!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_001 Supported species : Cr Fe Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 123.67372349145059 2^p V(r_1,...,r_N) = 123.67372349145064 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 2.53845267e+01 -2.86559413e+01 -8.86913995e+00 | 2.53845267e+01 -2.86559413e+01 -8.86913995e+00 1 -4.17865001e+01 2.46865204e+01 -1.70595768e+01 | -4.17865001e+01 2.46865204e+01 -1.70595768e+01 2 -6.04631719e+00 -9.35486275e+00 -3.33312397e+00 | -6.04631719e+00 -9.35486275e+00 -3.33312397e+00 3 2.24482906e+01 1.33242836e+01 2.92618407e+01 | 2.24482906e+01 1.33242836e+01 2.92618407e+01 4 2.53845267e+01 -2.86559413e+01 -8.86913995e+00 | 2.53845267e+01 -2.86559413e+01 -8.86913995e+00 5 -4.17865001e+01 2.46865204e+01 -1.70595768e+01 | -4.17865001e+01 2.46865204e+01 -1.70595768e+01 6 -6.04631719e+00 -9.35486275e+00 -3.33312397e+00 | -6.04631719e+00 -9.35486275e+00 -3.33312397e+00 7 2.24482906e+01 1.33242836e+01 2.92618407e+01 | 2.24482906e+01 1.33242836e+01 2.92618407e+01 8 2.53845267e+01 -2.86559413e+01 -8.86913995e+00 | 2.53845267e+01 -2.86559413e+01 -8.86913995e+00 9 -4.17865001e+01 2.46865204e+01 -1.70595768e+01 | -4.17865001e+01 2.46865204e+01 -1.70595768e+01 10 -6.04631719e+00 -9.35486275e+00 -3.33312397e+00 | -6.04631719e+00 -9.35486275e+00 -3.33312397e+00 11 2.24482906e+01 1.33242836e+01 2.92618407e+01 | 2.24482906e+01 1.33242836e+01 2.92618407e+01 12 2.53845267e+01 -2.86559413e+01 -8.86913995e+00 | 2.53845267e+01 -2.86559413e+01 -8.86913995e+00 13 -4.17865001e+01 2.46865204e+01 -1.70595768e+01 | -4.17865001e+01 2.46865204e+01 -1.70595768e+01 14 -6.04631719e+00 -9.35486275e+00 -3.33312397e+00 | -6.04631719e+00 -9.35486275e+00 -3.33312397e+00 15 2.24482906e+01 1.33242836e+01 2.92618407e+01 | 2.24482906e+01 1.33242836e+01 2.92618407e+01 16 2.53845267e+01 -2.86559413e+01 -8.86913995e+00 | 2.53845267e+01 -2.86559413e+01 -8.86913995e+00 17 -4.17865001e+01 2.46865204e+01 -1.70595768e+01 | -4.17865001e+01 2.46865204e+01 -1.70595768e+01 18 -6.04631719e+00 -9.35486275e+00 -3.33312397e+00 | -6.04631719e+00 -9.35486275e+00 -3.33312397e+00 19 2.24482906e+01 1.33242836e+01 2.92618407e+01 | 2.24482906e+01 1.33242836e+01 2.92618407e+01 20 2.53845267e+01 -2.86559413e+01 -8.86913995e+00 | 2.53845267e+01 -2.86559413e+01 -8.86913995e+00 21 -4.17865001e+01 2.46865204e+01 -1.70595768e+01 | -4.17865001e+01 2.46865204e+01 -1.70595768e+01 22 -6.04631719e+00 -9.35486275e+00 -3.33312397e+00 | -6.04631719e+00 -9.35486275e+00 -3.33312397e+00 23 2.24482906e+01 1.33242836e+01 2.92618407e+01 | 2.24482906e+01 1.33242836e+01 2.92618407e+01 24 2.53845267e+01 -2.86559413e+01 -8.86913995e+00 | 2.53845267e+01 -2.86559413e+01 -8.86913995e+00 25 -4.17865001e+01 2.46865204e+01 -1.70595768e+01 | -4.17865001e+01 2.46865204e+01 -1.70595768e+01 26 -6.04631719e+00 -9.35486275e+00 -3.33312397e+00 | -6.04631719e+00 -9.35486275e+00 -3.33312397e+00 27 2.24482906e+01 1.33242836e+01 2.92618407e+01 | 2.24482906e+01 1.33242836e+01 2.92618407e+01 28 2.53845267e+01 -2.86559413e+01 -8.86913995e+00 | 2.53845267e+01 -2.86559413e+01 -8.86913995e+00 29 -4.17865001e+01 2.46865204e+01 -1.70595768e+01 | -4.17865001e+01 2.46865204e+01 -1.70595768e+01 30 -6.04631719e+00 -9.35486275e+00 -3.33312397e+00 | -6.04631719e+00 -9.35486275e+00 -3.33312397e+00 31 2.24482906e+01 1.33242836e+01 2.92618407e+01 | 2.24482906e+01 1.33242836e+01 2.92618407e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 33.3949415454248 2^p V(r_1,...,r_N) = 33.39494154542481 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 -1.44945225e+01 -7.02098039e+00 -3.43329590e+01 | -1.44945225e+01 -7.02098039e+00 -3.43329590e+01 1 4.82755318e+00 2.26430238e+00 -1.98092518e+01 | 4.82755318e+00 2.26430238e+00 -1.98092518e+01 2 2.69857412e+01 -1.24027738e+01 2.91226452e+01 | 2.69857412e+01 -1.24027738e+01 2.91226452e+01 3 -1.73187719e+01 1.71594518e+01 2.50195656e+01 | -1.73187719e+01 1.71594518e+01 2.50195656e+01 4 -1.44945225e+01 -7.02098039e+00 -3.43329590e+01 | -1.44945225e+01 -7.02098039e+00 -3.43329590e+01 5 4.82755318e+00 2.26430238e+00 -1.98092518e+01 | 4.82755318e+00 2.26430238e+00 -1.98092518e+01 6 2.69857412e+01 -1.24027738e+01 2.91226452e+01 | 2.69857412e+01 -1.24027738e+01 2.91226452e+01 7 -1.73187719e+01 1.71594518e+01 2.50195656e+01 | -1.73187719e+01 1.71594518e+01 2.50195656e+01 8 -1.44945225e+01 -7.02098039e+00 -3.43329590e+01 | -1.44945225e+01 -7.02098039e+00 -3.43329590e+01 9 4.82755318e+00 2.26430238e+00 -1.98092518e+01 | 4.82755318e+00 2.26430238e+00 -1.98092518e+01 10 2.69857412e+01 -1.24027738e+01 2.91226452e+01 | 2.69857412e+01 -1.24027738e+01 2.91226452e+01 11 -1.73187719e+01 1.71594518e+01 2.50195656e+01 | -1.73187719e+01 1.71594518e+01 2.50195656e+01 12 -1.44945225e+01 -7.02098039e+00 -3.43329590e+01 | -1.44945225e+01 -7.02098039e+00 -3.43329590e+01 13 4.82755318e+00 2.26430238e+00 -1.98092518e+01 | 4.82755318e+00 2.26430238e+00 -1.98092518e+01 14 2.69857412e+01 -1.24027738e+01 2.91226452e+01 | 2.69857412e+01 -1.24027738e+01 2.91226452e+01 15 -1.73187719e+01 1.71594518e+01 2.50195656e+01 | -1.73187719e+01 1.71594518e+01 2.50195656e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 59.123321812716675 2^p V(r_1,...,r_N) = 59.12332181271674 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 2.13923408e+01 -3.44236055e+01 -2.19790182e+01 | 2.13923408e+01 -3.44236055e+01 -2.19790182e+01 1 -2.78967448e+01 2.54027273e+01 -4.98455759e+00 | -2.78967448e+01 2.54027273e+01 -4.98455759e+00 2 -2.94860545e+01 -3.34730244e+01 1.20565396e+01 | -2.94860545e+01 -3.34730244e+01 1.20565396e+01 3 3.59904586e+01 4.24939027e+01 1.49070362e+01 | 3.59904586e+01 4.24939027e+01 1.49070362e+01 4 2.13923408e+01 -3.44236055e+01 -2.19790182e+01 | 2.13923408e+01 -3.44236055e+01 -2.19790182e+01 5 -2.78967448e+01 2.54027273e+01 -4.98455759e+00 | -2.78967448e+01 2.54027273e+01 -4.98455759e+00 6 -2.94860545e+01 -3.34730244e+01 1.20565396e+01 | -2.94860545e+01 -3.34730244e+01 1.20565396e+01 7 3.59904586e+01 4.24939027e+01 1.49070362e+01 | 3.59904586e+01 4.24939027e+01 1.49070362e+01 8 2.13923408e+01 -3.44236055e+01 -2.19790182e+01 | 2.13923408e+01 -3.44236055e+01 -2.19790182e+01 9 -2.78967448e+01 2.54027273e+01 -4.98455759e+00 | -2.78967448e+01 2.54027273e+01 -4.98455759e+00 10 -2.94860545e+01 -3.34730244e+01 1.20565396e+01 | -2.94860545e+01 -3.34730244e+01 1.20565396e+01 11 3.59904586e+01 4.24939027e+01 1.49070362e+01 | 3.59904586e+01 4.24939027e+01 1.49070362e+01 12 2.13923408e+01 -3.44236055e+01 -2.19790182e+01 | 2.13923408e+01 -3.44236055e+01 -2.19790182e+01 13 -2.78967448e+01 2.54027273e+01 -4.98455759e+00 | -2.78967448e+01 2.54027273e+01 -4.98455759e+00 14 -2.94860545e+01 -3.34730244e+01 1.20565396e+01 | -2.94860545e+01 -3.34730244e+01 1.20565396e+01 15 3.59904586e+01 4.24939027e+01 1.49070362e+01 | 3.59904586e+01 4.24939027e+01 1.49070362e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 16.364105832879396 2^p V(r_1,...,r_N) = 16.364105832879403 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 1.91932003e+01 -3.08824218e+01 -2.02195861e+01 | 1.91932003e+01 -3.08824218e+01 -2.02195861e+01 1 -2.36371200e+01 2.62440068e+01 -2.14599282e+01 | -2.36371200e+01 2.62440068e+01 -2.14599282e+01 2 -2.03300364e+01 -2.65881540e+01 1.92181746e+01 | -2.03300364e+01 -2.65881540e+01 1.92181746e+01 3 2.47739560e+01 3.12265690e+01 2.24613397e+01 | 2.47739560e+01 3.12265690e+01 2.24613397e+01 4 1.91932003e+01 -3.08824218e+01 -2.02195861e+01 | 1.91932003e+01 -3.08824218e+01 -2.02195861e+01 5 -2.36371200e+01 2.62440068e+01 -2.14599282e+01 | -2.36371200e+01 2.62440068e+01 -2.14599282e+01 6 -2.03300364e+01 -2.65881540e+01 1.92181746e+01 | -2.03300364e+01 -2.65881540e+01 1.92181746e+01 7 2.47739560e+01 3.12265690e+01 2.24613397e+01 | 2.47739560e+01 3.12265690e+01 2.24613397e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 60.680598043774346 2^p V(r_1,...,r_N) = 60.68059804377434 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 -2.32980670e+01 -9.54221718e+00 -1.10625031e+01 | -2.32980670e+01 -9.54221718e+00 -1.10625031e+01 1 2.37860472e+01 -3.42275122e+01 2.77623839e+01 | 2.37860472e+01 -3.42275122e+01 2.77623839e+01 2 2.13542345e+01 3.84072114e+01 -3.80841242e+01 | 2.13542345e+01 3.84072114e+01 -3.80841242e+01 3 -2.18422147e+01 5.36251803e+00 2.13842434e+01 | -2.18422147e+01 5.36251803e+00 2.13842434e+01 4 -2.32980670e+01 -9.54221718e+00 -1.10625031e+01 | -2.32980670e+01 -9.54221718e+00 -1.10625031e+01 5 2.37860472e+01 -3.42275122e+01 2.77623839e+01 | 2.37860472e+01 -3.42275122e+01 2.77623839e+01 6 2.13542345e+01 3.84072114e+01 -3.80841242e+01 | 2.13542345e+01 3.84072114e+01 -3.80841242e+01 7 -2.18422147e+01 5.36251803e+00 2.13842434e+01 | -2.18422147e+01 5.36251803e+00 2.13842434e+01 8 -2.32980670e+01 -9.54221718e+00 -1.10625031e+01 | -2.32980670e+01 -9.54221718e+00 -1.10625031e+01 9 2.37860472e+01 -3.42275122e+01 2.77623839e+01 | 2.37860472e+01 -3.42275122e+01 2.77623839e+01 10 2.13542345e+01 3.84072114e+01 -3.80841242e+01 | 2.13542345e+01 3.84072114e+01 -3.80841242e+01 11 -2.18422147e+01 5.36251803e+00 2.13842434e+01 | -2.18422147e+01 5.36251803e+00 2.13842434e+01 12 -2.32980670e+01 -9.54221718e+00 -1.10625031e+01 | -2.32980670e+01 -9.54221718e+00 -1.10625031e+01 13 2.37860472e+01 -3.42275122e+01 2.77623839e+01 | 2.37860472e+01 -3.42275122e+01 2.77623839e+01 14 2.13542345e+01 3.84072114e+01 -3.80841242e+01 | 2.13542345e+01 3.84072114e+01 -3.80841242e+01 15 -2.18422147e+01 5.36251803e+00 2.13842434e+01 | -2.18422147e+01 5.36251803e+00 2.13842434e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 25.49055780923622 2^p V(r_1,...,r_N) = 25.490557809236215 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 -3.07996708e+01 1.06935737e+01 -2.60900597e+01 | -3.07996708e+01 1.06935737e+01 -2.60900597e+01 1 2.27818170e+01 -2.76680886e+01 -3.94886551e+01 | 2.27818170e+01 -2.76680886e+01 -3.94886551e+01 2 3.38551851e+01 2.88090128e+01 4.70026785e+01 | 3.38551851e+01 2.88090128e+01 4.70026785e+01 3 -2.58373313e+01 -1.18344979e+01 1.85760362e+01 | -2.58373313e+01 -1.18344979e+01 1.85760362e+01 4 -3.07996708e+01 1.06935737e+01 -2.60900597e+01 | -3.07996708e+01 1.06935737e+01 -2.60900597e+01 5 2.27818170e+01 -2.76680886e+01 -3.94886551e+01 | 2.27818170e+01 -2.76680886e+01 -3.94886551e+01 6 3.38551851e+01 2.88090128e+01 4.70026785e+01 | 3.38551851e+01 2.88090128e+01 4.70026785e+01 7 -2.58373313e+01 -1.18344979e+01 1.85760362e+01 | -2.58373313e+01 -1.18344979e+01 1.85760362e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 62.15494956026225 2^p V(r_1,...,r_N) = 62.15494956026226 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 -5.45165691e+01 -3.02732125e+01 3.45307955e+01 | -5.45165691e+01 -3.02732125e+01 3.45307955e+01 1 3.38204778e+01 3.44894574e+01 -3.04802654e+01 | 3.38204778e+01 3.44894574e+01 -3.04802654e+01 2 7.66831286e+01 -4.74939507e+01 -1.29732947e+01 | 7.66831286e+01 -4.74939507e+01 -1.29732947e+01 3 -5.59870373e+01 4.32777059e+01 8.92276460e+00 | -5.59870373e+01 4.32777059e+01 8.92276460e+00 4 -5.45165691e+01 -3.02732125e+01 3.45307955e+01 | -5.45165691e+01 -3.02732125e+01 3.45307955e+01 5 3.38204778e+01 3.44894574e+01 -3.04802654e+01 | 3.38204778e+01 3.44894574e+01 -3.04802654e+01 6 7.66831286e+01 -4.74939507e+01 -1.29732947e+01 | 7.66831286e+01 -4.74939507e+01 -1.29732947e+01 7 -5.59870373e+01 4.32777059e+01 8.92276460e+00 | -5.59870373e+01 4.32777059e+01 8.92276460e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 33.43095713358323 2^p V(r_1,...,r_N) = 33.43095713358364 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 -5.51895228e+00 -1.59390990e+01 -1.95312736e+01 | -5.51895228e+00 -1.59390990e+01 -1.95312736e+01 1 3.57564635e+00 3.99062431e+00 -1.48782465e+01 | 3.57564635e+00 3.99062431e+00 -1.48782465e+01 2 4.07904157e+00 -3.88969444e+00 1.33583316e+01 | 4.07904157e+00 -3.88969444e+00 1.33583316e+01 3 -2.13573564e+00 1.58381691e+01 2.10511885e+01 | -2.13573564e+00 1.58381691e+01 2.10511885e+01 4 -5.51895228e+00 -1.59390990e+01 -1.95312736e+01 | -5.51895228e+00 -1.59390990e+01 -1.95312736e+01 5 3.57564635e+00 3.99062431e+00 -1.48782465e+01 | 3.57564635e+00 3.99062431e+00 -1.48782465e+01 6 4.07904157e+00 -3.88969444e+00 1.33583316e+01 | 4.07904157e+00 -3.88969444e+00 1.33583316e+01 7 -2.13573564e+00 1.58381691e+01 2.10511885e+01 | -2.13573564e+00 1.58381691e+01 2.10511885e+01 8 -5.51895228e+00 -1.59390990e+01 -1.95312736e+01 | -5.51895228e+00 -1.59390990e+01 -1.95312736e+01 9 3.57564635e+00 3.99062431e+00 -1.48782465e+01 | 3.57564635e+00 3.99062431e+00 -1.48782465e+01 10 4.07904157e+00 -3.88969444e+00 1.33583316e+01 | 4.07904157e+00 -3.88969444e+00 1.33583316e+01 11 -2.13573564e+00 1.58381691e+01 2.10511885e+01 | -2.13573564e+00 1.58381691e+01 2.10511885e+01 12 -5.51895228e+00 -1.59390990e+01 -1.95312736e+01 | -5.51895228e+00 -1.59390990e+01 -1.95312736e+01 13 3.57564635e+00 3.99062431e+00 -1.48782465e+01 | 3.57564635e+00 3.99062431e+00 -1.48782465e+01 14 4.07904157e+00 -3.88969444e+00 1.33583316e+01 | 4.07904157e+00 -3.88969444e+00 1.33583316e+01 15 -2.13573564e+00 1.58381691e+01 2.10511885e+01 | -2.13573564e+00 1.58381691e+01 2.10511885e+01 16 -5.51895228e+00 -1.59390990e+01 -1.95312736e+01 | -5.51895228e+00 -1.59390990e+01 -1.95312736e+01 17 3.57564635e+00 3.99062431e+00 -1.48782465e+01 | 3.57564635e+00 3.99062431e+00 -1.48782465e+01 18 4.07904157e+00 -3.88969444e+00 1.33583316e+01 | 4.07904157e+00 -3.88969444e+00 1.33583316e+01 19 -2.13573564e+00 1.58381691e+01 2.10511885e+01 | -2.13573564e+00 1.58381691e+01 2.10511885e+01 20 -5.51895228e+00 -1.59390990e+01 -1.95312736e+01 | -5.51895228e+00 -1.59390990e+01 -1.95312736e+01 21 3.57564635e+00 3.99062431e+00 -1.48782465e+01 | 3.57564635e+00 3.99062431e+00 -1.48782465e+01 22 4.07904157e+00 -3.88969444e+00 1.33583316e+01 | 4.07904157e+00 -3.88969444e+00 1.33583316e+01 23 -2.13573564e+00 1.58381691e+01 2.10511885e+01 | -2.13573564e+00 1.58381691e+01 2.10511885e+01 24 -5.51895228e+00 -1.59390990e+01 -1.95312736e+01 | -5.51895228e+00 -1.59390990e+01 -1.95312736e+01 25 3.57564635e+00 3.99062431e+00 -1.48782465e+01 | 3.57564635e+00 3.99062431e+00 -1.48782465e+01 26 4.07904157e+00 -3.88969444e+00 1.33583316e+01 | 4.07904157e+00 -3.88969444e+00 1.33583316e+01 27 -2.13573564e+00 1.58381691e+01 2.10511885e+01 | -2.13573564e+00 1.58381691e+01 2.10511885e+01 28 -5.51895228e+00 -1.59390990e+01 -1.95312736e+01 | -5.51895228e+00 -1.59390990e+01 -1.95312736e+01 29 3.57564635e+00 3.99062431e+00 -1.48782465e+01 | 3.57564635e+00 3.99062431e+00 -1.48782465e+01 30 4.07904157e+00 -3.88969444e+00 1.33583316e+01 | 4.07904157e+00 -3.88969444e+00 1.33583316e+01 31 -2.13573564e+00 1.58381691e+01 2.10511885e+01 | -2.13573564e+00 1.58381691e+01 2.10511885e+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=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.8646379361073726 2^p V(r_1,...,r_N) = 2.864637936107425 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 8.78234013e-01 -3.22997196e+00 -1.25785998e+01 | 8.78234013e-01 -3.22997196e+00 -1.25785998e+01 1 -6.94050019e-01 5.60250775e+00 -1.50217235e+01 | -6.94050019e-01 5.60250775e+00 -1.50217235e+01 2 1.21877627e+01 -1.61552527e+01 1.44799223e+01 | 1.21877627e+01 -1.61552527e+01 1.44799223e+01 3 -1.23719467e+01 1.37827169e+01 1.31204009e+01 | -1.23719467e+01 1.37827169e+01 1.31204009e+01 4 8.78234013e-01 -3.22997196e+00 -1.25785998e+01 | 8.78234013e-01 -3.22997196e+00 -1.25785998e+01 5 -6.94050019e-01 5.60250775e+00 -1.50217235e+01 | -6.94050019e-01 5.60250775e+00 -1.50217235e+01 6 1.21877627e+01 -1.61552527e+01 1.44799223e+01 | 1.21877627e+01 -1.61552527e+01 1.44799223e+01 7 -1.23719467e+01 1.37827169e+01 1.31204009e+01 | -1.23719467e+01 1.37827169e+01 1.31204009e+01 8 8.78234013e-01 -3.22997196e+00 -1.25785998e+01 | 8.78234013e-01 -3.22997196e+00 -1.25785998e+01 9 -6.94050019e-01 5.60250775e+00 -1.50217235e+01 | -6.94050019e-01 5.60250775e+00 -1.50217235e+01 10 1.21877627e+01 -1.61552527e+01 1.44799223e+01 | 1.21877627e+01 -1.61552527e+01 1.44799223e+01 11 -1.23719467e+01 1.37827169e+01 1.31204009e+01 | -1.23719467e+01 1.37827169e+01 1.31204009e+01 12 8.78234013e-01 -3.22997196e+00 -1.25785998e+01 | 8.78234013e-01 -3.22997196e+00 -1.25785998e+01 13 -6.94050019e-01 5.60250775e+00 -1.50217235e+01 | -6.94050019e-01 5.60250775e+00 -1.50217235e+01 14 1.21877627e+01 -1.61552527e+01 1.44799223e+01 | 1.21877627e+01 -1.61552527e+01 1.44799223e+01 15 -1.23719467e+01 1.37827169e+01 1.31204009e+01 | -1.23719467e+01 1.37827169e+01 1.31204009e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 62.23007173955131 2^p V(r_1,...,r_N) = 62.23007173955129 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 -1.02706762e+01 -3.69931186e+01 -1.63790005e+01 | -1.02706762e+01 -3.69931186e+01 -1.63790005e+01 1 1.21620371e+01 2.87153273e+01 -7.22913689e+00 | 1.21620371e+01 2.87153273e+01 -7.22913689e+00 2 -1.49616766e+01 -3.11641404e+01 1.08879026e+01 | -1.49616766e+01 -3.11641404e+01 1.08879026e+01 3 1.30703157e+01 3.94419317e+01 1.27202348e+01 | 1.30703157e+01 3.94419317e+01 1.27202348e+01 4 -1.02706762e+01 -3.69931186e+01 -1.63790005e+01 | -1.02706762e+01 -3.69931186e+01 -1.63790005e+01 5 1.21620371e+01 2.87153273e+01 -7.22913689e+00 | 1.21620371e+01 2.87153273e+01 -7.22913689e+00 6 -1.49616766e+01 -3.11641404e+01 1.08879026e+01 | -1.49616766e+01 -3.11641404e+01 1.08879026e+01 7 1.30703157e+01 3.94419317e+01 1.27202348e+01 | 1.30703157e+01 3.94419317e+01 1.27202348e+01 8 -1.02706762e+01 -3.69931186e+01 -1.63790005e+01 | -1.02706762e+01 -3.69931186e+01 -1.63790005e+01 9 1.21620371e+01 2.87153273e+01 -7.22913689e+00 | 1.21620371e+01 2.87153273e+01 -7.22913689e+00 10 -1.49616766e+01 -3.11641404e+01 1.08879026e+01 | -1.49616766e+01 -3.11641404e+01 1.08879026e+01 11 1.30703157e+01 3.94419317e+01 1.27202348e+01 | 1.30703157e+01 3.94419317e+01 1.27202348e+01 12 -1.02706762e+01 -3.69931186e+01 -1.63790005e+01 | -1.02706762e+01 -3.69931186e+01 -1.63790005e+01 13 1.21620371e+01 2.87153273e+01 -7.22913689e+00 | 1.21620371e+01 2.87153273e+01 -7.22913689e+00 14 -1.49616766e+01 -3.11641404e+01 1.08879026e+01 | -1.49616766e+01 -3.11641404e+01 1.08879026e+01 15 1.30703157e+01 3.94419317e+01 1.27202348e+01 | 1.30703157e+01 3.94419317e+01 1.27202348e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.4095166072031993 2^p V(r_1,...,r_N) = -3.409516607203204 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 5.28330855e+00 -1.35606911e+01 -7.51279901e+00 | 5.28330855e+00 -1.35606911e+01 -7.51279901e+00 1 -8.72605455e+00 1.07775729e+01 -1.21447598e+01 | -8.72605455e+00 1.07775729e+01 -1.21447598e+01 2 2.20756687e+00 -6.47936939e+00 7.02087533e+00 | 2.20756687e+00 -6.47936939e+00 7.02087533e+00 3 1.23517913e+00 9.26248756e+00 1.26366834e+01 | 1.23517913e+00 9.26248756e+00 1.26366834e+01 4 5.28330855e+00 -1.35606911e+01 -7.51279901e+00 | 5.28330855e+00 -1.35606911e+01 -7.51279901e+00 5 -8.72605455e+00 1.07775729e+01 -1.21447598e+01 | -8.72605455e+00 1.07775729e+01 -1.21447598e+01 6 2.20756687e+00 -6.47936939e+00 7.02087533e+00 | 2.20756687e+00 -6.47936939e+00 7.02087533e+00 7 1.23517913e+00 9.26248756e+00 1.26366834e+01 | 1.23517913e+00 9.26248756e+00 1.26366834e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30.562300790743834 2^p V(r_1,...,r_N) = 30.562300790743823 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 -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 | -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 1 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 | 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 2 2.18549483e+01 8.84193110e+00 1.75432283e+01 | 2.18549483e+01 8.84193110e+00 1.75432283e+01 3 -1.51592674e+01 6.59850214e+00 3.13795043e+00 | -1.51592674e+01 6.59850214e+00 3.13795043e+00 4 -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 | -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 5 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 | 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 6 2.18549483e+01 8.84193110e+00 1.75432283e+01 | 2.18549483e+01 8.84193110e+00 1.75432283e+01 7 -1.51592674e+01 6.59850214e+00 3.13795043e+00 | -1.51592674e+01 6.59850214e+00 3.13795043e+00 8 -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 | -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 9 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 | 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 10 2.18549483e+01 8.84193110e+00 1.75432283e+01 | 2.18549483e+01 8.84193110e+00 1.75432283e+01 11 -1.51592674e+01 6.59850214e+00 3.13795043e+00 | -1.51592674e+01 6.59850214e+00 3.13795043e+00 12 -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 | -2.23828028e+01 -3.00066772e+00 -1.45234701e+01 13 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 | 1.56871219e+01 -1.24397655e+01 -6.15770864e+00 14 2.18549483e+01 8.84193110e+00 1.75432283e+01 | 2.18549483e+01 8.84193110e+00 1.75432283e+01 15 -1.51592674e+01 6.59850214e+00 3.13795043e+00 | -1.51592674e+01 6.59850214e+00 3.13795043e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.0076926450261459 2^p V(r_1,...,r_N) = -1.007692645026144 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 -8.71375610e+00 -1.26665485e+01 -1.63479589e+01 | -8.71375610e+00 -1.26665485e+01 -1.63479589e+01 1 1.53597214e+01 5.10318761e+00 -5.93154033e+00 | 1.53597214e+01 5.10318761e+00 -5.93154033e+00 2 8.50953373e+00 1.18603001e+00 9.16171049e+00 | 8.50953373e+00 1.18603001e+00 9.16171049e+00 3 -1.51554990e+01 6.37733085e+00 1.31177888e+01 | -1.51554990e+01 6.37733085e+00 1.31177888e+01 4 -8.71375610e+00 -1.26665485e+01 -1.63479589e+01 | -8.71375610e+00 -1.26665485e+01 -1.63479589e+01 5 1.53597214e+01 5.10318761e+00 -5.93154033e+00 | 1.53597214e+01 5.10318761e+00 -5.93154033e+00 6 8.50953373e+00 1.18603001e+00 9.16171049e+00 | 8.50953373e+00 1.18603001e+00 9.16171049e+00 7 -1.51554990e+01 6.37733085e+00 1.31177888e+01 | -1.51554990e+01 6.37733085e+00 1.31177888e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.9722091700442377 2^p V(r_1,...,r_N) = 0.9722091700442409 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 -1.00619802e+01 -1.53080494e+01 -6.33938722e+00 | -1.00619802e+01 -1.53080494e+01 -6.33938722e+00 1 6.24838997e+00 8.90213173e+00 -2.01640916e+00 | 6.24838997e+00 8.90213173e+00 -2.01640916e+00 2 1.99602430e+01 -1.03365508e+01 5.78313581e+00 | 1.99602430e+01 -1.03365508e+01 5.78313581e+00 3 -1.61466528e+01 1.67424685e+01 2.57266057e+00 | -1.61466528e+01 1.67424685e+01 2.57266057e+00 4 -1.00619802e+01 -1.53080494e+01 -6.33938722e+00 | -1.00619802e+01 -1.53080494e+01 -6.33938722e+00 5 6.24838997e+00 8.90213173e+00 -2.01640916e+00 | 6.24838997e+00 8.90213173e+00 -2.01640916e+00 6 1.99602430e+01 -1.03365508e+01 5.78313581e+00 | 1.99602430e+01 -1.03365508e+01 5.78313581e+00 7 -1.61466528e+01 1.67424685e+01 2.57266057e+00 | -1.61466528e+01 1.67424685e+01 2.57266057e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.1213330376495274 2^p V(r_1,...,r_N) = 2.121333037649647 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 4.64202237e+00 -1.48935444e+01 1.11977533e+01 | 4.64202237e+00 -1.48935444e+01 1.11977533e+01 1 5.52352476e+00 3.39187411e+00 1.31875507e+01 | 5.52352476e+00 3.39187411e+00 1.31875507e+01 2 -2.89684734e+00 -8.39451946e+00 -3.57984335e+00 | -2.89684734e+00 -8.39451946e+00 -3.57984335e+00 3 -7.26869978e+00 1.98961898e+01 -2.08054607e+01 | -7.26869978e+00 1.98961898e+01 -2.08054607e+01 4 4.64202237e+00 -1.48935444e+01 1.11977533e+01 | 4.64202237e+00 -1.48935444e+01 1.11977533e+01 5 5.52352476e+00 3.39187411e+00 1.31875507e+01 | 5.52352476e+00 3.39187411e+00 1.31875507e+01 6 -2.89684734e+00 -8.39451946e+00 -3.57984335e+00 | -2.89684734e+00 -8.39451946e+00 -3.57984335e+00 7 -7.26869978e+00 1.98961898e+01 -2.08054607e+01 | -7.26869978e+00 1.98961898e+01 -2.08054607e+01 8 4.64202237e+00 -1.48935444e+01 1.11977533e+01 | 4.64202237e+00 -1.48935444e+01 1.11977533e+01 9 5.52352476e+00 3.39187411e+00 1.31875507e+01 | 5.52352476e+00 3.39187411e+00 1.31875507e+01 10 -2.89684734e+00 -8.39451946e+00 -3.57984335e+00 | -2.89684734e+00 -8.39451946e+00 -3.57984335e+00 11 -7.26869978e+00 1.98961898e+01 -2.08054607e+01 | -7.26869978e+00 1.98961898e+01 -2.08054607e+01 12 4.64202237e+00 -1.48935444e+01 1.11977533e+01 | 4.64202237e+00 -1.48935444e+01 1.11977533e+01 13 5.52352476e+00 3.39187411e+00 1.31875507e+01 | 5.52352476e+00 3.39187411e+00 1.31875507e+01 14 -2.89684734e+00 -8.39451946e+00 -3.57984335e+00 | -2.89684734e+00 -8.39451946e+00 -3.57984335e+00 15 -7.26869978e+00 1.98961898e+01 -2.08054607e+01 | -7.26869978e+00 1.98961898e+01 -2.08054607e+01 16 4.64202237e+00 -1.48935444e+01 1.11977533e+01 | 4.64202237e+00 -1.48935444e+01 1.11977533e+01 17 5.52352476e+00 3.39187411e+00 1.31875507e+01 | 5.52352476e+00 3.39187411e+00 1.31875507e+01 18 -2.89684734e+00 -8.39451946e+00 -3.57984335e+00 | -2.89684734e+00 -8.39451946e+00 -3.57984335e+00 19 -7.26869978e+00 1.98961898e+01 -2.08054607e+01 | -7.26869978e+00 1.98961898e+01 -2.08054607e+01 20 4.64202237e+00 -1.48935444e+01 1.11977533e+01 | 4.64202237e+00 -1.48935444e+01 1.11977533e+01 21 5.52352476e+00 3.39187411e+00 1.31875507e+01 | 5.52352476e+00 3.39187411e+00 1.31875507e+01 22 -2.89684734e+00 -8.39451946e+00 -3.57984335e+00 | -2.89684734e+00 -8.39451946e+00 -3.57984335e+00 23 -7.26869978e+00 1.98961898e+01 -2.08054607e+01 | -7.26869978e+00 1.98961898e+01 -2.08054607e+01 24 4.64202237e+00 -1.48935444e+01 1.11977533e+01 | 4.64202237e+00 -1.48935444e+01 1.11977533e+01 25 5.52352476e+00 3.39187411e+00 1.31875507e+01 | 5.52352476e+00 3.39187411e+00 1.31875507e+01 26 -2.89684734e+00 -8.39451946e+00 -3.57984335e+00 | -2.89684734e+00 -8.39451946e+00 -3.57984335e+00 27 -7.26869978e+00 1.98961898e+01 -2.08054607e+01 | -7.26869978e+00 1.98961898e+01 -2.08054607e+01 28 4.64202237e+00 -1.48935444e+01 1.11977533e+01 | 4.64202237e+00 -1.48935444e+01 1.11977533e+01 29 5.52352476e+00 3.39187411e+00 1.31875507e+01 | 5.52352476e+00 3.39187411e+00 1.31875507e+01 30 -2.89684734e+00 -8.39451946e+00 -3.57984335e+00 | -2.89684734e+00 -8.39451946e+00 -3.57984335e+00 31 -7.26869978e+00 1.98961898e+01 -2.08054607e+01 | -7.26869978e+00 1.98961898e+01 -2.08054607e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 28.83535708429777 2^p V(r_1,...,r_N) = 28.83535708429789 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 2.47224129e+01 -3.32436102e+01 -2.19555270e+01 | 2.47224129e+01 -3.32436102e+01 -2.19555270e+01 1 -2.98790429e+01 3.28253297e+01 -1.60971748e+01 | -2.98790429e+01 3.28253297e+01 -1.60971748e+01 2 5.82169062e+00 -1.49451660e+01 1.77429578e+01 | 5.82169062e+00 -1.49451660e+01 1.77429578e+01 3 -6.65060708e-01 1.53634465e+01 2.03097440e+01 | -6.65060708e-01 1.53634465e+01 2.03097440e+01 4 2.47224129e+01 -3.32436102e+01 -2.19555270e+01 | 2.47224129e+01 -3.32436102e+01 -2.19555270e+01 5 -2.98790429e+01 3.28253297e+01 -1.60971748e+01 | -2.98790429e+01 3.28253297e+01 -1.60971748e+01 6 5.82169062e+00 -1.49451660e+01 1.77429578e+01 | 5.82169062e+00 -1.49451660e+01 1.77429578e+01 7 -6.65060708e-01 1.53634465e+01 2.03097440e+01 | -6.65060708e-01 1.53634465e+01 2.03097440e+01 8 2.47224129e+01 -3.32436102e+01 -2.19555270e+01 | 2.47224129e+01 -3.32436102e+01 -2.19555270e+01 9 -2.98790429e+01 3.28253297e+01 -1.60971748e+01 | -2.98790429e+01 3.28253297e+01 -1.60971748e+01 10 5.82169062e+00 -1.49451660e+01 1.77429578e+01 | 5.82169062e+00 -1.49451660e+01 1.77429578e+01 11 -6.65060708e-01 1.53634465e+01 2.03097440e+01 | -6.65060708e-01 1.53634465e+01 2.03097440e+01 12 2.47224129e+01 -3.32436102e+01 -2.19555270e+01 | 2.47224129e+01 -3.32436102e+01 -2.19555270e+01 13 -2.98790429e+01 3.28253297e+01 -1.60971748e+01 | -2.98790429e+01 3.28253297e+01 -1.60971748e+01 14 5.82169062e+00 -1.49451660e+01 1.77429578e+01 | 5.82169062e+00 -1.49451660e+01 1.77429578e+01 15 -6.65060708e-01 1.53634465e+01 2.03097440e+01 | -6.65060708e-01 1.53634465e+01 2.03097440e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.324705548721413 2^p V(r_1,...,r_N) = -13.32470554872142 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 -5.78892630e+00 -8.96629569e+00 -1.26878750e+01 | -5.78892630e+00 -8.96629569e+00 -1.26878750e+01 1 -1.26502004e+01 1.10845795e+01 -7.94766768e+00 | -1.26502004e+01 1.10845795e+01 -7.94766768e+00 2 4.01851307e+00 -1.09767105e+01 1.36273535e+01 | 4.01851307e+00 -1.09767105e+01 1.36273535e+01 3 1.44206136e+01 8.85842660e+00 7.00818911e+00 | 1.44206136e+01 8.85842660e+00 7.00818911e+00 4 -5.78892630e+00 -8.96629569e+00 -1.26878750e+01 | -5.78892630e+00 -8.96629569e+00 -1.26878750e+01 5 -1.26502004e+01 1.10845795e+01 -7.94766768e+00 | -1.26502004e+01 1.10845795e+01 -7.94766768e+00 6 4.01851307e+00 -1.09767105e+01 1.36273535e+01 | 4.01851307e+00 -1.09767105e+01 1.36273535e+01 7 1.44206136e+01 8.85842660e+00 7.00818911e+00 | 1.44206136e+01 8.85842660e+00 7.00818911e+00 8 -5.78892630e+00 -8.96629569e+00 -1.26878750e+01 | -5.78892630e+00 -8.96629569e+00 -1.26878750e+01 9 -1.26502004e+01 1.10845795e+01 -7.94766768e+00 | -1.26502004e+01 1.10845795e+01 -7.94766768e+00 10 4.01851307e+00 -1.09767105e+01 1.36273535e+01 | 4.01851307e+00 -1.09767105e+01 1.36273535e+01 11 1.44206136e+01 8.85842660e+00 7.00818911e+00 | 1.44206136e+01 8.85842660e+00 7.00818911e+00 12 -5.78892630e+00 -8.96629569e+00 -1.26878750e+01 | -5.78892630e+00 -8.96629569e+00 -1.26878750e+01 13 -1.26502004e+01 1.10845795e+01 -7.94766768e+00 | -1.26502004e+01 1.10845795e+01 -7.94766768e+00 14 4.01851307e+00 -1.09767105e+01 1.36273535e+01 | 4.01851307e+00 -1.09767105e+01 1.36273535e+01 15 1.44206136e+01 8.85842660e+00 7.00818911e+00 | 1.44206136e+01 8.85842660e+00 7.00818911e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.016290907232575 2^p V(r_1,...,r_N) = -13.016290907232582 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 5.73213772e+00 -5.51396817e+00 -7.51833908e+00 | 5.73213772e+00 -5.51396817e+00 -7.51833908e+00 1 -1.95513694e+00 9.24098424e+00 -6.91932032e+00 | -1.95513694e+00 9.24098424e+00 -6.91932032e+00 2 1.15346570e+00 -1.31043179e+01 8.07974241e+00 | 1.15346570e+00 -1.31043179e+01 8.07974241e+00 3 -4.93046647e+00 9.37730180e+00 6.35791700e+00 | -4.93046647e+00 9.37730180e+00 6.35791700e+00 4 5.73213772e+00 -5.51396817e+00 -7.51833908e+00 | 5.73213772e+00 -5.51396817e+00 -7.51833908e+00 5 -1.95513694e+00 9.24098424e+00 -6.91932032e+00 | -1.95513694e+00 9.24098424e+00 -6.91932032e+00 6 1.15346570e+00 -1.31043179e+01 8.07974241e+00 | 1.15346570e+00 -1.31043179e+01 8.07974241e+00 7 -4.93046647e+00 9.37730180e+00 6.35791700e+00 | -4.93046647e+00 9.37730180e+00 6.35791700e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.05981706822981 2^p V(r_1,...,r_N) = 8.059817068229853 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 -2.25562722e+01 1.27258724e+01 1.61846353e+00 | -2.25562722e+01 1.27258724e+01 1.61846353e+00 1 1.10143622e+01 -6.05945870e+00 4.13821611e+00 | 1.10143622e+01 -6.05945870e+00 4.13821611e+00 2 3.00899361e+01 1.33003602e+01 3.07389935e+00 | 3.00899361e+01 1.33003602e+01 3.07389935e+00 3 -1.85480260e+01 -1.99667738e+01 -8.83057899e+00 | -1.85480260e+01 -1.99667738e+01 -8.83057899e+00 4 -2.25562722e+01 1.27258724e+01 1.61846353e+00 | -2.25562722e+01 1.27258724e+01 1.61846353e+00 5 1.10143622e+01 -6.05945870e+00 4.13821611e+00 | 1.10143622e+01 -6.05945870e+00 4.13821611e+00 6 3.00899361e+01 1.33003602e+01 3.07389935e+00 | 3.00899361e+01 1.33003602e+01 3.07389935e+00 7 -1.85480260e+01 -1.99667738e+01 -8.83057899e+00 | -1.85480260e+01 -1.99667738e+01 -8.83057899e+00 8 -2.25562722e+01 1.27258724e+01 1.61846353e+00 | -2.25562722e+01 1.27258724e+01 1.61846353e+00 9 1.10143622e+01 -6.05945870e+00 4.13821611e+00 | 1.10143622e+01 -6.05945870e+00 4.13821611e+00 10 3.00899361e+01 1.33003602e+01 3.07389935e+00 | 3.00899361e+01 1.33003602e+01 3.07389935e+00 11 -1.85480260e+01 -1.99667738e+01 -8.83057899e+00 | -1.85480260e+01 -1.99667738e+01 -8.83057899e+00 12 -2.25562722e+01 1.27258724e+01 1.61846353e+00 | -2.25562722e+01 1.27258724e+01 1.61846353e+00 13 1.10143622e+01 -6.05945870e+00 4.13821611e+00 | 1.10143622e+01 -6.05945870e+00 4.13821611e+00 14 3.00899361e+01 1.33003602e+01 3.07389935e+00 | 3.00899361e+01 1.33003602e+01 3.07389935e+00 15 -1.85480260e+01 -1.99667738e+01 -8.83057899e+00 | -1.85480260e+01 -1.99667738e+01 -8.83057899e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 51.01227829080526 2^p V(r_1,...,r_N) = 51.01227829080524 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 -2.66866386e+01 -1.39360520e+01 -3.78224893e+01 | -2.66866386e+01 -1.39360520e+01 -3.78224893e+01 1 2.19101228e+01 -3.32165559e+01 -4.44024696e+01 | 2.19101228e+01 -3.32165559e+01 -4.44024696e+01 2 2.47380229e+01 2.69697033e+01 4.76860787e+01 | 2.47380229e+01 2.69697033e+01 4.76860787e+01 3 -1.99615071e+01 2.01829047e+01 3.45388803e+01 | -1.99615071e+01 2.01829047e+01 3.45388803e+01 4 -2.66866386e+01 -1.39360520e+01 -3.78224893e+01 | -2.66866386e+01 -1.39360520e+01 -3.78224893e+01 5 2.19101228e+01 -3.32165559e+01 -4.44024696e+01 | 2.19101228e+01 -3.32165559e+01 -4.44024696e+01 6 2.47380229e+01 2.69697033e+01 4.76860787e+01 | 2.47380229e+01 2.69697033e+01 4.76860787e+01 7 -1.99615071e+01 2.01829047e+01 3.45388803e+01 | -1.99615071e+01 2.01829047e+01 3.45388803e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -16.887253911026818 2^p V(r_1,...,r_N) = -16.887253911026814 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 -3.79301139e+00 -9.24802383e+00 -6.32232972e+00 | -3.79301139e+00 -9.24802383e+00 -6.32232972e+00 1 6.83818769e+00 5.27010440e+00 -5.28058353e+00 | 6.83818769e+00 5.27010440e+00 -5.28058353e+00 2 2.53133478e+00 -4.21904797e+00 2.70317478e+00 | 2.53133478e+00 -4.21904797e+00 2.70317478e+00 3 -5.57651108e+00 8.19696740e+00 8.89973847e+00 | -5.57651108e+00 8.19696740e+00 8.89973847e+00 4 -3.79301139e+00 -9.24802383e+00 -6.32232972e+00 | -3.79301139e+00 -9.24802383e+00 -6.32232972e+00 5 6.83818769e+00 5.27010440e+00 -5.28058353e+00 | 6.83818769e+00 5.27010440e+00 -5.28058353e+00 6 2.53133478e+00 -4.21904797e+00 2.70317478e+00 | 2.53133478e+00 -4.21904797e+00 2.70317478e+00 7 -5.57651108e+00 8.19696740e+00 8.89973847e+00 | -5.57651108e+00 8.19696740e+00 8.89973847e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TTT (Configuration in file "config-CrFeNi-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 167.6441794439379 2^p V(r_1,...,r_N) = 167.64417944393787 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 2.19652476e+01 3.23408400e+01 2.36370730e+01 | 2.19652476e+01 3.23408400e+01 2.36370730e+01 1 -2.67096134e+01 -2.49700728e+01 2.57563904e+01 | -2.67096134e+01 -2.49700728e+01 2.57563904e+01 2 -3.54271672e+01 3.55913620e+01 -2.24907634e+01 | -3.54271672e+01 3.55913620e+01 -2.24907634e+01 3 4.01715330e+01 -4.29621292e+01 -2.69027000e+01 | 4.01715330e+01 -4.29621292e+01 -2.69027000e+01 4 2.19652476e+01 3.23408400e+01 2.36370730e+01 | 2.19652476e+01 3.23408400e+01 2.36370730e+01 5 -2.67096134e+01 -2.49700728e+01 2.57563904e+01 | -2.67096134e+01 -2.49700728e+01 2.57563904e+01 6 -3.54271672e+01 3.55913620e+01 -2.24907634e+01 | -3.54271672e+01 3.55913620e+01 -2.24907634e+01 7 4.01715330e+01 -4.29621292e+01 -2.69027000e+01 | 4.01715330e+01 -4.29621292e+01 -2.69027000e+01 8 2.19652476e+01 3.23408400e+01 2.36370730e+01 | 2.19652476e+01 3.23408400e+01 2.36370730e+01 9 -2.67096134e+01 -2.49700728e+01 2.57563904e+01 | -2.67096134e+01 -2.49700728e+01 2.57563904e+01 10 -3.54271672e+01 3.55913620e+01 -2.24907634e+01 | -3.54271672e+01 3.55913620e+01 -2.24907634e+01 11 4.01715330e+01 -4.29621292e+01 -2.69027000e+01 | 4.01715330e+01 -4.29621292e+01 -2.69027000e+01 12 2.19652476e+01 3.23408400e+01 2.36370730e+01 | 2.19652476e+01 3.23408400e+01 2.36370730e+01 13 -2.67096134e+01 -2.49700728e+01 2.57563904e+01 | -2.67096134e+01 -2.49700728e+01 2.57563904e+01 14 -3.54271672e+01 3.55913620e+01 -2.24907634e+01 | -3.54271672e+01 3.55913620e+01 -2.24907634e+01 15 4.01715330e+01 -4.29621292e+01 -2.69027000e+01 | 4.01715330e+01 -4.29621292e+01 -2.69027000e+01 16 2.19652476e+01 3.23408400e+01 2.36370730e+01 | 2.19652476e+01 3.23408400e+01 2.36370730e+01 17 -2.67096134e+01 -2.49700728e+01 2.57563904e+01 | -2.67096134e+01 -2.49700728e+01 2.57563904e+01 18 -3.54271672e+01 3.55913620e+01 -2.24907634e+01 | -3.54271672e+01 3.55913620e+01 -2.24907634e+01 19 4.01715330e+01 -4.29621292e+01 -2.69027000e+01 | 4.01715330e+01 -4.29621292e+01 -2.69027000e+01 20 2.19652476e+01 3.23408400e+01 2.36370730e+01 | 2.19652476e+01 3.23408400e+01 2.36370730e+01 21 -2.67096134e+01 -2.49700728e+01 2.57563904e+01 | -2.67096134e+01 -2.49700728e+01 2.57563904e+01 22 -3.54271672e+01 3.55913620e+01 -2.24907634e+01 | -3.54271672e+01 3.55913620e+01 -2.24907634e+01 23 4.01715330e+01 -4.29621292e+01 -2.69027000e+01 | 4.01715330e+01 -4.29621292e+01 -2.69027000e+01 24 2.19652476e+01 3.23408400e+01 2.36370730e+01 | 2.19652476e+01 3.23408400e+01 2.36370730e+01 25 -2.67096134e+01 -2.49700728e+01 2.57563904e+01 | -2.67096134e+01 -2.49700728e+01 2.57563904e+01 26 -3.54271672e+01 3.55913620e+01 -2.24907634e+01 | -3.54271672e+01 3.55913620e+01 -2.24907634e+01 27 4.01715330e+01 -4.29621292e+01 -2.69027000e+01 | 4.01715330e+01 -4.29621292e+01 -2.69027000e+01 28 2.19652476e+01 3.23408400e+01 2.36370730e+01 | 2.19652476e+01 3.23408400e+01 2.36370730e+01 29 -2.67096134e+01 -2.49700728e+01 2.57563904e+01 | -2.67096134e+01 -2.49700728e+01 2.57563904e+01 30 -3.54271672e+01 3.55913620e+01 -2.24907634e+01 | -3.54271672e+01 3.55913620e+01 -2.24907634e+01 31 4.01715330e+01 -4.29621292e+01 -2.69027000e+01 | 4.01715330e+01 -4.29621292e+01 -2.69027000e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TTF (Configuration in file "config-CrFeNi-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.678298468573654 2^p V(r_1,...,r_N) = 8.678298468573592 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 -1.12886868e+01 6.35688883e+00 -1.04970914e+01 | -1.12886868e+01 6.35688883e+00 -1.04970914e+01 1 9.68237688e+00 -9.00589296e+00 -1.40943470e+01 | 9.68237688e+00 -9.00589296e+00 -1.40943470e+01 2 2.81388638e+01 -1.70890487e+01 1.09423468e+01 | 2.81388638e+01 -1.70890487e+01 1.09423468e+01 3 -2.65325539e+01 1.97380528e+01 1.36490915e+01 | -2.65325539e+01 1.97380528e+01 1.36490915e+01 4 -1.12886868e+01 6.35688883e+00 -1.04970914e+01 | -1.12886868e+01 6.35688883e+00 -1.04970914e+01 5 9.68237688e+00 -9.00589296e+00 -1.40943470e+01 | 9.68237688e+00 -9.00589296e+00 -1.40943470e+01 6 2.81388638e+01 -1.70890487e+01 1.09423468e+01 | 2.81388638e+01 -1.70890487e+01 1.09423468e+01 7 -2.65325539e+01 1.97380528e+01 1.36490915e+01 | -2.65325539e+01 1.97380528e+01 1.36490915e+01 8 -1.12886868e+01 6.35688883e+00 -1.04970914e+01 | -1.12886868e+01 6.35688883e+00 -1.04970914e+01 9 9.68237688e+00 -9.00589296e+00 -1.40943470e+01 | 9.68237688e+00 -9.00589296e+00 -1.40943470e+01 10 2.81388638e+01 -1.70890487e+01 1.09423468e+01 | 2.81388638e+01 -1.70890487e+01 1.09423468e+01 11 -2.65325539e+01 1.97380528e+01 1.36490915e+01 | -2.65325539e+01 1.97380528e+01 1.36490915e+01 12 -1.12886868e+01 6.35688883e+00 -1.04970914e+01 | -1.12886868e+01 6.35688883e+00 -1.04970914e+01 13 9.68237688e+00 -9.00589296e+00 -1.40943470e+01 | 9.68237688e+00 -9.00589296e+00 -1.40943470e+01 14 2.81388638e+01 -1.70890487e+01 1.09423468e+01 | 2.81388638e+01 -1.70890487e+01 1.09423468e+01 15 -2.65325539e+01 1.97380528e+01 1.36490915e+01 | -2.65325539e+01 1.97380528e+01 1.36490915e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TFT (Configuration in file "config-CrFeNi-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 69.95411267037936 2^p V(r_1,...,r_N) = 69.95411267037922 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 -2.40761971e+01 -4.51171227e+01 3.31821117e+01 | -2.40761971e+01 -4.51171227e+01 3.31821117e+01 1 3.04689683e+01 3.71384700e+01 2.71681601e+01 | 3.04689683e+01 3.71384700e+01 2.71681601e+01 2 1.79573617e+01 -2.87749022e+01 -2.26389893e+01 | 1.79573617e+01 -2.87749022e+01 -2.26389893e+01 3 -2.43501329e+01 3.67535548e+01 -3.77112825e+01 | -2.43501329e+01 3.67535548e+01 -3.77112825e+01 4 -2.40761971e+01 -4.51171227e+01 3.31821117e+01 | -2.40761971e+01 -4.51171227e+01 3.31821117e+01 5 3.04689683e+01 3.71384700e+01 2.71681601e+01 | 3.04689683e+01 3.71384700e+01 2.71681601e+01 6 1.79573617e+01 -2.87749022e+01 -2.26389893e+01 | 1.79573617e+01 -2.87749022e+01 -2.26389893e+01 7 -2.43501329e+01 3.67535548e+01 -3.77112825e+01 | -2.43501329e+01 3.67535548e+01 -3.77112825e+01 8 -2.40761971e+01 -4.51171227e+01 3.31821117e+01 | -2.40761971e+01 -4.51171227e+01 3.31821117e+01 9 3.04689683e+01 3.71384700e+01 2.71681601e+01 | 3.04689683e+01 3.71384700e+01 2.71681601e+01 10 1.79573617e+01 -2.87749022e+01 -2.26389893e+01 | 1.79573617e+01 -2.87749022e+01 -2.26389893e+01 11 -2.43501329e+01 3.67535548e+01 -3.77112825e+01 | -2.43501329e+01 3.67535548e+01 -3.77112825e+01 12 -2.40761971e+01 -4.51171227e+01 3.31821117e+01 | -2.40761971e+01 -4.51171227e+01 3.31821117e+01 13 3.04689683e+01 3.71384700e+01 2.71681601e+01 | 3.04689683e+01 3.71384700e+01 2.71681601e+01 14 1.79573617e+01 -2.87749022e+01 -2.26389893e+01 | 1.79573617e+01 -2.87749022e+01 -2.26389893e+01 15 -2.43501329e+01 3.67535548e+01 -3.77112825e+01 | -2.43501329e+01 3.67535548e+01 -3.77112825e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = TFF (Configuration in file "config-CrFeNi-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -12.397794236983389 2^p V(r_1,...,r_N) = -12.397794236983398 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 -1.96919607e+00 -6.63719851e+00 -5.60830051e+00 | -1.96919607e+00 -6.63719851e+00 -5.60830051e+00 1 5.35152135e+00 5.76205077e+00 -8.35271872e+00 | 5.35152135e+00 5.76205077e+00 -8.35271872e+00 2 7.41023132e+00 -1.06070152e+01 4.61200117e+00 | 7.41023132e+00 -1.06070152e+01 4.61200117e+00 3 -1.07925566e+01 1.14821630e+01 9.34901806e+00 | -1.07925566e+01 1.14821630e+01 9.34901806e+00 4 -1.96919607e+00 -6.63719851e+00 -5.60830051e+00 | -1.96919607e+00 -6.63719851e+00 -5.60830051e+00 5 5.35152135e+00 5.76205077e+00 -8.35271872e+00 | 5.35152135e+00 5.76205077e+00 -8.35271872e+00 6 7.41023132e+00 -1.06070152e+01 4.61200117e+00 | 7.41023132e+00 -1.06070152e+01 4.61200117e+00 7 -1.07925566e+01 1.14821630e+01 9.34901806e+00 | -1.07925566e+01 1.14821630e+01 9.34901806e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = FTT (Configuration in file "config-CrFeNi-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 17.498926275380747 2^p V(r_1,...,r_N) = 17.49892627538071 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 -1.53541260e+01 -7.57341374e+00 -9.55163029e+00 | -1.53541260e+01 -7.57341374e+00 -9.55163029e+00 1 1.40543210e+01 7.33011029e+00 -1.24435109e+01 | 1.40543210e+01 7.33011029e+00 -1.24435109e+01 2 3.23250993e+01 -2.35282584e+01 1.40145073e+01 | 3.23250993e+01 -2.35282584e+01 1.40145073e+01 3 -3.10252942e+01 2.37715619e+01 7.98063391e+00 | -3.10252942e+01 2.37715619e+01 7.98063391e+00 4 -1.53541260e+01 -7.57341374e+00 -9.55163029e+00 | -1.53541260e+01 -7.57341374e+00 -9.55163029e+00 5 1.40543210e+01 7.33011029e+00 -1.24435109e+01 | 1.40543210e+01 7.33011029e+00 -1.24435109e+01 6 3.23250993e+01 -2.35282584e+01 1.40145073e+01 | 3.23250993e+01 -2.35282584e+01 1.40145073e+01 7 -3.10252942e+01 2.37715619e+01 7.98063391e+00 | -3.10252942e+01 2.37715619e+01 7.98063391e+00 8 -1.53541260e+01 -7.57341374e+00 -9.55163029e+00 | -1.53541260e+01 -7.57341374e+00 -9.55163029e+00 9 1.40543210e+01 7.33011029e+00 -1.24435109e+01 | 1.40543210e+01 7.33011029e+00 -1.24435109e+01 10 3.23250993e+01 -2.35282584e+01 1.40145073e+01 | 3.23250993e+01 -2.35282584e+01 1.40145073e+01 11 -3.10252942e+01 2.37715619e+01 7.98063391e+00 | -3.10252942e+01 2.37715619e+01 7.98063391e+00 12 -1.53541260e+01 -7.57341374e+00 -9.55163029e+00 | -1.53541260e+01 -7.57341374e+00 -9.55163029e+00 13 1.40543210e+01 7.33011029e+00 -1.24435109e+01 | 1.40543210e+01 7.33011029e+00 -1.24435109e+01 14 3.23250993e+01 -2.35282584e+01 1.40145073e+01 | 3.23250993e+01 -2.35282584e+01 1.40145073e+01 15 -3.10252942e+01 2.37715619e+01 7.98063391e+00 | -3.10252942e+01 2.37715619e+01 7.98063391e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = FTF (Configuration in file "config-CrFeNi-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 10.62852171471906 2^p V(r_1,...,r_N) = 10.628521714719072 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 -1.48347567e+01 -1.46086322e+01 -3.47323598e+01 | -1.48347567e+01 -1.46086322e+01 -3.47323598e+01 1 1.37168163e+01 4.38507419e+00 -1.21328758e+01 | 1.37168163e+01 4.38507419e+00 -1.21328758e+01 2 2.52162358e+01 -9.31762426e+00 1.72732790e+01 | 2.52162358e+01 -9.31762426e+00 1.72732790e+01 3 -2.40982953e+01 1.95411823e+01 2.95919566e+01 | -2.40982953e+01 1.95411823e+01 2.95919566e+01 4 -1.48347567e+01 -1.46086322e+01 -3.47323598e+01 | -1.48347567e+01 -1.46086322e+01 -3.47323598e+01 5 1.37168163e+01 4.38507419e+00 -1.21328758e+01 | 1.37168163e+01 4.38507419e+00 -1.21328758e+01 6 2.52162358e+01 -9.31762426e+00 1.72732790e+01 | 2.52162358e+01 -9.31762426e+00 1.72732790e+01 7 -2.40982953e+01 1.95411823e+01 2.95919566e+01 | -2.40982953e+01 1.95411823e+01 2.95919566e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe Ni, PBC = FFT (Configuration in file "config-CrFeNi-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 21.841907281706366 2^p V(r_1,...,r_N) = 21.84190728170637 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 -1.12950803e+01 -3.02018314e+01 1.49330643e+01 | -1.12950803e+01 -3.02018314e+01 1.49330643e+01 1 1.50695069e+01 2.43595135e+01 -1.51449334e+01 | 1.50695069e+01 2.43595135e+01 -1.51449334e+01 2 2.76654691e+01 -2.74206999e+01 4.85472967e+00 | 2.76654691e+01 -2.74206999e+01 4.85472967e+00 3 -3.14398957e+01 3.32630178e+01 -4.64286060e+00 | -3.14398957e+01 3.32630178e+01 -4.64286060e+00 4 -1.12950803e+01 -3.02018314e+01 1.49330643e+01 | -1.12950803e+01 -3.02018314e+01 1.49330643e+01 5 1.50695069e+01 2.43595135e+01 -1.51449334e+01 | 1.50695069e+01 2.43595135e+01 -1.51449334e+01 6 2.76654691e+01 -2.74206999e+01 4.85472967e+00 | 2.76654691e+01 -2.74206999e+01 4.85472967e+00 7 -3.14398957e+01 3.32630178e+01 -4.64286060e+00 | -3.14398957e+01 3.32630178e+01 -4.64286060e+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.