!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 Supported species : Al Cu Fe Mg Si 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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -2.29345810664 2^p V(r_1,...,r_N) = -2.29345810664 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 -6.46487912e+00 -1.06124614e+01 -1.14962367e+01 | -6.46487912e+00 -1.06124614e+01 -1.14962367e+01 1 4.60529374e+00 3.25124403e+00 -2.78959619e+00 | 4.60529374e+00 3.25124403e+00 -2.78959619e+00 2 5.10333428e+00 -3.91133460e+00 5.88056467e+00 | 5.10333428e+00 -3.91133460e+00 5.88056467e+00 3 -3.24374890e+00 1.12725520e+01 8.40526820e+00 | -3.24374890e+00 1.12725520e+01 8.40526820e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 0.00398983915269 2^p V(r_1,...,r_N) = 0.00398983915269 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 -8.75796598e+00 -5.78261920e+00 -5.71078388e+00 | -8.75796598e+00 -5.78261920e+00 -5.71078388e+00 1 6.12505894e+00 5.23994831e+00 -7.97357186e+00 | 6.12505894e+00 5.23994831e+00 -7.97357186e+00 2 1.18252767e+01 -1.28617280e+01 1.03780789e+01 | 1.18252767e+01 -1.28617280e+01 1.03780789e+01 3 -9.19236969e+00 1.34043989e+01 3.30627682e+00 | -9.19236969e+00 1.34043989e+01 3.30627682e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 2.79605977013 2^p V(r_1,...,r_N) = 2.79605977013 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 -8.97244890e+00 -1.21662531e+01 -1.52612897e+01 | -8.97244890e+00 -1.21662531e+01 -1.52612897e+01 1 1.19129712e+01 1.21168808e+01 -6.83254061e+00 | 1.19129712e+01 1.21168808e+01 -6.83254061e+00 2 7.36816041e+00 -1.00382312e+01 1.08921937e+01 | 7.36816041e+00 -1.00382312e+01 1.08921937e+01 3 -1.03086827e+01 1.00876035e+01 1.12016366e+01 | -1.03086827e+01 1.00876035e+01 1.12016366e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 21.9302644497 2^p V(r_1,...,r_N) = 21.9302644497 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 -6.48354634e+01 -6.13193927e+01 -8.15108449e+01 | -6.48354634e+01 -6.13193927e+01 -8.15108449e+01 1 2.38507428e+01 4.91295527e+01 -9.94989835e+00 | 2.38507428e+01 4.91295527e+01 -9.94989835e+00 2 4.96891183e+01 -3.15129078e+01 6.46027080e+01 | 4.96891183e+01 -3.15129078e+01 6.46027080e+01 3 -8.70439767e+00 4.37027478e+01 2.68580352e+01 | -8.70439767e+00 4.37027478e+01 2.68580352e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -2.8873809223 2^p V(r_1,...,r_N) = -2.8873809223 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 -6.55764447e+00 -5.46743586e+00 -4.26199256e+00 | -6.55764447e+00 -5.46743586e+00 -4.26199256e+00 1 5.96532653e+00 5.06205701e+00 -6.50271339e+00 | 5.96532653e+00 5.06205701e+00 -6.50271339e+00 2 6.42342735e+00 -6.78993847e+00 4.50752065e+00 | 6.42342735e+00 -6.78993847e+00 4.50752065e+00 3 -5.83110941e+00 7.19531733e+00 6.25718530e+00 | -5.83110941e+00 7.19531733e+00 6.25718530e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -3.11809096072 2^p V(r_1,...,r_N) = -3.11809096072 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 -2.35578908e+00 -2.77521072e+00 -4.29017188e+00 | -2.35578908e+00 -2.77521072e+00 -4.29017188e+00 1 8.75381761e+00 2.23954469e+00 -7.48385777e+00 | 8.75381761e+00 2.23954469e+00 -7.48385777e+00 2 4.42830367e+00 -5.69479839e+00 5.20001908e+00 | 4.42830367e+00 -5.69479839e+00 5.20001908e+00 3 -1.08263322e+01 6.23046442e+00 6.57401057e+00 | -1.08263322e+01 6.23046442e+00 6.57401057e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -0.457050591453 2^p V(r_1,...,r_N) = -0.457050591453 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 -6.78730460e+00 -8.56782582e+00 -8.62926579e+00 | -6.78730460e+00 -8.56782582e+00 -8.62926579e+00 1 1.09731917e+01 6.39915040e+00 -1.02736309e+01 | 1.09731917e+01 6.39915040e+00 -1.02736309e+01 2 6.83722812e+00 -2.99036471e+00 5.68971255e+00 | 6.83722812e+00 -2.99036471e+00 5.68971255e+00 3 -1.10231152e+01 5.15904013e+00 1.32131842e+01 | -1.10231152e+01 5.15904013e+00 1.32131842e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -6.43003563689 2^p V(r_1,...,r_N) = -6.43003563689 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 -2.71452356e+00 -4.39412016e+00 -3.50589355e+00 | -2.71452356e+00 -4.39412016e+00 -3.50589355e+00 1 5.42849121e+00 3.32357462e+00 -5.29522262e+00 | 5.42849121e+00 3.32357462e+00 -5.29522262e+00 2 1.77156522e+00 -1.57826537e+00 2.65242715e+00 | 1.77156522e+00 -1.57826537e+00 2.65242715e+00 3 -4.48553287e+00 2.64881091e+00 6.14868902e+00 | -4.48553287e+00 2.64881091e+00 6.14868902e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -8.31101205583 2^p V(r_1,...,r_N) = -8.31101205583 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 -7.95698365e-01 -1.30030422e+00 -1.12917276e+00 | -7.95698365e-01 -1.30030422e+00 -1.12917276e+00 1 1.20832308e+00 1.07234875e+00 -1.00481662e+00 | 1.20832308e+00 1.07234875e+00 -1.00481662e+00 2 8.18548985e-01 -5.92046167e-01 7.06709509e-01 | 8.18548985e-01 -5.92046167e-01 7.06709509e-01 3 -1.23117370e+00 8.20001637e-01 1.42727987e+00 | -1.23117370e+00 8.20001637e-01 1.42727987e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.63377959999 2^p V(r_1,...,r_N) = -7.63377959999 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 -2.89698762e+00 -1.84100535e+00 -3.35358067e+00 | -2.89698762e+00 -1.84100535e+00 -3.35358067e+00 1 8.73758764e-01 2.06604436e+00 -1.57226696e+00 | 8.73758764e-01 2.06604436e+00 -1.57226696e+00 2 3.31785871e+00 -9.50688682e-01 3.95287751e+00 | 3.31785871e+00 -9.50688682e-01 3.95287751e+00 3 -1.29462985e+00 7.25649671e-01 9.72970117e-01 | -1.29462985e+00 7.25649671e-01 9.72970117e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -0.479378529822 2^p V(r_1,...,r_N) = -0.479378529822 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 -1.06088899e+01 -7.95450522e+00 -1.09231793e+01 | -1.06088899e+01 -7.95450522e+00 -1.09231793e+01 1 1.28063360e+01 7.42391170e+00 -1.33800108e+01 | 1.28063360e+01 7.42391170e+00 -1.33800108e+01 2 9.06684602e+00 -9.48089782e+00 1.26073985e+01 | 9.06684602e+00 -9.48089782e+00 1.26073985e+01 3 -1.12642921e+01 1.00114913e+01 1.16957916e+01 | -1.12642921e+01 1.00114913e+01 1.16957916e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -8.04641168182 2^p V(r_1,...,r_N) = -8.04641168182 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 -2.42035302e+00 -2.23131992e+00 -1.38618692e+00 | -2.42035302e+00 -2.23131992e+00 -1.38618692e+00 1 2.14013779e+00 2.05389365e+00 -9.21330166e-01 | 2.14013779e+00 2.05389365e+00 -9.21330166e-01 2 9.81796591e-01 -4.11766140e-01 1.58690098e+00 | 9.81796591e-01 -4.11766140e-01 1.58690098e+00 3 -7.01581367e-01 5.89192419e-01 7.20616113e-01 | -7.01581367e-01 5.89192419e-01 7.20616113e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -4.45086599895 2^p V(r_1,...,r_N) = -4.45086599895 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 -3.29834718e+00 -3.12891096e+00 -2.23176511e+00 | -3.29834718e+00 -3.12891096e+00 -2.23176511e+00 1 -2.52556970e-01 1.07262747e+01 -1.15115700e+01 | -2.52556970e-01 1.07262747e+01 -1.15115700e+01 2 8.70943723e+00 -9.93240283e+00 9.30096351e+00 | 8.70943723e+00 -9.93240283e+00 9.30096351e+00 3 -5.15853308e+00 2.33503906e+00 4.44237162e+00 | -5.15853308e+00 2.33503906e+00 4.44237162e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 0.859342148788 2^p V(r_1,...,r_N) = 0.859342148788 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 -1.41717557e+01 -1.68064500e+01 -1.25929969e+01 | -1.41717557e+01 -1.68064500e+01 -1.25929969e+01 1 2.05087246e+01 1.89992741e+01 -9.34638922e+00 | 2.05087246e+01 1.89992741e+01 -9.34638922e+00 2 6.19181090e+00 -9.37179542e+00 1.16674227e+01 | 6.19181090e+00 -9.37179542e+00 1.16674227e+01 3 -1.25287798e+01 7.17897125e+00 1.02719634e+01 | -1.25287798e+01 7.17897125e+00 1.02719634e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 19.6953620255 2^p V(r_1,...,r_N) = 19.6953620255 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 -1.67623435e+01 -8.51704182e+01 -7.63924199e+01 | -1.67623435e+01 -8.51704182e+01 -7.63924199e+01 1 1.85883540e+01 7.91812746e+00 -1.62060944e+01 | 1.85883540e+01 7.91812746e+00 -1.62060944e+01 2 2.66858447e+01 -1.90261101e+01 1.24770033e+01 | 2.66858447e+01 -1.90261101e+01 1.24770033e+01 3 -2.85118552e+01 9.62784008e+01 8.01215110e+01 | -2.85118552e+01 9.62784008e+01 8.01215110e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 16.3978145894 2^p V(r_1,...,r_N) = 16.3978145894 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 -3.39564506e+01 -4.59561979e+01 -1.34379326e+01 | -3.39564506e+01 -4.59561979e+01 -1.34379326e+01 1 6.74077408e+01 3.88804078e+01 -4.82311520e+01 | 6.74077408e+01 3.88804078e+01 -4.82311520e+01 2 1.33630047e+01 -2.92266846e+01 1.77310425e+01 | 1.33630047e+01 -2.92266846e+01 1.77310425e+01 3 -4.68142949e+01 3.63024747e+01 4.39380420e+01 | -4.68142949e+01 3.63024747e+01 4.39380420e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -3.88610197321 2^p V(r_1,...,r_N) = -3.88610197321 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 -1.92733502e+01 -1.55349643e+01 -1.83145585e+01 | -1.92733502e+01 -1.55349643e+01 -1.83145585e+01 1 7.03672299e+00 8.73547603e+00 -3.61290321e+00 | 7.03672299e+00 8.73547603e+00 -3.61290321e+00 2 1.83337421e+01 -4.48716730e+00 1.53738163e+01 | 1.83337421e+01 -4.48716730e+00 1.53738163e+01 3 -6.09711486e+00 1.12866556e+01 6.55364541e+00 | -6.09711486e+00 1.12866556e+01 6.55364541e+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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -6.66785141013 2^p V(r_1,...,r_N) = -6.66785141013 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 1.06508482e+00 1.09853440e+00 5.52422028e-01 | 1.06508482e+00 1.09853440e+00 5.52422028e-01 1 4.63967346e+00 2.63161433e+00 -1.27424244e+01 | 4.63967346e+00 2.63161433e+00 -1.27424244e+01 2 5.79344075e+00 -9.22987526e+00 3.26293060e+00 | 5.79344075e+00 -9.22987526e+00 3.26293060e+00 3 -1.14981990e+01 5.49972653e+00 8.92707175e+00 | -1.14981990e+01 5.49972653e+00 8.92707175e+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=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 0.961383911718 2^p V(r_1,...,r_N) = 0.961383911718 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 -1.73911274e+01 -6.43077819e+00 -1.59171475e+01 | -1.73911274e+01 -6.43077819e+00 -1.59171475e+01 1 7.92855956e+00 5.05250789e+00 -1.23677650e+01 | 7.92855956e+00 5.05250789e+00 -1.23677650e+01 2 3.60146546e+01 -2.82812001e+01 1.52617798e+01 | 3.60146546e+01 -2.82812001e+01 1.52617798e+01 3 -2.65520868e+01 2.96594704e+01 1.30231327e+01 | -2.65520868e+01 2.96594704e+01 1.30231327e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 26.1516000147 2^p V(r_1,...,r_N) = 26.1516000147 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 -4.94789506e+01 -1.09155270e+01 -5.98110447e+01 | -4.94789506e+01 -1.09155270e+01 -5.98110447e+01 1 4.39437947e+01 6.11082817e+01 -5.56445122e+01 | 4.39437947e+01 6.11082817e+01 -5.56445122e+01 2 3.75210056e+01 -7.57498631e+01 1.02332235e+02 | 3.75210056e+01 -7.57498631e+01 1.02332235e+02 3 -3.19858497e+01 2.55571083e+01 1.31233217e+01 | -3.19858497e+01 2.55571083e+01 1.31233217e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -6.28299335578 2^p V(r_1,...,r_N) = -6.28299335578 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 -6.09298448e+00 -6.30578290e+00 -1.62492520e+00 | -6.09298448e+00 -6.30578290e+00 -1.62492520e+00 1 7.19606070e+00 1.19153577e+01 -1.28836196e+01 | 7.19606070e+00 1.19153577e+01 -1.28836196e+01 2 5.92483946e+00 -7.01599560e+00 5.86485915e+00 | 5.92483946e+00 -7.01599560e+00 5.86485915e+00 3 -7.02791568e+00 1.40642082e+00 8.64368563e+00 | -7.02791568e+00 1.40642082e+00 8.64368563e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTT (Configuration in file "config-Mg-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 9.16947956183 2^p V(r_1,...,r_N) = 9.16947956183 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 -8.43397301e+00 -9.58094810e+00 -7.03052204e+00 | -8.43397301e+00 -9.58094810e+00 -7.03052204e+00 1 1.13360634e+01 7.47050939e+00 -1.09547214e+01 | 1.13360634e+01 7.47050939e+00 -1.09547214e+01 2 6.89342151e+00 -6.18147194e+00 6.79332877e+00 | 6.89342151e+00 -6.18147194e+00 6.79332877e+00 3 -9.79551193e+00 8.29191065e+00 1.11919147e+01 | -9.79551193e+00 8.29191065e+00 1.11919147e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTF (Configuration in file "config-Mg-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 11.6385647536 2^p V(r_1,...,r_N) = 11.6385647536 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 -7.58824319e+00 -1.51994091e+01 -1.45895870e+01 | -7.58824319e+00 -1.51994091e+01 -1.45895870e+01 1 4.84517338e+00 6.83827633e+00 -6.13834975e+00 | 4.84517338e+00 6.83827633e+00 -6.13834975e+00 2 1.41040681e+01 -6.22339729e+00 8.67446568e+00 | 1.41040681e+01 -6.22339729e+00 8.67446568e+00 3 -1.13609982e+01 1.45845300e+01 1.20534711e+01 | -1.13609982e+01 1.45845300e+01 1.20534711e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFT (Configuration in file "config-Mg-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 16.5963557201 2^p V(r_1,...,r_N) = 16.5963557201 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 -8.97266464e+00 -1.63403844e+01 -1.90947593e+01 | -8.97266464e+00 -1.63403844e+01 -1.90947593e+01 1 1.05966990e+01 9.77358553e+00 -1.07984392e+01 | 1.05966990e+01 9.77358553e+00 -1.07984392e+01 2 1.17609329e+01 -1.10163839e+01 1.01666222e+01 | 1.17609329e+01 -1.10163839e+01 1.01666222e+01 3 -1.33849673e+01 1.75831827e+01 1.97265763e+01 | -1.33849673e+01 1.75831827e+01 1.97265763e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFF (Configuration in file "config-Mg-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 6.00119634821 2^p V(r_1,...,r_N) = 6.00119634821 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 -4.25525704e+00 -6.16629955e+00 -1.06516809e+01 | -4.25525704e+00 -6.16629955e+00 -1.06516809e+01 1 5.66885426e+00 5.14677053e+00 -5.66069025e+00 | 5.66885426e+00 5.14677053e+00 -5.66069025e+00 2 4.36660372e+00 -5.58302406e+00 4.64114811e+00 | 4.36660372e+00 -5.58302406e+00 4.64114811e+00 3 -5.78020093e+00 6.60255308e+00 1.16712231e+01 | -5.78020093e+00 6.60255308e+00 1.16712231e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTT (Configuration in file "config-Mg-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 5.08763249141 2^p V(r_1,...,r_N) = 5.08763249141 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 -3.72975717e+00 -3.40783041e+00 -3.65090737e+00 | -3.72975717e+00 -3.40783041e+00 -3.65090737e+00 1 4.75170674e+00 3.69445272e+00 -8.44189536e+00 | 4.75170674e+00 3.69445272e+00 -8.44189536e+00 2 6.65227117e+00 -7.66060888e+00 6.77178367e+00 | 6.65227117e+00 -7.66060888e+00 6.77178367e+00 3 -7.67422074e+00 7.37398656e+00 5.32101905e+00 | -7.67422074e+00 7.37398656e+00 5.32101905e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTF (Configuration in file "config-Mg-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 4.73501097618 2^p V(r_1,...,r_N) = 4.73501097618 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 -4.26050449e+00 -6.23893368e+00 -5.47208827e+00 | -4.26050449e+00 -6.23893368e+00 -5.47208827e+00 1 7.60848079e+00 6.16062902e+00 -5.68197238e+00 | 7.60848079e+00 6.16062902e+00 -5.68197238e+00 2 4.09664981e+00 -4.43606278e+00 4.93057132e+00 | 4.09664981e+00 -4.43606278e+00 4.93057132e+00 3 -7.44462611e+00 4.51436744e+00 6.22348933e+00 | -7.44462611e+00 4.51436744e+00 6.22348933e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FFT (Configuration in file "config-Mg-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14.7583005029 2^p V(r_1,...,r_N) = 14.7583005029 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 -1.35304532e+01 -9.56387361e+00 -9.73869312e+00 | -1.35304532e+01 -9.56387361e+00 -9.73869312e+00 1 1.63952818e+01 1.15753500e+01 -1.31644623e+01 | 1.63952818e+01 1.15753500e+01 -1.31644623e+01 2 7.30443921e+00 -1.59509077e+01 1.35740564e+01 | 7.30443921e+00 -1.59509077e+01 1.35740564e+01 3 -1.01692677e+01 1.39394313e+01 9.32909904e+00 | -1.01692677e+01 1.39394313e+01 9.32909904e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTT (Configuration in file "config-Si-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 24.2067295536 2^p V(r_1,...,r_N) = 24.2067295536 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 -1.88136625e+01 -7.42161913e+01 -7.11696387e+01 | -1.88136625e+01 -7.42161913e+01 -7.11696387e+01 1 2.21875605e+00 2.93325741e+01 -1.69861776e+01 | 2.21875605e+00 2.93325741e+01 -1.69861776e+01 2 3.88189047e+01 -3.21697062e+01 3.27719058e+01 | 3.88189047e+01 -3.21697062e+01 3.27719058e+01 3 -2.22239982e+01 7.70533233e+01 5.53839104e+01 | -2.22239982e+01 7.70533233e+01 5.53839104e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TTF (Configuration in file "config-Si-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12.9364671137 2^p V(r_1,...,r_N) = 12.9364671137 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 -4.41977161e+01 -3.06334543e+01 -3.24493501e+01 | -4.41977161e+01 -3.06334543e+01 -3.24493501e+01 1 4.91262714e+01 4.20401233e+01 -1.89273045e+01 | 4.91262714e+01 4.20401233e+01 -1.89273045e+01 2 2.18580325e+01 -1.97400225e+01 2.36676897e+01 | 2.18580325e+01 -1.97400225e+01 2.36676897e+01 3 -2.67865877e+01 8.33335357e+00 2.77089650e+01 | -2.67865877e+01 8.33335357e+00 2.77089650e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFT (Configuration in file "config-Si-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12.2338187002 2^p V(r_1,...,r_N) = 12.2338187002 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 -1.76416441e+01 -3.55807952e+00 -2.02142959e+01 | -1.76416441e+01 -3.55807952e+00 -2.02142959e+01 1 2.71002878e+01 1.91204142e+01 -3.99903755e+01 | 2.71002878e+01 1.91204142e+01 -3.99903755e+01 2 3.33773595e+01 -4.89263773e+01 3.05700910e+01 | 3.33773595e+01 -4.89263773e+01 3.05700910e+01 3 -4.28360033e+01 3.33640426e+01 2.96345804e+01 | -4.28360033e+01 3.33640426e+01 2.96345804e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = TFF (Configuration in file "config-Si-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 42.1561403515 2^p V(r_1,...,r_N) = 42.1561403515 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 -5.82340139e+01 -2.16163408e+01 -8.02920653e+01 | -5.82340139e+01 -2.16163408e+01 -8.02920653e+01 1 1.69197345e+01 2.70325019e+01 -2.36560112e+01 | 1.69197345e+01 2.70325019e+01 -2.36560112e+01 2 1.11670131e+02 -7.38810610e+01 8.50134076e+01 | 1.11670131e+02 -7.38810610e+01 8.50134076e+01 3 -7.03558512e+01 6.84648999e+01 1.89346690e+01 | -7.03558512e+01 6.84648999e+01 1.89346690e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTT (Configuration in file "config-Si-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 35.0769889481 2^p V(r_1,...,r_N) = 35.0769889481 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 -1.03000012e+02 -7.93932073e+01 -3.83826814e+01 | -1.03000012e+02 -7.93932073e+01 -3.83826814e+01 1 8.47015111e+01 7.19862359e+01 -1.56752060e+01 | 8.47015111e+01 7.19862359e+01 -1.56752060e+01 2 5.81903504e+01 -1.78511388e+01 4.19238181e+01 | 5.81903504e+01 -1.78511388e+01 4.19238181e+01 3 -3.98918491e+01 2.52581101e+01 1.21340693e+01 | -3.98918491e+01 2.52581101e+01 1.21340693e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FTF (Configuration in file "config-Si-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -5.40221713866 2^p V(r_1,...,r_N) = -5.40221713866 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 -9.05313412e+00 -5.14245492e+00 -1.41624758e+01 | -9.05313412e+00 -5.14245492e+00 -1.41624758e+01 1 8.47480855e+00 3.26782681e+00 -1.50985789e+01 | 8.47480855e+00 3.26782681e+00 -1.50985789e+01 2 1.25928067e+01 -8.46463842e+00 1.80042801e+01 | 1.25928067e+01 -8.46463842e+00 1.80042801e+01 3 -1.20144811e+01 1.03392665e+01 1.12567746e+01 | -1.20144811e+01 1.03392665e+01 1.12567746e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Si, PBC = FFT (Configuration in file "config-Si-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -5.92380469387 2^p V(r_1,...,r_N) = -5.92380469387 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 -1.24300393e+01 -1.06031039e+01 -1.63314174e+01 | -1.24300393e+01 -1.06031039e+01 -1.63314174e+01 1 1.12316878e+01 8.43012770e+00 -9.45576288e+00 | 1.12316878e+01 8.43012770e+00 -9.45576288e+00 2 1.05180490e+01 -6.78514638e+00 1.41174915e+01 | 1.05180490e+01 -6.78514638e+00 1.41174915e+01 3 -9.31969756e+00 8.95812258e+00 1.16696889e+01 | -9.31969756e+00 8.95812258e+00 1.16696889e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu Fe Mg Si, PBC = TTT (Configuration in file "config-AlCuFeMgSi-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 77.7461571011 2^p V(r_1,...,r_N) = 77.7461571011 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 -7.29452488e+00 -1.50584220e+01 -9.93341967e+00 | -7.29452488e+00 -1.50584220e+01 -9.93341967e+00 1 7.68953149e+00 -6.45357763e-02 -2.95840872e+00 | 7.68953149e+00 -6.45357763e-02 -2.95840872e+00 2 2.58344157e+01 -4.13615568e+01 -1.67184376e+01 | 2.58344157e+01 -4.13615568e+01 -1.67184376e+01 3 -7.76560657e+00 -1.09223686e+01 3.06726273e+01 | -7.76560657e+00 -1.09223686e+01 3.06726273e+01 4 -4.07599888e+00 -2.72623565e+00 -5.44035119e+00 | -4.07599888e+00 -2.72623565e+00 -5.44035119e+00 5 6.52848933e+00 3.27063452e+01 -3.52237484e+01 | 6.52848933e+00 3.27063452e+01 -3.52237484e+01 6 3.04241871e+01 -6.09621623e+01 1.32850480e+01 | 3.04241871e+01 -6.09621623e+01 1.32850480e+01 7 -2.47814628e+01 9.89775935e+00 9.54987306e+00 | -2.47814628e+01 9.89775935e+00 9.54987306e+00 8 -4.77966820e+00 2.07025336e+01 -1.95716903e+01 | -4.77966820e+00 2.07025336e+01 -1.95716903e+01 9 -1.31706797e+01 6.66926157e+00 -8.73232116e+00 | -1.31706797e+01 6.66926157e+00 -8.73232116e+00 10 1.42505584e+01 6.46667053e-01 -1.91348936e+01 | 1.42505584e+01 6.46667053e-01 -1.91348936e+01 11 -2.85753584e+00 4.10198581e+00 -1.33712117e+00 | -2.85753584e+00 4.10198581e+00 -1.33712117e+00 12 -2.41391188e+01 -5.57910641e+00 -8.62799116e+00 | -2.41391188e+01 -5.57910641e+00 -8.62799116e+00 13 3.87269595e+01 1.79824163e+01 -4.15422234e+01 | 3.87269595e+01 1.79824163e+01 -4.15422234e+01 14 2.01966029e+01 -1.44525056e+01 7.54139892e+00 | 2.01966029e+01 -1.44525056e+01 7.54139892e+00 15 -3.25699666e+01 1.46739527e+01 1.67206216e+01 | -3.25699666e+01 1.46739527e+01 1.67206216e+01 16 -1.32909308e+01 -3.80244191e+00 -2.72451873e+00 | -1.32909308e+01 -3.80244191e+00 -2.72451873e+00 17 3.00397092e+00 3.82467936e+01 5.61407094e+01 | 3.00397092e+00 3.82467936e+01 5.61407094e+01 18 -1.89654164e+01 2.52459928e+00 1.76610198e+01 | -1.89654164e+01 2.52459928e+00 1.76610198e+01 19 -1.55558891e+00 -1.67299794e+01 2.07247447e+01 | -1.55558891e+00 -1.67299794e+01 2.07247447e+01 20 -1.32180685e+01 -1.52984920e+01 -5.21014128e+01 | -1.32180685e+01 -1.52984920e+01 -5.21014128e+01 21 1.32418099e+01 1.36524000e+01 7.37838380e+00 | 1.32418099e+01 1.36524000e+01 7.37838380e+00 22 1.28168332e+01 -1.48298789e+01 1.01349696e+01 | 1.28168332e+01 -1.48298789e+01 1.01349696e+01 23 -4.63958199e+00 7.28751294e+00 4.73635219e+00 | -4.63958199e+00 7.28751294e+00 4.73635219e+00 24 -2.43809915e+01 6.41648711e+00 -2.12737390e+01 | -2.43809915e+01 6.41648711e+00 -2.12737390e+01 25 8.37735772e+00 1.31349235e+01 -9.41877920e+00 | 8.37735772e+00 1.31349235e+01 -9.41877920e+00 26 8.92573560e+00 -1.27324585e+01 1.79801593e+01 | 8.92573560e+00 -1.27324585e+01 1.79801593e+01 27 -1.29363040e+01 8.14347047e+00 1.02819227e+01 | -1.29363040e+01 8.14347047e+00 1.02819227e+01 28 -1.29062336e+00 1.00245938e+01 -7.67632902e-01 | -1.29062336e+00 1.00245938e+01 -7.67632902e-01 29 2.06028423e+01 8.15500548e+00 1.86228132e+01 | 2.06028423e+01 8.15500548e+00 1.86228132e+01 30 2.26129955e+01 -1.84183196e+01 3.36918210e+00 | 2.26129955e+01 -1.84183196e+01 3.36918210e+00 31 -2.15202218e+01 1.79717556e+01 1.07068632e+01 | -2.15202218e+01 1.79717556e+01 1.07068632e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu Fe Mg Si, PBC = TTF (Configuration in file "config-AlCuFeMgSi-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 52.728022187 2^p V(r_1,...,r_N) = 52.728022187 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 -6.99015176e+00 -1.03680888e+01 -7.11235797e+00 | -6.99015176e+00 -1.03680888e+01 -7.11235797e+00 1 3.20801173e+01 -2.27399684e+01 -1.18549219e+01 | 3.20801173e+01 -2.27399684e+01 -1.18549219e+01 2 -1.44629547e+01 -2.30756747e+01 -1.47663616e+01 | -1.44629547e+01 -2.30756747e+01 -1.47663616e+01 3 -1.59157963e+01 9.16252696e+00 -1.01155569e+00 | -1.59157963e+01 9.16252696e+00 -1.01155569e+00 4 -3.55170102e+00 -1.23146692e+01 -1.64882271e+01 | -3.55170102e+00 -1.23146692e+01 -1.64882271e+01 5 1.74338770e+01 -7.53578160e+00 -1.04152104e+01 | 1.74338770e+01 -7.53578160e+00 -1.04152104e+01 6 1.83452397e+01 -4.93701645e+00 -2.85964402e+00 | 1.83452397e+01 -4.93701645e+00 -2.85964402e+00 7 -1.20707249e+01 -1.54139228e+00 2.51647007e+00 | -1.20707249e+01 -1.54139228e+00 2.51647007e+00 8 -2.48187479e+01 1.12629271e+01 -5.01761050e+00 | -2.48187479e+01 1.12629271e+01 -5.01761050e+00 9 5.68675408e+00 1.09770357e+01 -1.72654792e+01 | 5.68675408e+00 1.09770357e+01 -1.72654792e+01 10 2.45463570e+00 -1.17085638e+00 1.15785861e+01 | 2.45463570e+00 -1.17085638e+00 1.15785861e+01 11 -1.70890588e+01 7.48158913e+00 1.07601307e+01 | -1.70890588e+01 7.48158913e+00 1.07601307e+01 12 7.71224033e-01 4.52367921e+00 -7.44048701e+00 | 7.71224033e-01 4.52367921e+00 -7.44048701e+00 13 7.50984779e+00 3.87595169e+00 -5.86066799e+00 | 7.50984779e+00 3.87595169e+00 -5.86066799e+00 14 6.30058006e+00 3.24593826e+01 -6.30006264e+00 | 6.30058006e+00 3.24593826e+01 -6.30006264e+00 15 -1.82679300e+01 1.31866282e+01 -1.76703649e+01 | -1.82679300e+01 1.31866282e+01 -1.76703649e+01 16 -7.50791946e+00 -9.56191592e+00 4.76835066e+00 | -7.50791946e+00 -9.56191592e+00 4.76835066e+00 17 3.75901906e+00 1.14596220e+00 9.04950734e+00 | 3.75901906e+00 1.14596220e+00 9.04950734e+00 18 -2.99436139e+00 -8.25375640e+00 5.36867843e+00 | -2.99436139e+00 -8.25375640e+00 5.36867843e+00 19 -7.87630418e+00 -6.92920684e+00 1.04827581e+01 | -7.87630418e+00 -6.92920684e+00 1.04827581e+01 20 -4.60676344e+00 3.86681021e+00 9.23858415e-01 | -4.60676344e+00 3.86681021e+00 9.23858415e-01 21 8.68994664e+00 -1.43250737e+01 1.57405528e+01 | 8.68994664e+00 -1.43250737e+01 1.57405528e+01 22 2.99804885e+00 1.37913720e+00 5.58915928e+00 | 2.99804885e+00 1.37913720e+00 5.58915928e+00 23 6.84588374e+00 6.00355469e+00 7.90913999e+00 | 6.84588374e+00 6.00355469e+00 7.90913999e+00 24 -7.18007902e+00 5.64862708e+00 -6.07233732e+00 | -7.18007902e+00 5.64862708e+00 -6.07233732e+00 25 -8.50540408e-01 1.20711988e+01 -1.25699203e+00 | -8.50540408e-01 1.20711988e+01 -1.25699203e+00 26 6.42802862e-01 2.34742342e+00 9.87630385e+00 | 6.42802862e-01 2.34742342e+00 9.87630385e+00 27 -6.28680734e+00 3.50200080e+00 4.44830693e+00 | -6.28680734e+00 3.50200080e+00 4.44830693e+00 28 -2.60177233e+00 -3.66077414e+01 -1.50184171e+01 | -2.60177233e+00 -3.66077414e+01 -1.50184171e+01 29 3.74066098e+01 -1.50992911e+00 8.45672052e+00 | 3.74066098e+01 -1.50992911e+00 8.45672052e+00 30 2.54727950e+01 -3.14733414e+01 -6.10664305e+00 | 2.54727950e+01 -3.14733414e+01 -6.10664305e+00 31 -2.33257687e+01 6.34499775e+01 4.50488170e+01 | -2.33257687e+01 6.34499775e+01 4.50488170e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu Fe Mg Si, PBC = TFT (Configuration in file "config-AlCuFeMgSi-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 71.7172414674 2^p V(r_1,...,r_N) = 71.7172414674 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 -2.30284294e+01 -1.09008200e+01 3.42711049e+00 | -2.30284294e+01 -1.09008200e+01 3.42711049e+00 1 2.37643293e+01 1.18218444e+01 -2.84844541e+01 | 2.37643293e+01 1.18218444e+01 -2.84844541e+01 2 -1.67784461e+01 -3.07299067e+01 2.35153266e+01 | -1.67784461e+01 -3.07299067e+01 2.35153266e+01 3 -8.67848430e+00 -1.08899362e+01 -9.30662414e+00 | -8.67848430e+00 -1.08899362e+01 -9.30662414e+00 4 1.38751016e+01 3.14631036e+00 -4.57619146e+00 | 1.38751016e+01 3.14631036e+00 -4.57619146e+00 5 1.77627931e+01 -4.28740069e+00 -1.14336224e+01 | 1.77627931e+01 -4.28740069e+00 -1.14336224e+01 6 4.02402662e+00 -9.67843697e+00 -2.21784530e-01 | 4.02402662e+00 -9.67843697e+00 -2.21784530e-01 7 -2.30085959e+01 -1.78926021e+01 -2.93431647e+00 | -2.30085959e+01 -1.78926021e+01 -2.93431647e+00 8 -8.00006634e+01 -2.72036249e+00 -4.95294884e+01 | -8.00006634e+01 -2.72036249e+00 -4.95294884e+01 9 4.84895178e+01 6.65041903e+00 -1.56846267e+01 | 4.84895178e+01 6.65041903e+00 -1.56846267e+01 10 2.96164799e+01 1.41144169e+01 4.05444900e+01 | 2.96164799e+01 1.41144169e+01 4.05444900e+01 11 -1.59163455e+01 3.50643717e-01 2.39912417e+01 | -1.59163455e+01 3.50643717e-01 2.39912417e+01 12 -1.17782627e+01 2.09233859e+00 -1.00005816e+01 | -1.17782627e+01 2.09233859e+00 -1.00005816e+01 13 1.03784169e+01 1.42961698e+01 -3.46073379e+00 | 1.03784169e+01 1.42961698e+01 -3.46073379e+00 14 2.54424961e+01 2.81955886e+01 -3.29067730e+00 | 2.54424961e+01 2.81955886e+01 -3.29067730e+00 15 1.19432616e+01 4.92710145e+00 -2.49306514e+01 | 1.19432616e+01 4.92710145e+00 -2.49306514e+01 16 -1.58986493e+01 -3.54733978e+01 3.73705077e+00 | -1.58986493e+01 -3.54733978e+01 3.73705077e+00 17 2.44069872e+01 5.03862791e+01 -1.01967074e+01 | 2.44069872e+01 5.03862791e+01 -1.01967074e+01 18 -1.11526991e+01 -2.11968581e+01 9.21060581e+00 | -1.11526991e+01 -2.11968581e+01 9.21060581e+00 19 -9.32511898e+00 -8.79911950e+00 6.61065237e+00 | -9.32511898e+00 -8.79911950e+00 6.61065237e+00 20 3.28638345e+00 -2.54434799e+01 -2.44575283e+01 | 3.28638345e+00 -2.54434799e+01 -2.44575283e+01 21 2.48147200e+01 2.82704072e+00 -1.19535089e-02 | 2.48147200e+01 2.82704072e+00 -1.19535089e-02 22 5.62463580e+00 -1.24160691e+01 3.01133501e+00 | 5.62463580e+00 -1.24160691e+01 3.01133501e+00 23 -1.76966530e+01 2.61692510e+01 3.97871293e+01 | -1.76966530e+01 2.61692510e+01 3.97871293e+01 24 -4.57294658e+00 9.03892993e+00 7.06758566e+00 | -4.57294658e+00 9.03892993e+00 7.06758566e+00 25 -1.86424779e+01 -4.57582978e-01 1.01151490e+01 | -1.86424779e+01 -4.57582978e-01 1.01151490e+01 26 7.71445479e+00 6.46096937e+00 4.58397834e-01 | 7.71445479e+00 6.46096937e+00 4.58397834e-01 27 -7.53384143e+00 5.91849938e+00 5.52540538e+00 | -7.53384143e+00 5.91849938e+00 5.52540538e+00 28 -9.73783112e+00 -1.60598393e+01 -1.44859863e+01 | -9.73783112e+00 -1.60598393e+01 -1.44859863e+01 29 1.10077490e+01 1.02954948e+01 1.03491979e+00 | 1.10077490e+01 1.02954948e+01 1.03491979e+00 30 8.61576370e+00 -9.06357014e+00 8.48746926e-01 | 8.61576370e+00 -9.06357014e+00 8.48746926e-01 31 2.98232805e+00 1.93180849e+01 3.41207811e+01 | 2.98232805e+00 1.93180849e+01 3.41207811e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu Fe Mg Si, PBC = TFF (Configuration in file "config-AlCuFeMgSi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 122.282040127 2^p V(r_1,...,r_N) = 122.282040127 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 -4.40250821e+01 -6.40300498e+01 -3.36277459e+01 | -4.40250821e+01 -6.40300498e+01 -3.36277459e+01 1 3.07298470e+01 3.70167235e+01 -3.38224943e+01 | 3.07298470e+01 3.70167235e+01 -3.38224943e+01 2 1.38986844e+01 -2.89264451e+01 3.32596108e+00 | 1.38986844e+01 -2.89264451e+01 3.32596108e+00 3 -3.81409688e+01 4.20065686e+01 1.85819150e+01 | -3.81409688e+01 4.20065686e+01 1.85819150e+01 4 5.35714625e+00 -6.32819968e+00 -8.13940262e+00 | 5.35714625e+00 -6.32819968e+00 -8.13940262e+00 5 5.98750103e+00 -7.38974846e-01 2.15322542e+00 | 5.98750103e+00 -7.38974846e-01 2.15322542e+00 6 1.01635535e+01 -8.74691321e+00 -4.46805161e+00 | 1.01635535e+01 -8.74691321e+00 -4.46805161e+00 7 6.99377707e+01 -7.95464245e+01 -4.49082335e+01 | 6.99377707e+01 -7.95464245e+01 -4.49082335e+01 8 -3.27800684e+01 -2.46057264e+01 -1.10323325e+01 | -3.27800684e+01 -2.46057264e+01 -1.10323325e+01 9 2.47096650e+01 2.07335401e+01 4.90090048e+00 | 2.47096650e+01 2.07335401e+01 4.90090048e+00 10 -7.76869166e+01 1.20390420e+02 -6.68738948e+01 | -7.76869166e+01 1.20390420e+02 -6.68738948e+01 11 -1.80571019e+01 1.72166938e+01 -2.05697552e+01 | -1.80571019e+01 1.72166938e+01 -2.05697552e+01 12 3.99656141e+00 7.41912504e+00 -1.07540496e+01 | 3.99656141e+00 7.41912504e+00 -1.07540496e+01 13 7.76043299e+00 -3.49029995e+00 -1.26618543e+01 | 7.76043299e+00 -3.49029995e+00 -1.26618543e+01 14 9.52160548e+00 1.83448507e+01 -2.46567458e+01 | 9.52160548e+00 1.83448507e+01 -2.46567458e+01 15 -5.45685581e+00 1.11881870e+01 1.49124129e+01 | -5.45685581e+00 1.11881870e+01 1.49124129e+01 16 1.57152805e+00 -1.97165966e+00 -8.27627253e+00 | 1.57152805e+00 -1.97165966e+00 -8.27627253e+00 17 9.88779670e+00 -4.89156814e+01 9.17948508e+01 | 9.88779670e+00 -4.89156814e+01 9.17948508e+01 18 2.03572762e+01 -3.63290357e+01 1.17749375e+01 | 2.03572762e+01 -3.63290357e+01 1.17749375e+01 19 -2.69346238e+01 3.61505101e+01 -1.65457105e-01 | -2.69346238e+01 3.61505101e+01 -1.65457105e-01 20 1.39747881e+00 -3.08055377e+00 5.59993813e+00 | 1.39747881e+00 -3.08055377e+00 5.59993813e+00 21 2.37881160e+01 -2.22176465e+01 9.75025390e+00 | 2.37881160e+01 -2.22176465e+01 9.75025390e+00 22 1.30725411e+01 -1.45483461e+01 7.74728326e+00 | 1.30725411e+01 -1.45483461e+01 7.74728326e+00 23 -2.80773222e+01 2.49125019e+00 1.76027839e+01 | -2.80773222e+01 2.49125019e+00 1.76027839e+01 24 -2.71403793e+01 -2.71021535e+01 5.53898955e+00 | -2.71403793e+01 -2.71021535e+01 5.53898955e+00 25 3.45081635e+01 3.53683160e+01 2.47966453e+01 | 3.45081635e+01 3.53683160e+01 2.47966453e+01 26 1.47629703e+01 3.26257663e+00 2.01665010e+01 | 1.47629703e+01 3.26257663e+00 2.01665010e+01 27 -7.19994298e+00 5.15332467e+00 6.90547500e+00 | -7.19994298e+00 5.15332467e+00 6.90547500e+00 28 3.28559711e+00 -2.33948453e+00 2.97134002e+01 | 3.28559711e+00 -2.33948453e+00 2.97134002e+01 29 6.68396390e+00 8.70663720e+00 -5.15614916e+00 | 6.68396390e+00 8.70663720e+00 -5.15614916e+00 30 7.48021395e+00 -2.07565838e+00 5.39771181e+00 | 7.48021395e+00 -2.07565838e+00 5.39771181e+00 31 -1.33591513e+01 9.54452939e+00 4.44925376e+00 | -1.33591513e+01 9.54452939e+00 4.44925376e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu Fe Mg Si, PBC = FTT (Configuration in file "config-AlCuFeMgSi-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 87.4643742 2^p V(r_1,...,r_N) = 87.4643742 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 -6.57481041e+00 -2.79828446e+00 -3.04114635e+00 | -6.57481041e+00 -2.79828446e+00 -3.04114635e+00 1 -4.66526741e+01 5.55997860e+01 -1.65310021e+01 | -4.66526741e+01 5.55997860e+01 -1.65310021e+01 2 -1.58546237e+00 -1.13059633e+01 8.28120972e+00 | -1.58546237e+00 -1.13059633e+01 8.28120972e+00 3 -6.29639234e+00 2.59872528e+00 -1.41085793e+01 | -6.29639234e+00 2.59872528e+00 -1.41085793e+01 4 2.94449937e+01 -3.31545657e+01 -1.31477144e+00 | 2.94449937e+01 -3.31545657e+01 -1.31477144e+00 5 2.31092529e+01 -5.21046249e+00 -3.20499648e+00 | 2.31092529e+01 -5.21046249e+00 -3.20499648e+00 6 8.92483526e+00 -4.97087693e+00 4.32071306e+00 | 8.92483526e+00 -4.97087693e+00 4.32071306e+00 7 1.59767930e+01 -3.14293557e+01 -1.87872405e+00 | 1.59767930e+01 -3.14293557e+01 -1.87872405e+00 8 -1.18203654e+01 -1.91557801e+01 -1.17522891e+01 | -1.18203654e+01 -1.91557801e+01 -1.17522891e+01 9 3.82145119e+00 1.45593179e+01 -5.86345711e+00 | 3.82145119e+00 1.45593179e+01 -5.86345711e+00 10 1.78607487e+01 -2.89768998e+00 -1.80101749e+01 | 1.78607487e+01 -2.89768998e+00 -1.80101749e+01 11 -9.57686329e+00 8.24214685e+00 7.69115872e+00 | -9.57686329e+00 8.24214685e+00 7.69115872e+00 12 -4.73269247e+01 3.82852140e+01 5.16360713e+00 | -4.73269247e+01 3.82852140e+01 5.16360713e+00 13 1.66172888e+01 2.06743189e+01 1.22424993e+01 | 1.66172888e+01 2.06743189e+01 1.22424993e+01 14 6.81031184e+01 -9.08043621e+01 -2.36404689e+00 | 6.81031184e+01 -9.08043621e+01 -2.36404689e+00 15 -4.24251739e+01 4.47313425e+01 -3.10180637e+01 | -4.24251739e+01 4.47313425e+01 -3.10180637e+01 16 -6.63285907e+00 -6.77443090e+00 6.26033935e+00 | -6.63285907e+00 -6.77443090e+00 6.26033935e+00 17 -4.54120366e+00 -1.53954588e+01 2.14234447e+00 | -4.54120366e+00 -1.53954588e+01 2.14234447e+00 18 -3.15313747e+00 -1.05107425e+01 1.11569575e+01 | -3.15313747e+00 -1.05107425e+01 1.11569575e+01 19 -5.52469416e+00 -3.18134512e+00 4.79002659e+00 | -5.52469416e+00 -3.18134512e+00 4.79002659e+00 20 6.55645759e+00 -9.76369849e+00 -6.23274913e+00 | 6.55645759e+00 -9.76369849e+00 -6.23274913e+00 21 2.09346472e+01 -9.33597890e-01 -2.10535069e+01 | 2.09346472e+01 -9.33597890e-01 -2.10535069e+01 22 3.72350360e+00 -3.42371831e+00 6.65281410e+00 | 3.72350360e+00 -3.42371831e+00 6.65281410e+00 23 5.80058408e+00 8.35824037e+00 3.84488625e+00 | 5.80058408e+00 8.35824037e+00 3.84488625e+00 24 -3.34226296e+01 1.40139116e+01 2.00766348e+01 | -3.34226296e+01 1.40139116e+01 2.00766348e+01 25 1.02220134e+01 8.18651538e+00 6.43237712e+00 | 1.02220134e+01 8.18651538e+00 6.43237712e+00 26 -2.79145379e+01 1.22686771e+01 1.14793837e+01 | -2.79145379e+01 1.22686771e+01 1.14793837e+01 27 -5.05010369e+00 4.24676796e+00 3.37770200e+00 | -5.05010369e+00 4.24676796e+00 3.37770200e+00 28 1.76643863e+01 -5.79874274e+00 -2.87766659e+00 | 1.76643863e+01 -5.79874274e+00 -2.87766659e+00 29 2.02994173e+01 7.74301972e+00 -6.63438000e+00 | 2.02994173e+01 7.74301972e+00 -6.63438000e+00 30 3.47036921e+01 -1.99337741e+01 1.69694564e+01 | 3.47036921e+01 -1.99337741e+01 1.69694564e+01 31 -4.52653515e+01 3.79348661e+01 1.50034439e+01 | -4.52653515e+01 3.79348661e+01 1.50034439e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu Fe Mg Si, PBC = FTF (Configuration in file "config-AlCuFeMgSi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 85.8195320505 2^p V(r_1,...,r_N) = 85.8195320505 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 -3.39892211e+01 -1.08383744e+01 -2.70494993e+01 | -3.39892211e+01 -1.08383744e+01 -2.70494993e+01 1 8.27107987e+00 1.08168750e+01 -2.09228314e+00 | 8.27107987e+00 1.08168750e+01 -2.09228314e+00 2 1.51617823e+01 -6.94083507e+00 2.63972231e+01 | 1.51617823e+01 -6.94083507e+00 2.63972231e+01 3 -4.37250443e+00 -1.42548593e+01 1.41514903e+01 | -4.37250443e+00 -1.42548593e+01 1.41514903e+01 4 7.06551734e+00 -7.60285221e+00 -5.51450404e+00 | 7.06551734e+00 -7.60285221e+00 -5.51450404e+00 5 4.74026884e+00 -5.83767431e+00 -1.24472712e+01 | 4.74026884e+00 -5.83767431e+00 -1.24472712e+01 6 2.63082443e+01 -2.88252727e+01 1.59229634e+00 | 2.63082443e+01 -2.88252727e+01 1.59229634e+00 7 -2.50904348e+01 3.12863786e+01 -4.79784022e+01 | -2.50904348e+01 3.12863786e+01 -4.79784022e+01 8 -6.42977974e+00 8.06447664e+00 -1.90528533e+01 | -6.42977974e+00 8.06447664e+00 -1.90528533e+01 9 -8.75009542e+00 1.30219127e+01 -5.08907324e+00 | -8.75009542e+00 1.30219127e+01 -5.08907324e+00 10 6.34040600e+00 3.11734210e+01 -3.05678709e+01 | 6.34040600e+00 3.11734210e+01 -3.05678709e+01 11 -7.66188901e+00 6.73101241e+00 1.07891041e-01 | -7.66188901e+00 6.73101241e+00 1.07891041e-01 12 -9.47221452e+00 -1.93894064e+01 -2.30304700e+01 | -9.47221452e+00 -1.93894064e+01 -2.30304700e+01 13 1.82644003e+01 2.15563891e+01 -2.01728208e+01 | 1.82644003e+01 2.15563891e+01 -2.01728208e+01 14 2.88149210e+01 -1.39691054e+01 -5.65613647e+00 | 2.88149210e+01 -1.39691054e+01 -5.65613647e+00 15 -1.52186991e+01 1.56889375e+01 2.48413716e+01 | -1.52186991e+01 1.56889375e+01 2.48413716e+01 16 -1.56491946e+00 -2.02478321e+00 -1.78560120e+00 | -1.56491946e+00 -2.02478321e+00 -1.78560120e+00 17 -1.89218440e+01 -1.99708634e+01 3.30284969e+01 | -1.89218440e+01 -1.99708634e+01 3.30284969e+01 18 -4.20812575e+01 -1.14629640e+01 4.03026895e+01 | -4.20812575e+01 -1.14629640e+01 4.03026895e+01 19 -5.87609502e+00 -1.51715547e+00 4.40586204e+00 | -5.87609502e+00 -1.51715547e+00 4.40586204e+00 20 4.38457429e+01 -2.86529124e+01 -1.44753713e+01 | 4.38457429e+01 -2.86529124e+01 -1.44753713e+01 21 3.82658368e+01 1.98482408e+01 -2.93397057e+00 | 3.82658368e+01 1.98482408e+01 -2.93397057e+00 22 -6.08258766e+00 -3.26806411e+01 4.35539594e-01 | -6.08258766e+00 -3.26806411e+01 4.35539594e-01 23 -6.81214219e+00 2.15066600e+01 2.83279650e+01 | -6.81214219e+00 2.15066600e+01 2.83279650e+01 24 -1.22749674e+01 -8.08955058e+00 -6.14394977e+00 | -1.22749674e+01 -8.08955058e+00 -6.14394977e+00 25 -1.03611700e+01 1.33575088e+00 -1.24892714e+01 | -1.03611700e+01 1.33575088e+00 -1.24892714e+01 26 7.15166288e+00 7.18235190e+00 9.05786277e+00 | 7.15166288e+00 7.18235190e+00 9.05786277e+00 27 -9.99216165e-01 5.02007312e+00 5.06955459e+00 | -9.99216165e-01 5.02007312e+00 5.06955459e+00 28 -8.05560599e+00 8.52322342e+00 2.63205588e+01 | -8.05560599e+00 8.52322342e+00 2.63205588e+01 29 7.57840679e+00 1.22120503e+01 -1.12793310e+00 | 7.57840679e+00 1.22120503e+01 -1.12793310e+00 30 2.46769094e+00 -9.86111490e+00 7.45250568e+00 | 2.46769094e+00 -9.86111490e+00 7.45250568e+00 31 9.73868335e+00 7.95061138e+00 1.61159748e+01 | 9.73868335e+00 7.95061138e+00 1.61159748e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Cu Fe Mg Si, PBC = FFT (Configuration in file "config-AlCuFeMgSi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 86.4770528164 2^p V(r_1,...,r_N) = 86.4770528164 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 -2.54524867e+00 -4.10714593e+00 -3.38235605e+00 | -2.54524867e+00 -4.10714593e+00 -3.38235605e+00 1 -1.23961476e+01 1.39532923e+01 -2.33027177e+01 | -1.23961476e+01 1.39532923e+01 -2.33027177e+01 2 -1.16867700e+01 -2.87448534e+01 3.87724599e+01 | -1.16867700e+01 -2.87448534e+01 3.87724599e+01 3 -1.68575877e+01 1.39661894e+00 1.98749782e+00 | -1.68575877e+01 1.39661894e+00 1.98749782e+00 4 7.56498320e+00 -5.40212995e+00 -4.33528281e+01 | 7.56498320e+00 -5.40212995e+00 -4.33528281e+01 5 -2.75363385e+00 -4.69688749e+01 1.32469838e-01 | -2.75363385e+00 -4.69688749e+01 1.32469838e-01 6 4.92605532e+01 -7.67479729e+00 -1.62590434e+01 | 4.92605532e+01 -7.67479729e+00 -1.62590434e+01 7 -4.45903496e-01 3.00624901e+01 1.48258158e+01 | -4.45903496e-01 3.00624901e+01 1.48258158e+01 8 -1.19892960e+01 1.09614274e+01 -1.03260312e+01 | -1.19892960e+01 1.09614274e+01 -1.03260312e+01 9 -2.78395740e+00 2.82797162e+00 -1.11271543e+01 | -2.78395740e+00 2.82797162e+00 -1.11271543e+01 10 2.70270632e+00 -6.71082129e+00 9.30250328e+00 | 2.70270632e+00 -6.71082129e+00 9.30250328e+00 11 -2.28125908e+01 2.80610912e+00 -1.70998516e+01 | -2.28125908e+01 2.80610912e+00 -1.70998516e+01 12 9.09586242e+00 2.19063210e+01 -1.96071670e+01 | 9.09586242e+00 2.19063210e+01 -1.96071670e+01 13 -4.54865069e+00 2.54185563e+01 -2.44249334e+01 | -4.54865069e+00 2.54185563e+01 -2.44249334e+01 14 5.70996831e+00 -4.77668164e+00 3.69608180e+01 | 5.70996831e+00 -4.77668164e+00 3.69608180e+01 15 -2.07098948e+00 6.37114253e+00 -6.10773787e+00 | -2.07098948e+00 6.37114253e+00 -6.10773787e+00 16 -1.25357887e+01 -1.84147481e+01 -1.48761082e+01 | -1.25357887e+01 -1.84147481e+01 -1.48761082e+01 17 2.39424508e+01 1.03361195e+01 -2.15242423e+00 | 2.39424508e+01 1.03361195e+01 -2.15242423e+00 18 -6.12229905e+00 7.63523945e-01 1.75059297e+01 | -6.12229905e+00 7.63523945e-01 1.75059297e+01 19 -3.14223947e+00 -2.43013268e+00 1.45261078e+01 | -3.14223947e+00 -2.43013268e+00 1.45261078e+01 20 -2.55419262e+01 -7.12032654e+00 4.77517765e+00 | -2.55419262e+01 -7.12032654e+00 4.77517765e+00 21 2.37442811e+01 -2.53950574e+01 -1.87967620e+01 | 2.37442811e+01 -2.53950574e+01 -1.87967620e+01 22 3.45917189e+01 1.51699650e+00 6.81348019e+00 | 3.45917189e+01 1.51699650e+00 6.81348019e+00 23 -2.84973901e+01 1.68426931e+01 1.44221788e+01 | -2.84973901e+01 1.68426931e+01 1.44221788e+01 24 -4.03677902e+01 -1.69169943e+01 -6.65166548e+00 | -4.03677902e+01 -1.69169943e+01 -6.65166548e+00 25 6.97093341e+01 2.91674088e+01 -1.36285092e+01 | 6.97093341e+01 2.91674088e+01 -1.36285092e+01 26 3.98655184e+01 -4.48450020e+01 1.19355884e+01 | 3.98655184e+01 -4.48450020e+01 1.19355884e+01 27 -7.23022059e+01 3.06265616e+01 2.91084619e+01 | -7.23022059e+01 3.06265616e+01 2.91084619e+01 28 -1.92570005e+01 -2.35057273e+01 -1.70166108e+00 | -1.92570005e+01 -2.35057273e+01 -1.70166108e+00 29 1.96959645e+01 2.28700781e+01 4.82211535e+00 | 1.96959645e+01 2.28700781e+01 4.82211535e+00 30 -2.53380506e+00 3.41168475e+00 1.76598653e+01 | -2.53380506e+00 3.41168475e+00 1.76598653e+01 31 1.53078795e+01 1.17742972e+01 9.24648124e+00 | 1.53078795e+01 1.17742972e+01 9.24648124e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.