!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 Supported species : Cu Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 30.6331810040414 2^p V(r_1,...,r_N) = 30.63318100404097 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 1.81856723e+01 -1.99286312e+01 -1.51831792e+00 | 1.81856723e+01 -1.99286312e+01 -1.51831792e+00 1 -3.04421671e+01 1.89202680e+01 -1.11543900e+01 | -3.04421671e+01 1.89202680e+01 -1.11543900e+01 2 -3.51598616e+00 -5.34887921e+00 -4.07023621e+00 | -3.51598616e+00 -5.34887921e+00 -4.07023621e+00 3 1.57724809e+01 6.35724237e+00 1.67429441e+01 | 1.57724809e+01 6.35724237e+00 1.67429441e+01 4 1.81856723e+01 -1.99286312e+01 -1.51831792e+00 | 1.81856723e+01 -1.99286312e+01 -1.51831792e+00 5 -3.04421671e+01 1.89202680e+01 -1.11543900e+01 | -3.04421671e+01 1.89202680e+01 -1.11543900e+01 6 -3.51598616e+00 -5.34887921e+00 -4.07023621e+00 | -3.51598616e+00 -5.34887921e+00 -4.07023621e+00 7 1.57724809e+01 6.35724237e+00 1.67429441e+01 | 1.57724809e+01 6.35724237e+00 1.67429441e+01 8 1.81856723e+01 -1.99286312e+01 -1.51831792e+00 | 1.81856723e+01 -1.99286312e+01 -1.51831792e+00 9 -3.04421671e+01 1.89202680e+01 -1.11543900e+01 | -3.04421671e+01 1.89202680e+01 -1.11543900e+01 10 -3.51598616e+00 -5.34887921e+00 -4.07023621e+00 | -3.51598616e+00 -5.34887921e+00 -4.07023621e+00 11 1.57724809e+01 6.35724237e+00 1.67429441e+01 | 1.57724809e+01 6.35724237e+00 1.67429441e+01 12 1.81856723e+01 -1.99286312e+01 -1.51831792e+00 | 1.81856723e+01 -1.99286312e+01 -1.51831792e+00 13 -3.04421671e+01 1.89202680e+01 -1.11543900e+01 | -3.04421671e+01 1.89202680e+01 -1.11543900e+01 14 -3.51598616e+00 -5.34887921e+00 -4.07023621e+00 | -3.51598616e+00 -5.34887921e+00 -4.07023621e+00 15 1.57724809e+01 6.35724237e+00 1.67429441e+01 | 1.57724809e+01 6.35724237e+00 1.67429441e+01 16 1.81856723e+01 -1.99286312e+01 -1.51831792e+00 | 1.81856723e+01 -1.99286312e+01 -1.51831792e+00 17 -3.04421671e+01 1.89202680e+01 -1.11543900e+01 | -3.04421671e+01 1.89202680e+01 -1.11543900e+01 18 -3.51598616e+00 -5.34887921e+00 -4.07023621e+00 | -3.51598616e+00 -5.34887921e+00 -4.07023621e+00 19 1.57724809e+01 6.35724237e+00 1.67429441e+01 | 1.57724809e+01 6.35724237e+00 1.67429441e+01 20 1.81856723e+01 -1.99286312e+01 -1.51831792e+00 | 1.81856723e+01 -1.99286312e+01 -1.51831792e+00 21 -3.04421671e+01 1.89202680e+01 -1.11543900e+01 | -3.04421671e+01 1.89202680e+01 -1.11543900e+01 22 -3.51598616e+00 -5.34887921e+00 -4.07023621e+00 | -3.51598616e+00 -5.34887921e+00 -4.07023621e+00 23 1.57724809e+01 6.35724237e+00 1.67429441e+01 | 1.57724809e+01 6.35724237e+00 1.67429441e+01 24 1.81856723e+01 -1.99286312e+01 -1.51831792e+00 | 1.81856723e+01 -1.99286312e+01 -1.51831792e+00 25 -3.04421671e+01 1.89202680e+01 -1.11543900e+01 | -3.04421671e+01 1.89202680e+01 -1.11543900e+01 26 -3.51598616e+00 -5.34887921e+00 -4.07023621e+00 | -3.51598616e+00 -5.34887921e+00 -4.07023621e+00 27 1.57724809e+01 6.35724237e+00 1.67429441e+01 | 1.57724809e+01 6.35724237e+00 1.67429441e+01 28 1.81856723e+01 -1.99286312e+01 -1.51831792e+00 | 1.81856723e+01 -1.99286312e+01 -1.51831792e+00 29 -3.04421671e+01 1.89202680e+01 -1.11543900e+01 | -3.04421671e+01 1.89202680e+01 -1.11543900e+01 30 -3.51598616e+00 -5.34887921e+00 -4.07023621e+00 | -3.51598616e+00 -5.34887921e+00 -4.07023621e+00 31 1.57724809e+01 6.35724237e+00 1.67429441e+01 | 1.57724809e+01 6.35724237e+00 1.67429441e+01 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = -6.797664745537998 2^p V(r_1,...,r_N) = -6.797664745538089 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 -1.01902551e+01 -4.59822217e+00 -1.93582928e+01 | -1.01902551e+01 -4.59822217e+00 -1.93582928e+01 1 2.14954316e+00 1.10484901e+00 -9.41235628e+00 | 2.14954316e+00 1.10484901e+00 -9.41235628e+00 2 1.67352632e+01 -7.44737470e+00 1.67254526e+01 | 1.67352632e+01 -7.44737470e+00 1.67254526e+01 3 -8.69455127e+00 1.09407479e+01 1.20451964e+01 | -8.69455127e+00 1.09407479e+01 1.20451964e+01 4 -1.01902551e+01 -4.59822217e+00 -1.93582928e+01 | -1.01902551e+01 -4.59822217e+00 -1.93582928e+01 5 2.14954316e+00 1.10484901e+00 -9.41235628e+00 | 2.14954316e+00 1.10484901e+00 -9.41235628e+00 6 1.67352632e+01 -7.44737470e+00 1.67254526e+01 | 1.67352632e+01 -7.44737470e+00 1.67254526e+01 7 -8.69455127e+00 1.09407479e+01 1.20451964e+01 | -8.69455127e+00 1.09407479e+01 1.20451964e+01 8 -1.01902551e+01 -4.59822217e+00 -1.93582928e+01 | -1.01902551e+01 -4.59822217e+00 -1.93582928e+01 9 2.14954316e+00 1.10484901e+00 -9.41235628e+00 | 2.14954316e+00 1.10484901e+00 -9.41235628e+00 10 1.67352632e+01 -7.44737470e+00 1.67254526e+01 | 1.67352632e+01 -7.44737470e+00 1.67254526e+01 11 -8.69455127e+00 1.09407479e+01 1.20451964e+01 | -8.69455127e+00 1.09407479e+01 1.20451964e+01 12 -1.01902551e+01 -4.59822217e+00 -1.93582928e+01 | -1.01902551e+01 -4.59822217e+00 -1.93582928e+01 13 2.14954316e+00 1.10484901e+00 -9.41235628e+00 | 2.14954316e+00 1.10484901e+00 -9.41235628e+00 14 1.67352632e+01 -7.44737470e+00 1.67254526e+01 | 1.67352632e+01 -7.44737470e+00 1.67254526e+01 15 -8.69455127e+00 1.09407479e+01 1.20451964e+01 | -8.69455127e+00 1.09407479e+01 1.20451964e+01 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = 7.855368049898032 2^p V(r_1,...,r_N) = 7.855368049898088 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 1.22611591e+01 -1.80171497e+01 -1.37023035e+01 | 1.22611591e+01 -1.80171497e+01 -1.37023035e+01 1 -1.44706241e+01 1.27238423e+01 -2.74812210e+00 | -1.44706241e+01 1.27238423e+01 -2.74812210e+00 2 -2.08428579e+01 -2.01267814e+01 5.75589238e+00 | -2.08428579e+01 -2.01267814e+01 5.75589238e+00 3 2.30523229e+01 2.54200888e+01 1.06945332e+01 | 2.30523229e+01 2.54200888e+01 1.06945332e+01 4 1.22611591e+01 -1.80171497e+01 -1.37023035e+01 | 1.22611591e+01 -1.80171497e+01 -1.37023035e+01 5 -1.44706241e+01 1.27238423e+01 -2.74812210e+00 | -1.44706241e+01 1.27238423e+01 -2.74812210e+00 6 -2.08428579e+01 -2.01267814e+01 5.75589238e+00 | -2.08428579e+01 -2.01267814e+01 5.75589238e+00 7 2.30523229e+01 2.54200888e+01 1.06945332e+01 | 2.30523229e+01 2.54200888e+01 1.06945332e+01 8 1.22611591e+01 -1.80171497e+01 -1.37023035e+01 | 1.22611591e+01 -1.80171497e+01 -1.37023035e+01 9 -1.44706241e+01 1.27238423e+01 -2.74812210e+00 | -1.44706241e+01 1.27238423e+01 -2.74812210e+00 10 -2.08428579e+01 -2.01267814e+01 5.75589238e+00 | -2.08428579e+01 -2.01267814e+01 5.75589238e+00 11 2.30523229e+01 2.54200888e+01 1.06945332e+01 | 2.30523229e+01 2.54200888e+01 1.06945332e+01 12 1.22611591e+01 -1.80171497e+01 -1.37023035e+01 | 1.22611591e+01 -1.80171497e+01 -1.37023035e+01 13 -1.44706241e+01 1.27238423e+01 -2.74812210e+00 | -1.44706241e+01 1.27238423e+01 -2.74812210e+00 14 -2.08428579e+01 -2.01267814e+01 5.75589238e+00 | -2.08428579e+01 -2.01267814e+01 5.75589238e+00 15 2.30523229e+01 2.54200888e+01 1.06945332e+01 | 2.30523229e+01 2.54200888e+01 1.06945332e+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=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)) = -1.7405694122978257 2^p V(r_1,...,r_N) = -1.740569412297813 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 1.01932014e+01 -1.81832261e+01 -1.02294453e+01 | 1.01932014e+01 -1.81832261e+01 -1.02294453e+01 1 -1.34614512e+01 1.48953184e+01 -8.18753841e+00 | -1.34614512e+01 1.48953184e+01 -8.18753841e+00 2 -1.15842617e+01 -1.28146779e+01 8.70028411e+00 | -1.15842617e+01 -1.28146779e+01 8.70028411e+00 3 1.48525115e+01 1.61025857e+01 9.71669958e+00 | 1.48525115e+01 1.61025857e+01 9.71669958e+00 4 1.01932014e+01 -1.81832261e+01 -1.02294453e+01 | 1.01932014e+01 -1.81832261e+01 -1.02294453e+01 5 -1.34614512e+01 1.48953184e+01 -8.18753841e+00 | -1.34614512e+01 1.48953184e+01 -8.18753841e+00 6 -1.15842617e+01 -1.28146779e+01 8.70028411e+00 | -1.15842617e+01 -1.28146779e+01 8.70028411e+00 7 1.48525115e+01 1.61025857e+01 9.71669958e+00 | 1.48525115e+01 1.61025857e+01 9.71669958e+00 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = 7.538067241557785 2^p V(r_1,...,r_N) = 7.538067241557713 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 -9.88241866e+00 -4.68052033e+00 -4.66585035e+00 | -9.88241866e+00 -4.68052033e+00 -4.66585035e+00 1 7.51546853e+00 -2.28822373e+01 2.05439654e+01 | 7.51546853e+00 -2.28822373e+01 2.05439654e+01 2 1.30744690e+01 2.49606438e+01 -2.56218090e+01 | 1.30744690e+01 2.49606438e+01 -2.56218090e+01 3 -1.07075189e+01 2.60211388e+00 9.74369391e+00 | -1.07075189e+01 2.60211388e+00 9.74369391e+00 4 -9.88241866e+00 -4.68052033e+00 -4.66585035e+00 | -9.88241866e+00 -4.68052033e+00 -4.66585035e+00 5 7.51546853e+00 -2.28822373e+01 2.05439654e+01 | 7.51546853e+00 -2.28822373e+01 2.05439654e+01 6 1.30744690e+01 2.49606438e+01 -2.56218090e+01 | 1.30744690e+01 2.49606438e+01 -2.56218090e+01 7 -1.07075189e+01 2.60211388e+00 9.74369391e+00 | -1.07075189e+01 2.60211388e+00 9.74369391e+00 8 -9.88241866e+00 -4.68052033e+00 -4.66585035e+00 | -9.88241866e+00 -4.68052033e+00 -4.66585035e+00 9 7.51546853e+00 -2.28822373e+01 2.05439654e+01 | 7.51546853e+00 -2.28822373e+01 2.05439654e+01 10 1.30744690e+01 2.49606438e+01 -2.56218090e+01 | 1.30744690e+01 2.49606438e+01 -2.56218090e+01 11 -1.07075189e+01 2.60211388e+00 9.74369391e+00 | -1.07075189e+01 2.60211388e+00 9.74369391e+00 12 -9.88241866e+00 -4.68052033e+00 -4.66585035e+00 | -9.88241866e+00 -4.68052033e+00 -4.66585035e+00 13 7.51546853e+00 -2.28822373e+01 2.05439654e+01 | 7.51546853e+00 -2.28822373e+01 2.05439654e+01 14 1.30744690e+01 2.49606438e+01 -2.56218090e+01 | 1.30744690e+01 2.49606438e+01 -2.56218090e+01 15 -1.07075189e+01 2.60211388e+00 9.74369391e+00 | -1.07075189e+01 2.60211388e+00 9.74369391e+00 ------------------------------------------------------------------------------------------------------------------------ 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=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.526331446016374 2^p V(r_1,...,r_N) = 4.52633144601638 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 -1.86049290e+01 4.23464105e+00 -1.65723510e+01 | -1.86049290e+01 4.23464105e+00 -1.65723510e+01 1 1.00060626e+01 -1.91688285e+01 -2.17020461e+01 | 1.00060626e+01 -1.91688285e+01 -2.17020461e+01 2 2.11693606e+01 2.26832526e+01 3.02876005e+01 | 2.11693606e+01 2.26832526e+01 3.02876005e+01 3 -1.25704942e+01 -7.74906518e+00 7.98679659e+00 | -1.25704942e+01 -7.74906518e+00 7.98679659e+00 4 -1.86049290e+01 4.23464105e+00 -1.65723510e+01 | -1.86049290e+01 4.23464105e+00 -1.65723510e+01 5 1.00060626e+01 -1.91688285e+01 -2.17020461e+01 | 1.00060626e+01 -1.91688285e+01 -2.17020461e+01 6 2.11693606e+01 2.26832526e+01 3.02876005e+01 | 2.11693606e+01 2.26832526e+01 3.02876005e+01 7 -1.25704942e+01 -7.74906518e+00 7.98679659e+00 | -1.25704942e+01 -7.74906518e+00 7.98679659e+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=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)) = 26.146453575987938 2^p V(r_1,...,r_N) = 26.146453575987938 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 -3.35205835e+01 -1.72669568e+01 3.18226200e+01 | -3.35205835e+01 -1.72669568e+01 3.18226200e+01 1 2.26144575e+01 1.69331662e+01 -1.72170101e+01 | 2.26144575e+01 1.69331662e+01 -1.72170101e+01 2 5.39546940e+01 -3.07899842e+01 -1.82890691e+01 | 5.39546940e+01 -3.07899842e+01 -1.82890691e+01 3 -4.30485680e+01 3.11237748e+01 3.68345914e+00 | -4.30485680e+01 3.11237748e+01 3.68345914e+00 4 -3.35205835e+01 -1.72669568e+01 3.18226200e+01 | -3.35205835e+01 -1.72669568e+01 3.18226200e+01 5 2.26144575e+01 1.69331662e+01 -1.72170101e+01 | 2.26144575e+01 1.69331662e+01 -1.72170101e+01 6 5.39546940e+01 -3.07899842e+01 -1.82890691e+01 | 5.39546940e+01 -3.07899842e+01 -1.82890691e+01 7 -4.30485680e+01 3.11237748e+01 3.68345914e+00 | -4.30485680e+01 3.11237748e+01 3.68345914e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTT (Configuration in file "config-Zr-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)) = 688.6805126356949 2^p V(r_1,...,r_N) = 688.6805126356808 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 -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 | -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 1 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 | 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 2 2.46285941e+01 4.94644573e+00 5.96393794e+00 | 2.46285941e+01 4.94644573e+00 5.96393794e+00 3 3.21904649e-01 1.77272047e+01 -2.96311238e+00 | 3.21904649e-01 1.77272047e+01 -2.96311238e+00 4 -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 | -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 5 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 | 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 6 2.46285941e+01 4.94644573e+00 5.96393794e+00 | 2.46285941e+01 4.94644573e+00 5.96393794e+00 7 3.21904649e-01 1.77272047e+01 -2.96311238e+00 | 3.21904649e-01 1.77272047e+01 -2.96311238e+00 8 -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 | -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 9 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 | 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 10 2.46285941e+01 4.94644573e+00 5.96393794e+00 | 2.46285941e+01 4.94644573e+00 5.96393794e+00 11 3.21904649e-01 1.77272047e+01 -2.96311238e+00 | 3.21904649e-01 1.77272047e+01 -2.96311238e+00 12 -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 | -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 13 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 | 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 14 2.46285941e+01 4.94644573e+00 5.96393794e+00 | 2.46285941e+01 4.94644573e+00 5.96393794e+00 15 3.21904649e-01 1.77272047e+01 -2.96311238e+00 | 3.21904649e-01 1.77272047e+01 -2.96311238e+00 16 -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 | -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 17 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 | 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 18 2.46285941e+01 4.94644573e+00 5.96393794e+00 | 2.46285941e+01 4.94644573e+00 5.96393794e+00 19 3.21904649e-01 1.77272047e+01 -2.96311238e+00 | 3.21904649e-01 1.77272047e+01 -2.96311238e+00 20 -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 | -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 21 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 | 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 22 2.46285941e+01 4.94644573e+00 5.96393794e+00 | 2.46285941e+01 4.94644573e+00 5.96393794e+00 23 3.21904649e-01 1.77272047e+01 -2.96311238e+00 | 3.21904649e-01 1.77272047e+01 -2.96311238e+00 24 -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 | -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 25 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 | 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 26 2.46285941e+01 4.94644573e+00 5.96393794e+00 | 2.46285941e+01 4.94644573e+00 5.96393794e+00 27 3.21904649e-01 1.77272047e+01 -2.96311238e+00 | 3.21904649e-01 1.77272047e+01 -2.96311238e+00 28 -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 | -2.71197689e+01 -7.62383798e+00 -2.11238694e+00 29 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 | 2.16927013e+00 -1.50498125e+01 -8.88438618e-01 30 2.46285941e+01 4.94644573e+00 5.96393794e+00 | 2.46285941e+01 4.94644573e+00 5.96393794e+00 31 3.21904649e-01 1.77272047e+01 -2.96311238e+00 | 3.21904649e-01 1.77272047e+01 -2.96311238e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-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)) = 366.9177270680819 2^p V(r_1,...,r_N) = 366.9177270680814 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 -2.96823998e+01 1.03952534e+01 -7.03718238e+01 | -2.96823998e+01 1.03952534e+01 -7.03718238e+01 1 4.28586828e+01 -1.39157777e+01 -7.91001324e+01 | 4.28586828e+01 -1.39157777e+01 -7.91001324e+01 2 -4.45740088e+00 3.27382000e+01 7.27291598e+01 | -4.45740088e+00 3.27382000e+01 7.27291598e+01 3 -8.71888212e+00 -2.92176757e+01 7.67427963e+01 | -8.71888212e+00 -2.92176757e+01 7.67427963e+01 4 -2.96823998e+01 1.03952534e+01 -7.03718238e+01 | -2.96823998e+01 1.03952534e+01 -7.03718238e+01 5 4.28586828e+01 -1.39157777e+01 -7.91001324e+01 | 4.28586828e+01 -1.39157777e+01 -7.91001324e+01 6 -4.45740088e+00 3.27382000e+01 7.27291598e+01 | -4.45740088e+00 3.27382000e+01 7.27291598e+01 7 -8.71888212e+00 -2.92176757e+01 7.67427963e+01 | -8.71888212e+00 -2.92176757e+01 7.67427963e+01 8 -2.96823998e+01 1.03952534e+01 -7.03718238e+01 | -2.96823998e+01 1.03952534e+01 -7.03718238e+01 9 4.28586828e+01 -1.39157777e+01 -7.91001324e+01 | 4.28586828e+01 -1.39157777e+01 -7.91001324e+01 10 -4.45740088e+00 3.27382000e+01 7.27291598e+01 | -4.45740088e+00 3.27382000e+01 7.27291598e+01 11 -8.71888212e+00 -2.92176757e+01 7.67427963e+01 | -8.71888212e+00 -2.92176757e+01 7.67427963e+01 12 -2.96823998e+01 1.03952534e+01 -7.03718238e+01 | -2.96823998e+01 1.03952534e+01 -7.03718238e+01 13 4.28586828e+01 -1.39157777e+01 -7.91001324e+01 | 4.28586828e+01 -1.39157777e+01 -7.91001324e+01 14 -4.45740088e+00 3.27382000e+01 7.27291598e+01 | -4.45740088e+00 3.27382000e+01 7.27291598e+01 15 -8.71888212e+00 -2.92176757e+01 7.67427963e+01 | -8.71888212e+00 -2.92176757e+01 7.67427963e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-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)) = 564.5024511092731 2^p V(r_1,...,r_N) = 564.5024511092727 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 4.06374572e+01 -1.27619750e+02 -9.13696661e+01 | 4.06374572e+01 -1.27619750e+02 -9.13696661e+01 1 -2.10148549e+01 8.48630377e+01 -1.18233742e+01 | -2.10148549e+01 8.48630377e+01 -1.18233742e+01 2 -8.66521184e+01 -1.19230558e+02 3.63778668e+01 | -8.66521184e+01 -1.19230558e+02 3.63778668e+01 3 6.70295161e+01 1.61987270e+02 6.68151735e+01 | 6.70295161e+01 1.61987270e+02 6.68151735e+01 4 4.06374572e+01 -1.27619750e+02 -9.13696661e+01 | 4.06374572e+01 -1.27619750e+02 -9.13696661e+01 5 -2.10148549e+01 8.48630377e+01 -1.18233742e+01 | -2.10148549e+01 8.48630377e+01 -1.18233742e+01 6 -8.66521184e+01 -1.19230558e+02 3.63778668e+01 | -8.66521184e+01 -1.19230558e+02 3.63778668e+01 7 6.70295161e+01 1.61987270e+02 6.68151735e+01 | 6.70295161e+01 1.61987270e+02 6.68151735e+01 8 4.06374572e+01 -1.27619750e+02 -9.13696661e+01 | 4.06374572e+01 -1.27619750e+02 -9.13696661e+01 9 -2.10148549e+01 8.48630377e+01 -1.18233742e+01 | -2.10148549e+01 8.48630377e+01 -1.18233742e+01 10 -8.66521184e+01 -1.19230558e+02 3.63778668e+01 | -8.66521184e+01 -1.19230558e+02 3.63778668e+01 11 6.70295161e+01 1.61987270e+02 6.68151735e+01 | 6.70295161e+01 1.61987270e+02 6.68151735e+01 12 4.06374572e+01 -1.27619750e+02 -9.13696661e+01 | 4.06374572e+01 -1.27619750e+02 -9.13696661e+01 13 -2.10148549e+01 8.48630377e+01 -1.18233742e+01 | -2.10148549e+01 8.48630377e+01 -1.18233742e+01 14 -8.66521184e+01 -1.19230558e+02 3.63778668e+01 | -8.66521184e+01 -1.19230558e+02 3.63778668e+01 15 6.70295161e+01 1.61987270e+02 6.68151735e+01 | 6.70295161e+01 1.61987270e+02 6.68151735e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFF (Configuration in file "config-Zr-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)) = 80.57161293554448 2^p V(r_1,...,r_N) = 80.57161293554448 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 1.45812720e+01 -5.11513585e+01 -3.95090359e+01 | 1.45812720e+01 -5.11513585e+01 -3.95090359e+01 1 -2.06528915e+01 4.21279904e+01 -4.71945736e+01 | -2.06528915e+01 4.21279904e+01 -4.71945736e+01 2 7.69469225e+00 -3.54118911e+01 4.01123216e+01 | 7.69469225e+00 -3.54118911e+01 4.01123216e+01 3 -1.62307277e+00 4.44352593e+01 4.65912880e+01 | -1.62307277e+00 4.44352593e+01 4.65912880e+01 4 1.45812720e+01 -5.11513585e+01 -3.95090359e+01 | 1.45812720e+01 -5.11513585e+01 -3.95090359e+01 5 -2.06528915e+01 4.21279904e+01 -4.71945736e+01 | -2.06528915e+01 4.21279904e+01 -4.71945736e+01 6 7.69469225e+00 -3.54118911e+01 4.01123216e+01 | 7.69469225e+00 -3.54118911e+01 4.01123216e+01 7 -1.62307277e+00 4.44352593e+01 4.65912880e+01 | -1.62307277e+00 4.44352593e+01 4.65912880e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTT (Configuration in file "config-Zr-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)) = 430.8916714976218 2^p V(r_1,...,r_N) = 430.8916714976221 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 -7.54884676e+01 3.32353522e+01 6.40107942e+01 | -7.54884676e+01 3.32353522e+01 6.40107942e+01 1 7.54358581e+01 -1.32510625e+01 3.48470841e+01 | 7.54358581e+01 -1.32510625e+01 3.48470841e+01 2 1.13635451e+02 5.40146600e+01 -6.30314939e+01 | 1.13635451e+02 5.40146600e+01 -6.30314939e+01 3 -1.13582842e+02 -7.39989497e+01 -3.58263844e+01 | -1.13582842e+02 -7.39989497e+01 -3.58263844e+01 4 -7.54884676e+01 3.32353522e+01 6.40107942e+01 | -7.54884676e+01 3.32353522e+01 6.40107942e+01 5 7.54358581e+01 -1.32510625e+01 3.48470841e+01 | 7.54358581e+01 -1.32510625e+01 3.48470841e+01 6 1.13635451e+02 5.40146600e+01 -6.30314939e+01 | 1.13635451e+02 5.40146600e+01 -6.30314939e+01 7 -1.13582842e+02 -7.39989497e+01 -3.58263844e+01 | -1.13582842e+02 -7.39989497e+01 -3.58263844e+01 8 -7.54884676e+01 3.32353522e+01 6.40107942e+01 | -7.54884676e+01 3.32353522e+01 6.40107942e+01 9 7.54358581e+01 -1.32510625e+01 3.48470841e+01 | 7.54358581e+01 -1.32510625e+01 3.48470841e+01 10 1.13635451e+02 5.40146600e+01 -6.30314939e+01 | 1.13635451e+02 5.40146600e+01 -6.30314939e+01 11 -1.13582842e+02 -7.39989497e+01 -3.58263844e+01 | -1.13582842e+02 -7.39989497e+01 -3.58263844e+01 12 -7.54884676e+01 3.32353522e+01 6.40107942e+01 | -7.54884676e+01 3.32353522e+01 6.40107942e+01 13 7.54358581e+01 -1.32510625e+01 3.48470841e+01 | 7.54358581e+01 -1.32510625e+01 3.48470841e+01 14 1.13635451e+02 5.40146600e+01 -6.30314939e+01 | 1.13635451e+02 5.40146600e+01 -6.30314939e+01 15 -1.13582842e+02 -7.39989497e+01 -3.58263844e+01 | -1.13582842e+02 -7.39989497e+01 -3.58263844e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTF (Configuration in file "config-Zr-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)) = 78.40159084466488 2^p V(r_1,...,r_N) = 78.40159084466488 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 -3.33065303e+01 7.43603017e+00 -5.40511071e+01 | -3.33065303e+01 7.43603017e+00 -5.40511071e+01 1 5.31404995e+01 -9.99139016e+00 -3.16213419e+01 | 5.31404995e+01 -9.99139016e+00 -3.16213419e+01 2 3.48108998e+01 1.17475903e+01 4.74381965e+01 | 3.48108998e+01 1.17475903e+01 4.74381965e+01 3 -5.46448690e+01 -9.19223029e+00 3.82342525e+01 | -5.46448690e+01 -9.19223029e+00 3.82342525e+01 4 -3.33065303e+01 7.43603017e+00 -5.40511071e+01 | -3.33065303e+01 7.43603017e+00 -5.40511071e+01 5 5.31404995e+01 -9.99139016e+00 -3.16213419e+01 | 5.31404995e+01 -9.99139016e+00 -3.16213419e+01 6 3.48108998e+01 1.17475903e+01 4.74381965e+01 | 3.48108998e+01 1.17475903e+01 4.74381965e+01 7 -5.46448690e+01 -9.19223029e+00 3.82342525e+01 | -5.46448690e+01 -9.19223029e+00 3.82342525e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FFT (Configuration in file "config-Zr-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)) = 105.21123623975808 2^p V(r_1,...,r_N) = 105.21123623975808 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 -4.05374705e+01 -6.05286038e+01 -2.84574967e+01 | -4.05374705e+01 -6.05286038e+01 -2.84574967e+01 1 3.42673122e+01 4.91059960e+01 -9.44553971e+00 | 3.42673122e+01 4.91059960e+01 -9.44553971e+00 2 7.16310931e+01 -4.51213796e+01 1.69862404e+01 | 7.16310931e+01 -4.51213796e+01 1.69862404e+01 3 -6.53609349e+01 5.65439874e+01 2.09167960e+01 | -6.53609349e+01 5.65439874e+01 2.09167960e+01 4 -4.05374705e+01 -6.05286038e+01 -2.84574967e+01 | -4.05374705e+01 -6.05286038e+01 -2.84574967e+01 5 3.42673122e+01 4.91059960e+01 -9.44553971e+00 | 3.42673122e+01 4.91059960e+01 -9.44553971e+00 6 7.16310931e+01 -4.51213796e+01 1.69862404e+01 | 7.16310931e+01 -4.51213796e+01 1.69862404e+01 7 -6.53609349e+01 5.65439874e+01 2.09167960e+01 | -6.53609349e+01 5.65439874e+01 2.09167960e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TTT (Configuration in file "config-CuZr-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)) = 1857.0662080399547 2^p V(r_1,...,r_N) = 1857.0662080399127 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 -9.13280602e+01 -3.18653312e+01 -2.28614302e+01 | -9.13280602e+01 -3.18653312e+01 -2.28614302e+01 1 1.21997467e+02 2.83383773e+01 -4.54503056e+01 | 1.21997467e+02 2.83383773e+01 -4.54503056e+01 2 5.92890708e+01 2.61358218e+01 2.31550498e+01 | 5.92890708e+01 2.61358218e+01 2.31550498e+01 3 -8.99584772e+01 -2.26088679e+01 4.51566860e+01 | -8.99584772e+01 -2.26088679e+01 4.51566860e+01 4 -9.13280602e+01 -3.18653312e+01 -2.28614302e+01 | -9.13280602e+01 -3.18653312e+01 -2.28614302e+01 5 1.21997467e+02 2.83383773e+01 -4.54503056e+01 | 1.21997467e+02 2.83383773e+01 -4.54503056e+01 6 5.92890708e+01 2.61358218e+01 2.31550498e+01 | 5.92890708e+01 2.61358218e+01 2.31550498e+01 7 -8.99584772e+01 -2.26088679e+01 4.51566860e+01 | -8.99584772e+01 -2.26088679e+01 4.51566860e+01 8 -9.13280602e+01 -3.18653312e+01 -2.28614302e+01 | -9.13280602e+01 -3.18653312e+01 -2.28614302e+01 9 1.21997467e+02 2.83383773e+01 -4.54503056e+01 | 1.21997467e+02 2.83383773e+01 -4.54503056e+01 10 5.92890708e+01 2.61358218e+01 2.31550498e+01 | 5.92890708e+01 2.61358218e+01 2.31550498e+01 11 -8.99584772e+01 -2.26088679e+01 4.51566860e+01 | -8.99584772e+01 -2.26088679e+01 4.51566860e+01 12 -9.13280602e+01 -3.18653312e+01 -2.28614302e+01 | -9.13280602e+01 -3.18653312e+01 -2.28614302e+01 13 1.21997467e+02 2.83383773e+01 -4.54503056e+01 | 1.21997467e+02 2.83383773e+01 -4.54503056e+01 14 5.92890708e+01 2.61358218e+01 2.31550498e+01 | 5.92890708e+01 2.61358218e+01 2.31550498e+01 15 -8.99584772e+01 -2.26088679e+01 4.51566860e+01 | -8.99584772e+01 -2.26088679e+01 4.51566860e+01 16 -9.13280602e+01 -3.18653312e+01 -2.28614302e+01 | -9.13280602e+01 -3.18653312e+01 -2.28614302e+01 17 1.21997467e+02 2.83383773e+01 -4.54503056e+01 | 1.21997467e+02 2.83383773e+01 -4.54503056e+01 18 5.92890708e+01 2.61358218e+01 2.31550498e+01 | 5.92890708e+01 2.61358218e+01 2.31550498e+01 19 -8.99584772e+01 -2.26088679e+01 4.51566860e+01 | -8.99584772e+01 -2.26088679e+01 4.51566860e+01 20 -9.13280602e+01 -3.18653312e+01 -2.28614302e+01 | -9.13280602e+01 -3.18653312e+01 -2.28614302e+01 21 1.21997467e+02 2.83383773e+01 -4.54503056e+01 | 1.21997467e+02 2.83383773e+01 -4.54503056e+01 22 5.92890708e+01 2.61358218e+01 2.31550498e+01 | 5.92890708e+01 2.61358218e+01 2.31550498e+01 23 -8.99584772e+01 -2.26088679e+01 4.51566860e+01 | -8.99584772e+01 -2.26088679e+01 4.51566860e+01 24 -9.13280602e+01 -3.18653312e+01 -2.28614302e+01 | -9.13280602e+01 -3.18653312e+01 -2.28614302e+01 25 1.21997467e+02 2.83383773e+01 -4.54503056e+01 | 1.21997467e+02 2.83383773e+01 -4.54503056e+01 26 5.92890708e+01 2.61358218e+01 2.31550498e+01 | 5.92890708e+01 2.61358218e+01 2.31550498e+01 27 -8.99584772e+01 -2.26088679e+01 4.51566860e+01 | -8.99584772e+01 -2.26088679e+01 4.51566860e+01 28 -9.13280602e+01 -3.18653312e+01 -2.28614302e+01 | -9.13280602e+01 -3.18653312e+01 -2.28614302e+01 29 1.21997467e+02 2.83383773e+01 -4.54503056e+01 | 1.21997467e+02 2.83383773e+01 -4.54503056e+01 30 5.92890708e+01 2.61358218e+01 2.31550498e+01 | 5.92890708e+01 2.61358218e+01 2.31550498e+01 31 -8.99584772e+01 -2.26088679e+01 4.51566860e+01 | -8.99584772e+01 -2.26088679e+01 4.51566860e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TTF (Configuration in file "config-CuZr-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)) = 141.05406242827743 2^p V(r_1,...,r_N) = 141.0540624282771 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 1.87619908e+01 1.35848039e+01 -4.59301164e+01 | 1.87619908e+01 1.35848039e+01 -4.59301164e+01 1 -5.14179573e+01 -5.49543221e+00 -6.88928647e+01 | -5.14179573e+01 -5.49543221e+00 -6.88928647e+01 2 -1.80043032e+01 -6.84334502e+00 4.25495879e+01 | -1.80043032e+01 -6.84334502e+00 4.25495879e+01 3 5.06602697e+01 -1.24602663e+00 7.22733932e+01 | 5.06602697e+01 -1.24602663e+00 7.22733932e+01 4 1.87619908e+01 1.35848039e+01 -4.59301164e+01 | 1.87619908e+01 1.35848039e+01 -4.59301164e+01 5 -5.14179573e+01 -5.49543221e+00 -6.88928647e+01 | -5.14179573e+01 -5.49543221e+00 -6.88928647e+01 6 -1.80043032e+01 -6.84334502e+00 4.25495879e+01 | -1.80043032e+01 -6.84334502e+00 4.25495879e+01 7 5.06602697e+01 -1.24602663e+00 7.22733932e+01 | 5.06602697e+01 -1.24602663e+00 7.22733932e+01 8 1.87619908e+01 1.35848039e+01 -4.59301164e+01 | 1.87619908e+01 1.35848039e+01 -4.59301164e+01 9 -5.14179573e+01 -5.49543221e+00 -6.88928647e+01 | -5.14179573e+01 -5.49543221e+00 -6.88928647e+01 10 -1.80043032e+01 -6.84334502e+00 4.25495879e+01 | -1.80043032e+01 -6.84334502e+00 4.25495879e+01 11 5.06602697e+01 -1.24602663e+00 7.22733932e+01 | 5.06602697e+01 -1.24602663e+00 7.22733932e+01 12 1.87619908e+01 1.35848039e+01 -4.59301164e+01 | 1.87619908e+01 1.35848039e+01 -4.59301164e+01 13 -5.14179573e+01 -5.49543221e+00 -6.88928647e+01 | -5.14179573e+01 -5.49543221e+00 -6.88928647e+01 14 -1.80043032e+01 -6.84334502e+00 4.25495879e+01 | -1.80043032e+01 -6.84334502e+00 4.25495879e+01 15 5.06602697e+01 -1.24602663e+00 7.22733932e+01 | 5.06602697e+01 -1.24602663e+00 7.22733932e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TFT (Configuration in file "config-CuZr-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)) = 188.6028098312957 2^p V(r_1,...,r_N) = 188.60280983129542 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 1.43391731e+01 -4.30357944e+01 -3.13209343e+01 | 1.43391731e+01 -4.30357944e+01 -3.13209343e+01 1 2.52967113e+01 5.24440459e+01 -2.06430322e+01 | 2.52967113e+01 5.24440459e+01 -2.06430322e+01 2 1.18620322e+00 -6.93510698e+01 3.34955505e+01 | 1.18620322e+00 -6.93510698e+01 3.34955505e+01 3 -4.08220876e+01 5.99428184e+01 1.84684159e+01 | -4.08220876e+01 5.99428184e+01 1.84684159e+01 4 1.43391731e+01 -4.30357944e+01 -3.13209343e+01 | 1.43391731e+01 -4.30357944e+01 -3.13209343e+01 5 2.52967113e+01 5.24440459e+01 -2.06430322e+01 | 2.52967113e+01 5.24440459e+01 -2.06430322e+01 6 1.18620322e+00 -6.93510698e+01 3.34955505e+01 | 1.18620322e+00 -6.93510698e+01 3.34955505e+01 7 -4.08220876e+01 5.99428184e+01 1.84684159e+01 | -4.08220876e+01 5.99428184e+01 1.84684159e+01 8 1.43391731e+01 -4.30357944e+01 -3.13209343e+01 | 1.43391731e+01 -4.30357944e+01 -3.13209343e+01 9 2.52967113e+01 5.24440459e+01 -2.06430322e+01 | 2.52967113e+01 5.24440459e+01 -2.06430322e+01 10 1.18620322e+00 -6.93510698e+01 3.34955505e+01 | 1.18620322e+00 -6.93510698e+01 3.34955505e+01 11 -4.08220876e+01 5.99428184e+01 1.84684159e+01 | -4.08220876e+01 5.99428184e+01 1.84684159e+01 12 1.43391731e+01 -4.30357944e+01 -3.13209343e+01 | 1.43391731e+01 -4.30357944e+01 -3.13209343e+01 13 2.52967113e+01 5.24440459e+01 -2.06430322e+01 | 2.52967113e+01 5.24440459e+01 -2.06430322e+01 14 1.18620322e+00 -6.93510698e+01 3.34955505e+01 | 1.18620322e+00 -6.93510698e+01 3.34955505e+01 15 -4.08220876e+01 5.99428184e+01 1.84684159e+01 | -4.08220876e+01 5.99428184e+01 1.84684159e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = TFF (Configuration in file "config-CuZr-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)) = 54.661184862101635 2^p V(r_1,...,r_N) = 54.661184862101635 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 -2.32374321e+01 -5.09819258e+01 -2.66510478e+01 | -2.32374321e+01 -5.09819258e+01 -2.66510478e+01 1 4.10781875e+01 3.82412262e+01 -4.17046959e+01 | 4.10781875e+01 3.82412262e+01 -4.17046959e+01 2 1.41412342e+01 -2.69439428e+01 1.51942090e+01 | 1.41412342e+01 -2.69439428e+01 1.51942090e+01 3 -3.19819897e+01 3.96846424e+01 5.31615348e+01 | -3.19819897e+01 3.96846424e+01 5.31615348e+01 4 -2.32374321e+01 -5.09819258e+01 -2.66510478e+01 | -2.32374321e+01 -5.09819258e+01 -2.66510478e+01 5 4.10781875e+01 3.82412262e+01 -4.17046959e+01 | 4.10781875e+01 3.82412262e+01 -4.17046959e+01 6 1.41412342e+01 -2.69439428e+01 1.51942090e+01 | 1.41412342e+01 -2.69439428e+01 1.51942090e+01 7 -3.19819897e+01 3.96846424e+01 5.31615348e+01 | -3.19819897e+01 3.96846424e+01 5.31615348e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FTT (Configuration in file "config-CuZr-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)) = 129.48520339359334 2^p V(r_1,...,r_N) = 129.48520339359322 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 -4.89844631e+01 -2.95254406e+01 -3.47238812e+01 | -4.89844631e+01 -2.95254406e+01 -3.47238812e+01 1 5.34411927e+01 3.12487054e+00 -4.86919871e+00 | 5.34411927e+01 3.12487054e+00 -4.86919871e+00 2 3.76800926e+01 1.66399194e+00 9.75466420e+00 | 3.76800926e+01 1.66399194e+00 9.75466420e+00 3 -4.21368222e+01 2.47365781e+01 2.98384157e+01 | -4.21368222e+01 2.47365781e+01 2.98384157e+01 4 -4.89844631e+01 -2.95254406e+01 -3.47238812e+01 | -4.89844631e+01 -2.95254406e+01 -3.47238812e+01 5 5.34411927e+01 3.12487054e+00 -4.86919871e+00 | 5.34411927e+01 3.12487054e+00 -4.86919871e+00 6 3.76800926e+01 1.66399194e+00 9.75466420e+00 | 3.76800926e+01 1.66399194e+00 9.75466420e+00 7 -4.21368222e+01 2.47365781e+01 2.98384157e+01 | -4.21368222e+01 2.47365781e+01 2.98384157e+01 8 -4.89844631e+01 -2.95254406e+01 -3.47238812e+01 | -4.89844631e+01 -2.95254406e+01 -3.47238812e+01 9 5.34411927e+01 3.12487054e+00 -4.86919871e+00 | 5.34411927e+01 3.12487054e+00 -4.86919871e+00 10 3.76800926e+01 1.66399194e+00 9.75466420e+00 | 3.76800926e+01 1.66399194e+00 9.75466420e+00 11 -4.21368222e+01 2.47365781e+01 2.98384157e+01 | -4.21368222e+01 2.47365781e+01 2.98384157e+01 12 -4.89844631e+01 -2.95254406e+01 -3.47238812e+01 | -4.89844631e+01 -2.95254406e+01 -3.47238812e+01 13 5.34411927e+01 3.12487054e+00 -4.86919871e+00 | 5.34411927e+01 3.12487054e+00 -4.86919871e+00 14 3.76800926e+01 1.66399194e+00 9.75466420e+00 | 3.76800926e+01 1.66399194e+00 9.75466420e+00 15 -4.21368222e+01 2.47365781e+01 2.98384157e+01 | -4.21368222e+01 2.47365781e+01 2.98384157e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FTF (Configuration in file "config-CuZr-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)) = 49.133474844558116 2^p V(r_1,...,r_N) = 49.13347484455814 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 -4.05791560e+01 -6.75714139e+00 -3.37634925e+01 | -4.05791560e+01 -6.75714139e+00 -3.37634925e+01 1 3.26181047e+01 2.08491485e+01 -4.50309557e+01 | 3.26181047e+01 2.08491485e+01 -4.50309557e+01 2 5.00900363e+01 -3.90966727e+01 4.35600823e+01 | 5.00900363e+01 -3.90966727e+01 4.35600823e+01 3 -4.21289850e+01 2.50046656e+01 3.52343659e+01 | -4.21289850e+01 2.50046656e+01 3.52343659e+01 4 -4.05791560e+01 -6.75714139e+00 -3.37634925e+01 | -4.05791560e+01 -6.75714139e+00 -3.37634925e+01 5 3.26181047e+01 2.08491485e+01 -4.50309557e+01 | 3.26181047e+01 2.08491485e+01 -4.50309557e+01 6 5.00900363e+01 -3.90966727e+01 4.35600823e+01 | 5.00900363e+01 -3.90966727e+01 4.35600823e+01 7 -4.21289850e+01 2.50046656e+01 3.52343659e+01 | -4.21289850e+01 2.50046656e+01 3.52343659e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Zr, PBC = FFT (Configuration in file "config-CuZr-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)) = 21.43070216769124 2^p V(r_1,...,r_N) = 21.43070216769123 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 -3.57441682e+01 -3.04300779e+01 -1.08454814e+01 | -3.57441682e+01 -3.04300779e+01 -1.08454814e+01 1 2.75125783e+01 1.82327867e+01 -7.70143048e+00 | 2.75125783e+01 1.82327867e+01 -7.70143048e+00 2 3.39455929e+01 -2.29541528e+01 1.68691375e+01 | 3.39455929e+01 -2.29541528e+01 1.68691375e+01 3 -2.57140030e+01 3.51514440e+01 1.67777446e+00 | -2.57140030e+01 3.51514440e+01 1.67777446e+00 4 -3.57441682e+01 -3.04300779e+01 -1.08454814e+01 | -3.57441682e+01 -3.04300779e+01 -1.08454814e+01 5 2.75125783e+01 1.82327867e+01 -7.70143048e+00 | 2.75125783e+01 1.82327867e+01 -7.70143048e+00 6 3.39455929e+01 -2.29541528e+01 1.68691375e+01 | 3.39455929e+01 -2.29541528e+01 1.68691375e+01 7 -2.57140030e+01 3.51514440e+01 1.67777446e+00 | -2.57140030e+01 3.51514440e+01 1.67777446e+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.