e+00 -1.53337398e+00 7.05448771e-01 ERR 3 -1.96217483e+00 1.44370057e+00 -6.54042193e-01 | -1.76956925e+00 1.45941131e+00 -6.08519662e-01 ERR 4 -1.49571058e+00 -1.77340580e+00 -6.79610006e-01 | -1.57028693e+00 -1.88742595e+00 -7.08513712e-01 ERR 5 1.90293629e+00 1.92322670e+00 6.97601070e-01 | 1.84877386e+00 1.96138862e+00 6.11584604e-01 ERR 6 1.55494912e+00 -1.59352147e+00 6.36051130e-01 | 1.49108232e+00 -1.53337398e+00 7.05448771e-01 ERR 7 -1.96217483e+00 1.44370057e+00 -6.54042193e-01 | -1.76956925e+00 1.45941131e+00 -6.08519662e-01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Li, PBC = TTT (Configuration in file "config-AlLi-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)) = 19.50216933155971 2^p V(r_1,...,r_N) = 20.598024145647088 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 -1.32969703e+00 2.20296071e+00 -2.45465948e+00 | -1.44643485e+00 2.37366265e+00 -2.43481271e+00 ERR 1 1.31211171e+00 -1.08852902e+00 -3.80985002e+00 | 1.19701690e+00 -1.05198369e+00 -4.05906337e+00 ERR 2 1.32418321e+00 -5.28070839e-01 3.94460009e+00 | 1.59634348e+00 -6.47395232e-01 3.85976622e+00 ERR 3 -1.30659790e+00 -5.86360844e-01 2.31990941e+00 | -1.34692553e+00 -6.74283732e-01 2.63410986e+00 ERR 4 -1.32969703e+00 2.20296071e+00 -2.45465948e+00 | -1.44643485e+00 2.37366265e+00 -2.43481271e+00 ERR 5 1.31211171e+00 -1.08852902e+00 -3.80985002e+00 | 1.19701690e+00 -1.05198369e+00 -4.05906337e+00 ERR 6 1.32418321e+00 -5.28070839e-01 3.94460009e+00 | 1.59634348e+00 -6.47395232e-01 3.85976622e+00 ERR 7 -1.30659790e+00 -5.86360844e-01 2.31990941e+00 | -1.34692553e+00 -6.74283732e-01 2.63410986e+00 ERR 8 -1.32969703e+00 2.20296071e+00 -2.45465948e+00 | -1.44643485e+00 2.37366265e+00 -2.43481271e+00 ERR 9 1.31211171e+00 -1.08852902e+00 -3.80985002e+00 | 1.19701690e+00 -1.05198369e+00 -4.05906337e+00 ERR 10 1.32418321e+00 -5.28070839e-01 3.94460009e+00 | 1.59634348e+00 -6.47395232e-01 3.85976622e+00 ERR 11 -1.30659790e+00 -5.86360844e-01 2.31990941e+00 | -1.34692553e+00 -6.74283732e-01 2.63410986e+00 ERR 12 -1.32969703e+00 2.20296071e+00 -2.45465948e+00 | -1.44643485e+00 2.37366265e+00 -2.43481271e+00 ERR 13 1.31211171e+00 -1.08852902e+00 -3.80985002e+00 | 1.19701690e+00 -1.05198369e+00 -4.05906337e+00 ERR 14 1.32418321e+00 -5.28070839e-01 3.94460009e+00 | 1.59634348e+00 -6.47395232e-01 3.85976622e+00 ERR 15 -1.30659790e+00 -5.86360844e-01 2.31990941e+00 | -1.34692553e+00 -6.74283732e-01 2.63410986e+00 ERR 16 -1.32969703e+00 2.20296071e+00 -2.45465948e+00 | -1.44643485e+00 2.37366265e+00 -2.43481271e+00 ERR 17 1.31211171e+00 -1.08852902e+00 -3.80985002e+00 | 1.19701690e+00 -1.05198369e+00 -4.05906337e+00 ERR 18 1.32418321e+00 -5.28070839e-01 3.94460009e+00 | 1.59634348e+00 -6.47395232e-01 3.85976622e+00 ERR 19 -1.30659790e+00 -5.86360844e-01 2.31990941e+00 | -1.34692553e+00 -6.74283732e-01 2.63410986e+00 ERR 20 -1.32969703e+00 2.20296071e+00 -2.45465948e+00 | -1.44643485e+00 2.37366265e+00 -2.43481271e+00 ERR 21 1.31211171e+00 -1.08852902e+00 -3.80985002e+00 | 1.19701690e+00 -1.05198369e+00 -4.05906337e+00 ERR 22 1.32418321e+00 -5.28070839e-01 3.94460009e+00 | 1.59634348e+00 -6.47395232e-01 3.85976622e+00 ERR 23 -1.30659790e+00 -5.86360844e-01 2.31990941e+00 | -1.34692553e+00 -6.74283732e-01 2.63410986e+00 ERR 24 -1.32969703e+00 2.20296071e+00 -2.45465948e+00 | -1.44643485e+00 2.37366265e+00 -2.43481271e+00 ERR 25 1.31211171e+00 -1.08852902e+00 -3.80985002e+00 | 1.19701690e+00 -1.05198369e+00 -4.05906337e+00 ERR 26 1.32418321e+00 -5.28070839e-01 3.94460009e+00 | 1.59634348e+00 -6.47395232e-01 3.85976622e+00 ERR 27 -1.30659790e+00 -5.86360844e-01 2.31990941e+00 | -1.34692553e+00 -6.74283732e-01 2.63410986e+00 ERR 28 -1.32969703e+00 2.20296071e+00 -2.45465948e+00 | -1.44643485e+00 2.37366265e+00 -2.43481271e+00 ERR 29 1.31211171e+00 -1.08852902e+00 -3.80985002e+00 | 1.19701690e+00 -1.05198369e+00 -4.05906337e+00 ERR 30 1.32418321e+00 -5.28070839e-01 3.94460009e+00 | 1.59634348e+00 -6.47395232e-01 3.85976622e+00 ERR 31 -1.30659790e+00 -5.86360844e-01 2.31990941e+00 | -1.34692553e+00 -6.74283732e-01 2.63410986e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Li, PBC = TTF (Configuration in file "config-AlLi-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)) = 13.290002876713064 2^p V(r_1,...,r_N) = 37.36309064566127 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 -4.94313772e+00 -4.65860804e+00 -3.66503888e+00 | -5.01683625e+00 -5.17116702e+00 -4.51809433e+00 ERR 1 4.40777748e+00 3.30545592e+00 -3.32219763e+00 | 3.78831691e+00 2.36424749e+00 -2.33197296e+00 ERR 2 1.87595297e+00 1.25690919e-01 4.29831913e+00 | 2.67850939e+00 1.41705172e+00 4.88350703e+00 ERR 3 -1.34059272e+00 1.22746120e+00 2.68891739e+00 | -1.44999005e+00 1.38986781e+00 1.96656025e+00 ERR 4 -4.94313772e+00 -4.65860804e+00 -3.66503888e+00 | -5.01683625e+00 -5.17116702e+00 -4.51809433e+00 ERR 5 4.40777748e+00 3.30545592e+00 -3.32219763e+00 | 3.78831691e+00 2.36424749e+00 -2.33197296e+00 ERR 6 1.87595297e+00 1.25690919e-01 4.29831913e+00 | 2.67850939e+00 1.41705172e+00 4.88350703e+00 ERR 7 -1.34059272e+00 1.22746120e+00 2.68891739e+00 | -1.44999005e+00 1.38986781e+00 1.96656025e+00 ERR 8 -4.94313772e+00 -4.65860804e+00 -3.66503888e+00 | -5.01683625e+00 -5.17116702e+00 -4.51809433e+00 ERR 9 4.40777748e+00 3.30545592e+00 -3.32219763e+00 | 3.78831691e+00 2.36424749e+00 -2.33197296e+00 ERR 10 1.87595297e+00 1.25690919e-01 4.29831913e+00 | 2.67850939e+00 1.41705172e+00 4.88350703e+00 ERR 11 -1.34059272e+00 1.22746120e+00 2.68891739e+00 | -1.44999005e+00 1.38986781e+00 1.96656025e+00 ERR 12 -4.94313772e+00 -4.65860804e+00 -3.66503888e+00 | -5.01683625e+00 -5.17116702e+00 -4.51809433e+00 ERR 13 4.40777748e+00 3.30545592e+00 -3.32219763e+00 | 3.78831691e+00 2.36424749e+00 -2.33197296e+00 ERR 14 1.87595297e+00 1.25690919e-01 4.29831913e+00 | 2.67850939e+00 1.41705172e+00 4.88350703e+00 ERR 15 -1.34059272e+00 1.22746120e+00 2.68891739e+00 | -1.44999005e+00 1.38986781e+00 1.96656025e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Li, PBC = TFT (Configuration in file "config-AlLi-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)) = 15.422153889595315 2^p V(r_1,...,r_N) = 31.96625605814272 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 -4.67198913e+00 -1.14174606e+01 -2.00123428e+00 | -4.92887078e+00 -1.22786782e+01 -2.44631773e+00 ERR 1 4.95886859e+00 1.31038176e+01 -1.89673529e+00 | 5.11651602e+00 1.38992604e+01 -1.83453477e+00 ERR 2 1.23566297e+00 -5.89709134e+00 4.31029795e+00 | 1.08338612e+00 -5.82796121e+00 4.36098540e+00 ERR 3 -1.52254243e+00 4.21073431e+00 -4.12328382e-01 | -1.27103136e+00 4.20737904e+00 -8.01329048e-02 ERR 4 -4.67198913e+00 -1.14174606e+01 -2.00123428e+00 | -4.92887078e+00 -1.22786782e+01 -2.44631773e+00 ERR 5 4.95886859e+00 1.31038176e+01 -1.89673529e+00 | 5.11651602e+00 1.38992604e+01 -1.83453477e+00 ERR 6 1.23566297e+00 -5.89709134e+00 4.31029795e+00 | 1.08338612e+00 -5.82796121e+00 4.36098540e+00 ERR 7 -1.52254243e+00 4.21073431e+00 -4.12328382e-01 | -1.27103136e+00 4.20737904e+00 -8.01329048e-02 ERR 8 -4.67198913e+00 -1.14174606e+01 -2.00123428e+00 | -4.92887078e+00 -1.22786782e+01 -2.44631773e+00 ERR 9 4.95886859e+00 1.31038176e+01 -1.89673529e+00 | 5.11651602e+00 1.38992604e+01 -1.83453477e+00 ERR 10 1.23566297e+00 -5.89709134e+00 4.31029795e+00 | 1.08338612e+00 -5.82796121e+00 4.36098540e+00 ERR 11 -1.52254243e+00 4.21073431e+00 -4.12328382e-01 | -1.27103136e+00 4.20737904e+00 -8.01329048e-02 ERR 12 -4.67198913e+00 -1.14174606e+01 -2.00123428e+00 | -4.92887078e+00 -1.22786782e+01 -2.44631773e+00 ERR 13 4.95886859e+00 1.31038176e+01 -1.89673529e+00 | 5.11651602e+00 1.38992604e+01 -1.83453477e+00 ERR 14 1.23566297e+00 -5.89709134e+00 4.31029795e+00 | 1.08338612e+00 -5.82796121e+00 4.36098540e+00 ERR 15 -1.52254243e+00 4.21073431e+00 -4.12328382e-01 | -1.27103136e+00 4.20737904e+00 -8.01329048e-02 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Li, PBC = TFF (Configuration in file "config-AlLi-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)) = 9.37568591883801 2^p V(r_1,...,r_N) = 22.893302381745986 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 -1.83940620e+00 -7.19168598e+00 -6.20636387e+00 | -2.19205340e+00 -8.64344267e+00 -6.20394909e+00 ERR 1 2.06522079e+00 5.14364743e+00 -4.10548960e+00 | 2.06641524e+00 6.73417432e+00 -4.42449778e+00 ERR 2 4.46993697e+00 -8.85538297e+00 4.22244088e+00 | 5.45269390e+00 -1.05167911e+01 4.46359953e+00 ERR 3 -4.69575156e+00 1.09034215e+01 6.08941259e+00 | -5.32705574e+00 1.24260594e+01 6.16484733e+00 ERR 4 -1.83940620e+00 -7.19168598e+00 -6.20636387e+00 | -2.19205340e+00 -8.64344267e+00 -6.20394909e+00 ERR 5 2.06522079e+00 5.14364743e+00 -4.10548960e+00 | 2.06641524e+00 6.73417432e+00 -4.42449778e+00 ERR 6 4.46993697e+00 -8.85538297e+00 4.22244088e+00 | 5.45269390e+00 -1.05167911e+01 4.46359953e+00 ERR 7 -4.69575156e+00 1.09034215e+01 6.08941259e+00 | -5.32705574e+00 1.24260594e+01 6.16484733e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Li, PBC = FTT (Configuration in file "config-AlLi-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)) = -3.803809263559975 2^p V(r_1,...,r_N) = 9.36694870870956 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 -1.06481194e+01 -4.61146231e+00 -2.72463491e-01 | -1.34879660e+01 -5.19492591e+00 -7.63282227e-02 ERR 1 9.14438613e+00 3.20322974e+00 -5.60383532e-01 | 1.12163587e+01 3.18003498e+00 -1.58748783e+00 ERR 2 3.54423366e+00 -1.49396665e+00 1.56405055e+00 | 4.12264434e+00 -7.29459625e-01 3.87657983e+00 ERR 3 -2.04050038e+00 2.90219922e+00 -7.31203528e-01 | -1.85103701e+00 2.74435055e+00 -2.21276378e+00 ERR 4 -1.06481194e+01 -4.61146231e+00 -2.72463491e-01 | -1.34879660e+01 -5.19492591e+00 -7.63282227e-02 ERR 5 9.14438613e+00 3.20322974e+00 -5.60383532e-01 | 1.12163587e+01 3.18003498e+00 -1.58748783e+00 ERR 6 3.54423366e+00 -1.49396665e+00 1.56405055e+00 | 4.12264434e+00 -7.29459625e-01 3.87657983e+00 ERR 7 -2.04050038e+00 2.90219922e+00 -7.31203528e-01 | -1.85103701e+00 2.74435055e+00 -2.21276378e+00 ERR 8 -1.06481194e+01 -4.61146231e+00 -2.72463491e-01 | -1.34879660e+01 -5.19492591e+00 -7.63282227e-02 ERR 9 9.14438613e+00 3.20322974e+00 -5.60383532e-01 | 1.12163587e+01 3.18003498e+00 -1.58748783e+00 ERR 10 3.54423366e+00 -1.49396665e+00 1.56405055e+00 | 4.12264434e+00 -7.29459625e-01 3.87657983e+00 ERR 11 -2.04050038e+00 2.90219922e+00 -7.31203528e-01 | -1.85103701e+00 2.74435055e+00 -2.21276378e+00 ERR 12 -1.06481194e+01 -4.61146231e+00 -2.72463491e-01 | -1.34879660e+01 -5.19492591e+00 -7.63282227e-02 ERR 13 9.14438613e+00 3.20322974e+00 -5.60383532e-01 | 1.12163587e+01 3.18003498e+00 -1.58748783e+00 ERR 14 3.54423366e+00 -1.49396665e+00 1.56405055e+00 | 4.12264434e+00 -7.29459625e-01 3.87657983e+00 ERR 15 -2.04050038e+00 2.90219922e+00 -7.31203528e-01 | -1.85103701e+00 2.74435055e+00 -2.21276378e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Li, PBC = FTF (Configuration in file "config-AlLi-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)) = 11.071174405500175 2^p V(r_1,...,r_N) = 24.795855246057116 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 -4.77995469e+00 1.51180972e+00 -6.02792215e+00 | -5.17769841e+00 1.35361699e+00 -6.38835059e+00 ERR 1 6.56200776e+00 -3.09205347e-01 -6.49421656e+00 | 7.07091586e+00 -3.40975398e-01 -6.01101789e+00 ERR 2 1.11899102e+01 4.26088628e-01 4.16718209e+00 | 1.33204262e+01 1.02113328e+00 3.45448068e+00 ERR 3 -1.29719633e+01 -1.62869301e+00 8.35495661e+00 | -1.52136436e+01 -2.03377488e+00 8.94488780e+00 ERR 4 -4.77995469e+00 1.51180972e+00 -6.02792215e+00 | -5.17769841e+00 1.35361699e+00 -6.38835059e+00 ERR 5 6.56200776e+00 -3.09205347e-01 -6.49421656e+00 | 7.07091586e+00 -3.40975398e-01 -6.01101789e+00 ERR 6 1.11899102e+01 4.26088628e-01 4.16718209e+00 | 1.33204262e+01 1.02113328e+00 3.45448068e+00 ERR 7 -1.29719633e+01 -1.62869301e+00 8.35495661e+00 | -1.52136436e+01 -2.03377488e+00 8.94488780e+00 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Li, PBC = FFT (Configuration in file "config-AlLi-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)) = 10.00914177747014 2^p V(r_1,...,r_N) = 23.784855197347994 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 -7.43289619e+00 -5.20567404e+00 -2.02975401e+00 | -7.89438623e+00 -5.79521869e+00 -1.87388326e+00 ERR 1 4.69223807e+00 9.37507109e+00 -1.46382598e+00 | 4.79762894e+00 1.02789140e+01 -2.43810021e+00 ERR 2 6.26231902e+00 -8.62216169e+00 3.03188748e+00 | 7.07556408e+00 -9.84791562e+00 3.64932969e+00 ERR 3 -3.52166091e+00 4.45276464e+00 4.61692508e-01 | -3.97880678e+00 5.36422036e+00 6.62653777e-01 ERR 4 -7.43289619e+00 -5.20567404e+00 -2.02975401e+00 | -7.89438623e+00 -5.79521869e+00 -1.87388326e+00 ERR 5 4.69223807e+00 9.37507109e+00 -1.46382598e+00 | 4.79762894e+00 1.02789140e+01 -2.43810021e+00 ERR 6 6.26231902e+00 -8.62216169e+00 3.03188748e+00 | 7.07556408e+00 -9.84791562e+00 3.64932969e+00 ERR 7 -3.52166091e+00 4.45276464e+00 4.61692508e-01 | -3.97880678e+00 5.36422036e+00 6.62653777e-01 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.