Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:21:46) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_001 Supported species : Al Mg Zn random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 272.2525111571733 2^p V(r_1,...,r_N) = 272.25251115717316 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 2.44140591e+01 -2.77919956e+01 -1.04016926e+01 | 2.44140591e+01 -2.77919956e+01 -1.04016926e+01 1 -4.28995177e+01 1.95160658e+01 -1.85132782e+01 | -4.28995177e+01 1.95160658e+01 -1.85132782e+01 2 -3.63098301e+00 -1.60295878e+00 -5.16258197e-01 | -3.63098301e+00 -1.60295878e+00 -5.16258197e-01 3 2.21164417e+01 9.87888852e+00 2.94312290e+01 | 2.21164417e+01 9.87888852e+00 2.94312290e+01 4 2.44140591e+01 -2.77919956e+01 -1.04016926e+01 | 2.44140591e+01 -2.77919956e+01 -1.04016926e+01 5 -4.28995177e+01 1.95160658e+01 -1.85132782e+01 | -4.28995177e+01 1.95160658e+01 -1.85132782e+01 6 -3.63098301e+00 -1.60295878e+00 -5.16258197e-01 | -3.63098301e+00 -1.60295878e+00 -5.16258197e-01 7 2.21164417e+01 9.87888852e+00 2.94312290e+01 | 2.21164417e+01 9.87888852e+00 2.94312290e+01 8 2.44140591e+01 -2.77919956e+01 -1.04016926e+01 | 2.44140591e+01 -2.77919956e+01 -1.04016926e+01 9 -4.28995177e+01 1.95160658e+01 -1.85132782e+01 | -4.28995177e+01 1.95160658e+01 -1.85132782e+01 10 -3.63098301e+00 -1.60295878e+00 -5.16258197e-01 | -3.63098301e+00 -1.60295878e+00 -5.16258197e-01 11 2.21164417e+01 9.87888852e+00 2.94312290e+01 | 2.21164417e+01 9.87888852e+00 2.94312290e+01 12 2.44140591e+01 -2.77919956e+01 -1.04016926e+01 | 2.44140591e+01 -2.77919956e+01 -1.04016926e+01 13 -4.28995177e+01 1.95160658e+01 -1.85132782e+01 | -4.28995177e+01 1.95160658e+01 -1.85132782e+01 14 -3.63098301e+00 -1.60295878e+00 -5.16258197e-01 | -3.63098301e+00 -1.60295878e+00 -5.16258197e-01 15 2.21164417e+01 9.87888852e+00 2.94312290e+01 | 2.21164417e+01 9.87888852e+00 2.94312290e+01 16 2.44140591e+01 -2.77919956e+01 -1.04016926e+01 | 2.44140591e+01 -2.77919956e+01 -1.04016926e+01 17 -4.28995177e+01 1.95160658e+01 -1.85132782e+01 | -4.28995177e+01 1.95160658e+01 -1.85132782e+01 18 -3.63098301e+00 -1.60295878e+00 -5.16258197e-01 | -3.63098301e+00 -1.60295878e+00 -5.16258197e-01 19 2.21164417e+01 9.87888852e+00 2.94312290e+01 | 2.21164417e+01 9.87888852e+00 2.94312290e+01 20 2.44140591e+01 -2.77919956e+01 -1.04016926e+01 | 2.44140591e+01 -2.77919956e+01 -1.04016926e+01 21 -4.28995177e+01 1.95160658e+01 -1.85132782e+01 | -4.28995177e+01 1.95160658e+01 -1.85132782e+01 22 -3.63098301e+00 -1.60295878e+00 -5.16258197e-01 | -3.63098301e+00 -1.60295878e+00 -5.16258197e-01 23 2.21164417e+01 9.87888852e+00 2.94312290e+01 | 2.21164417e+01 9.87888852e+00 2.94312290e+01 24 2.44140591e+01 -2.77919956e+01 -1.04016926e+01 | 2.44140591e+01 -2.77919956e+01 -1.04016926e+01 25 -4.28995177e+01 1.95160658e+01 -1.85132782e+01 | -4.28995177e+01 1.95160658e+01 -1.85132782e+01 26 -3.63098301e+00 -1.60295878e+00 -5.16258197e-01 | -3.63098301e+00 -1.60295878e+00 -5.16258197e-01 27 2.21164417e+01 9.87888852e+00 2.94312290e+01 | 2.21164417e+01 9.87888852e+00 2.94312290e+01 28 2.44140591e+01 -2.77919956e+01 -1.04016926e+01 | 2.44140591e+01 -2.77919956e+01 -1.04016926e+01 29 -4.28995177e+01 1.95160658e+01 -1.85132782e+01 | -4.28995177e+01 1.95160658e+01 -1.85132782e+01 30 -3.63098301e+00 -1.60295878e+00 -5.16258197e-01 | -3.63098301e+00 -1.60295878e+00 -5.16258197e-01 31 2.21164417e+01 9.87888852e+00 2.94312290e+01 | 2.21164417e+01 9.87888852e+00 2.94312290e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 149.50308654949015 2^p V(r_1,...,r_N) = 149.50308654949018 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 3.83821828e+01 4.45622530e+01 -3.55083420e+01 | 3.83821828e+01 4.45622530e+01 -3.55083420e+01 1 -5.11506061e+01 -2.90199906e+01 -3.88247211e+01 | -5.11506061e+01 -2.90199906e+01 -3.88247211e+01 2 -2.44028155e+01 -1.43268972e+01 2.77598746e+01 | -2.44028155e+01 -1.43268972e+01 2.77598746e+01 3 3.71712388e+01 -1.21536524e+00 4.65731885e+01 | 3.71712388e+01 -1.21536524e+00 4.65731885e+01 4 3.83821828e+01 4.45622530e+01 -3.55083420e+01 | 3.83821828e+01 4.45622530e+01 -3.55083420e+01 5 -5.11506061e+01 -2.90199906e+01 -3.88247211e+01 | -5.11506061e+01 -2.90199906e+01 -3.88247211e+01 6 -2.44028155e+01 -1.43268972e+01 2.77598746e+01 | -2.44028155e+01 -1.43268972e+01 2.77598746e+01 7 3.71712388e+01 -1.21536524e+00 4.65731885e+01 | 3.71712388e+01 -1.21536524e+00 4.65731885e+01 8 3.83821828e+01 4.45622530e+01 -3.55083420e+01 | 3.83821828e+01 4.45622530e+01 -3.55083420e+01 9 -5.11506061e+01 -2.90199906e+01 -3.88247211e+01 | -5.11506061e+01 -2.90199906e+01 -3.88247211e+01 10 -2.44028155e+01 -1.43268972e+01 2.77598746e+01 | -2.44028155e+01 -1.43268972e+01 2.77598746e+01 11 3.71712388e+01 -1.21536524e+00 4.65731885e+01 | 3.71712388e+01 -1.21536524e+00 4.65731885e+01 12 3.83821828e+01 4.45622530e+01 -3.55083420e+01 | 3.83821828e+01 4.45622530e+01 -3.55083420e+01 13 -5.11506061e+01 -2.90199906e+01 -3.88247211e+01 | -5.11506061e+01 -2.90199906e+01 -3.88247211e+01 14 -2.44028155e+01 -1.43268972e+01 2.77598746e+01 | -2.44028155e+01 -1.43268972e+01 2.77598746e+01 15 3.71712388e+01 -1.21536524e+00 4.65731885e+01 | 3.71712388e+01 -1.21536524e+00 4.65731885e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 124.69951427490345 2^p V(r_1,...,r_N) = 124.69951427490349 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 2.18730206e+01 -3.55310385e+01 -2.20063758e+01 | 2.18730206e+01 -3.55310385e+01 -2.20063758e+01 1 -2.78530591e+01 3.20307723e+01 -5.65766676e+00 | -2.78530591e+01 3.20307723e+01 -5.65766676e+00 2 -2.82971758e+01 -3.95863811e+01 1.19143092e+01 | -2.82971758e+01 -3.95863811e+01 1.19143092e+01 3 3.42772143e+01 4.30866474e+01 1.57497333e+01 | 3.42772143e+01 4.30866474e+01 1.57497333e+01 4 2.18730206e+01 -3.55310385e+01 -2.20063758e+01 | 2.18730206e+01 -3.55310385e+01 -2.20063758e+01 5 -2.78530591e+01 3.20307723e+01 -5.65766676e+00 | -2.78530591e+01 3.20307723e+01 -5.65766676e+00 6 -2.82971758e+01 -3.95863811e+01 1.19143092e+01 | -2.82971758e+01 -3.95863811e+01 1.19143092e+01 7 3.42772143e+01 4.30866474e+01 1.57497333e+01 | 3.42772143e+01 4.30866474e+01 1.57497333e+01 8 2.18730206e+01 -3.55310385e+01 -2.20063758e+01 | 2.18730206e+01 -3.55310385e+01 -2.20063758e+01 9 -2.78530591e+01 3.20307723e+01 -5.65766676e+00 | -2.78530591e+01 3.20307723e+01 -5.65766676e+00 10 -2.82971758e+01 -3.95863811e+01 1.19143092e+01 | -2.82971758e+01 -3.95863811e+01 1.19143092e+01 11 3.42772143e+01 4.30866474e+01 1.57497333e+01 | 3.42772143e+01 4.30866474e+01 1.57497333e+01 12 2.18730206e+01 -3.55310385e+01 -2.20063758e+01 | 2.18730206e+01 -3.55310385e+01 -2.20063758e+01 13 -2.78530591e+01 3.20307723e+01 -5.65766676e+00 | -2.78530591e+01 3.20307723e+01 -5.65766676e+00 14 -2.82971758e+01 -3.95863811e+01 1.19143092e+01 | -2.82971758e+01 -3.95863811e+01 1.19143092e+01 15 3.42772143e+01 4.30866474e+01 1.57497333e+01 | 3.42772143e+01 4.30866474e+01 1.57497333e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 44.713660620377766 2^p V(r_1,...,r_N) = 44.71366062037777 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 1.98402750e+01 -3.80613497e+01 -2.71559244e+01 | 1.98402750e+01 -3.80613497e+01 -2.71559244e+01 1 -2.47475109e+01 3.36294552e+01 -2.47567287e+01 | -2.47475109e+01 3.36294552e+01 -2.47567287e+01 2 -2.07410935e+01 -2.95031456e+01 2.71464983e+01 | -2.07410935e+01 -2.95031456e+01 2.71464983e+01 3 2.56483293e+01 3.39350401e+01 2.47661548e+01 | 2.56483293e+01 3.39350401e+01 2.47661548e+01 4 1.98402750e+01 -3.80613497e+01 -2.71559244e+01 | 1.98402750e+01 -3.80613497e+01 -2.71559244e+01 5 -2.47475109e+01 3.36294552e+01 -2.47567287e+01 | -2.47475109e+01 3.36294552e+01 -2.47567287e+01 6 -2.07410935e+01 -2.95031456e+01 2.71464983e+01 | -2.07410935e+01 -2.95031456e+01 2.71464983e+01 7 2.56483293e+01 3.39350401e+01 2.47661548e+01 | 2.56483293e+01 3.39350401e+01 2.47661548e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 125.80701583724128 2^p V(r_1,...,r_N) = 125.80701583724121 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 -2.76487031e+01 -7.55644375e-01 -9.03218375e+00 | -2.76487031e+01 -7.55644375e-01 -9.03218375e+00 1 2.80793277e+01 -2.98864482e+01 2.03540210e+01 | 2.80793277e+01 -2.98864482e+01 2.03540210e+01 2 3.04358609e+01 3.36492256e+01 -3.10976225e+01 | 3.04358609e+01 3.36492256e+01 -3.10976225e+01 3 -3.08664854e+01 -3.00713300e+00 1.97757852e+01 | -3.08664854e+01 -3.00713300e+00 1.97757852e+01 4 -2.76487031e+01 -7.55644375e-01 -9.03218375e+00 | -2.76487031e+01 -7.55644375e-01 -9.03218375e+00 5 2.80793277e+01 -2.98864482e+01 2.03540210e+01 | 2.80793277e+01 -2.98864482e+01 2.03540210e+01 6 3.04358609e+01 3.36492256e+01 -3.10976225e+01 | 3.04358609e+01 3.36492256e+01 -3.10976225e+01 7 -3.08664854e+01 -3.00713300e+00 1.97757852e+01 | -3.08664854e+01 -3.00713300e+00 1.97757852e+01 8 -2.76487031e+01 -7.55644375e-01 -9.03218375e+00 | -2.76487031e+01 -7.55644375e-01 -9.03218375e+00 9 2.80793277e+01 -2.98864482e+01 2.03540210e+01 | 2.80793277e+01 -2.98864482e+01 2.03540210e+01 10 3.04358609e+01 3.36492256e+01 -3.10976225e+01 | 3.04358609e+01 3.36492256e+01 -3.10976225e+01 11 -3.08664854e+01 -3.00713300e+00 1.97757852e+01 | -3.08664854e+01 -3.00713300e+00 1.97757852e+01 12 -2.76487031e+01 -7.55644375e-01 -9.03218375e+00 | -2.76487031e+01 -7.55644375e-01 -9.03218375e+00 13 2.80793277e+01 -2.98864482e+01 2.03540210e+01 | 2.80793277e+01 -2.98864482e+01 2.03540210e+01 14 3.04358609e+01 3.36492256e+01 -3.10976225e+01 | 3.04358609e+01 3.36492256e+01 -3.10976225e+01 15 -3.08664854e+01 -3.00713300e+00 1.97757852e+01 | -3.08664854e+01 -3.00713300e+00 1.97757852e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 56.42974345124115 2^p V(r_1,...,r_N) = 56.429743451241144 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 -4.55026261e+01 -2.66232149e+00 -3.75880012e+01 | -4.55026261e+01 -2.66232149e+00 -3.75880012e+01 1 2.98440553e+01 1.22090495e+01 -3.06566552e+01 | 2.98440553e+01 1.22090495e+01 -3.06566552e+01 2 4.51098597e+01 1.66010323e+00 3.99185059e+01 | 4.51098597e+01 1.66010323e+00 3.99185059e+01 3 -2.94512890e+01 -1.12068312e+01 2.83261505e+01 | -2.94512890e+01 -1.12068312e+01 2.83261505e+01 4 -4.55026261e+01 -2.66232149e+00 -3.75880012e+01 | -4.55026261e+01 -2.66232149e+00 -3.75880012e+01 5 2.98440553e+01 1.22090495e+01 -3.06566552e+01 | 2.98440553e+01 1.22090495e+01 -3.06566552e+01 6 4.51098597e+01 1.66010323e+00 3.99185059e+01 | 4.51098597e+01 1.66010323e+00 3.99185059e+01 7 -2.94512890e+01 -1.12068312e+01 2.83261505e+01 | -2.94512890e+01 -1.12068312e+01 2.83261505e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 92.13151373307149 2^p V(r_1,...,r_N) = 92.13151373307154 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 -4.35526794e+01 -3.66223470e+01 2.52769493e+01 | -4.35526794e+01 -3.66223470e+01 2.52769493e+01 1 4.36822729e+01 3.64801194e+01 -2.68330250e+01 | 4.36822729e+01 3.64801194e+01 -2.68330250e+01 2 5.98923811e+01 -4.49030116e+01 -7.26321749e+00 | 5.98923811e+01 -4.49030116e+01 -7.26321749e+00 3 -6.00219746e+01 4.50452392e+01 8.81929327e+00 | -6.00219746e+01 4.50452392e+01 8.81929327e+00 4 -4.35526794e+01 -3.66223470e+01 2.52769493e+01 | -4.35526794e+01 -3.66223470e+01 2.52769493e+01 5 4.36822729e+01 3.64801194e+01 -2.68330250e+01 | 4.36822729e+01 3.64801194e+01 -2.68330250e+01 6 5.98923811e+01 -4.49030116e+01 -7.26321749e+00 | 5.98923811e+01 -4.49030116e+01 -7.26321749e+00 7 -6.00219746e+01 4.50452392e+01 8.81929327e+00 | -6.00219746e+01 4.50452392e+01 8.81929327e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTT (Configuration in file "config-Mg-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 320.16605276090297 2^p V(r_1,...,r_N) = 320.1660527609032 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 -1.86389082e+00 -7.33092018e+00 -1.09492317e+01 | -1.86389082e+00 -7.33092018e+00 -1.09492317e+01 1 2.63749588e+00 5.09338906e+00 -8.69325098e+00 | 2.63749588e+00 5.09338906e+00 -8.69325098e+00 2 2.53789141e+00 -4.90921777e+00 9.28150627e+00 | 2.53789141e+00 -4.90921777e+00 9.28150627e+00 3 -3.31149647e+00 7.14674889e+00 1.03609764e+01 | -3.31149647e+00 7.14674889e+00 1.03609764e+01 4 -1.86389082e+00 -7.33092018e+00 -1.09492317e+01 | -1.86389082e+00 -7.33092018e+00 -1.09492317e+01 5 2.63749588e+00 5.09338906e+00 -8.69325098e+00 | 2.63749588e+00 5.09338906e+00 -8.69325098e+00 6 2.53789141e+00 -4.90921777e+00 9.28150627e+00 | 2.53789141e+00 -4.90921777e+00 9.28150627e+00 7 -3.31149647e+00 7.14674889e+00 1.03609764e+01 | -3.31149647e+00 7.14674889e+00 1.03609764e+01 8 -1.86389082e+00 -7.33092018e+00 -1.09492317e+01 | -1.86389082e+00 -7.33092018e+00 -1.09492317e+01 9 2.63749588e+00 5.09338906e+00 -8.69325098e+00 | 2.63749588e+00 5.09338906e+00 -8.69325098e+00 10 2.53789141e+00 -4.90921777e+00 9.28150627e+00 | 2.53789141e+00 -4.90921777e+00 9.28150627e+00 11 -3.31149647e+00 7.14674889e+00 1.03609764e+01 | -3.31149647e+00 7.14674889e+00 1.03609764e+01 12 -1.86389082e+00 -7.33092018e+00 -1.09492317e+01 | -1.86389082e+00 -7.33092018e+00 -1.09492317e+01 13 2.63749588e+00 5.09338906e+00 -8.69325098e+00 | 2.63749588e+00 5.09338906e+00 -8.69325098e+00 14 2.53789141e+00 -4.90921777e+00 9.28150627e+00 | 2.53789141e+00 -4.90921777e+00 9.28150627e+00 15 -3.31149647e+00 7.14674889e+00 1.03609764e+01 | -3.31149647e+00 7.14674889e+00 1.03609764e+01 16 -1.86389082e+00 -7.33092018e+00 -1.09492317e+01 | -1.86389082e+00 -7.33092018e+00 -1.09492317e+01 17 2.63749588e+00 5.09338906e+00 -8.69325098e+00 | 2.63749588e+00 5.09338906e+00 -8.69325098e+00 18 2.53789141e+00 -4.90921777e+00 9.28150627e+00 | 2.53789141e+00 -4.90921777e+00 9.28150627e+00 19 -3.31149647e+00 7.14674889e+00 1.03609764e+01 | -3.31149647e+00 7.14674889e+00 1.03609764e+01 20 -1.86389082e+00 -7.33092018e+00 -1.09492317e+01 | -1.86389082e+00 -7.33092018e+00 -1.09492317e+01 21 2.63749588e+00 5.09338906e+00 -8.69325098e+00 | 2.63749588e+00 5.09338906e+00 -8.69325098e+00 22 2.53789141e+00 -4.90921777e+00 9.28150627e+00 | 2.53789141e+00 -4.90921777e+00 9.28150627e+00 23 -3.31149647e+00 7.14674889e+00 1.03609764e+01 | -3.31149647e+00 7.14674889e+00 1.03609764e+01 24 -1.86389082e+00 -7.33092018e+00 -1.09492317e+01 | -1.86389082e+00 -7.33092018e+00 -1.09492317e+01 25 2.63749588e+00 5.09338906e+00 -8.69325098e+00 | 2.63749588e+00 5.09338906e+00 -8.69325098e+00 26 2.53789141e+00 -4.90921777e+00 9.28150627e+00 | 2.53789141e+00 -4.90921777e+00 9.28150627e+00 27 -3.31149647e+00 7.14674889e+00 1.03609764e+01 | -3.31149647e+00 7.14674889e+00 1.03609764e+01 28 -1.86389082e+00 -7.33092018e+00 -1.09492317e+01 | -1.86389082e+00 -7.33092018e+00 -1.09492317e+01 29 2.63749588e+00 5.09338906e+00 -8.69325098e+00 | 2.63749588e+00 5.09338906e+00 -8.69325098e+00 30 2.53789141e+00 -4.90921777e+00 9.28150627e+00 | 2.53789141e+00 -4.90921777e+00 9.28150627e+00 31 -3.31149647e+00 7.14674889e+00 1.03609764e+01 | -3.31149647e+00 7.14674889e+00 1.03609764e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTF (Configuration in file "config-Mg-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 125.93487051542377 2^p V(r_1,...,r_N) = 125.93487051542378 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 2.99710713e+00 -8.16397884e+00 -1.86378733e+01 | 2.99710713e+00 -8.16397884e+00 -1.86378733e+01 1 -2.15031103e+00 8.67784635e+00 -1.86082943e+01 | -2.15031103e+00 8.67784635e+00 -1.86082943e+01 2 1.02038905e-02 -6.51540811e+00 2.11316644e+01 | 1.02038905e-02 -6.51540811e+00 2.11316644e+01 3 -8.56999989e-01 6.00154059e+00 1.61145033e+01 | -8.56999989e-01 6.00154059e+00 1.61145033e+01 4 2.99710713e+00 -8.16397884e+00 -1.86378733e+01 | 2.99710713e+00 -8.16397884e+00 -1.86378733e+01 5 -2.15031103e+00 8.67784635e+00 -1.86082943e+01 | -2.15031103e+00 8.67784635e+00 -1.86082943e+01 6 1.02038905e-02 -6.51540811e+00 2.11316644e+01 | 1.02038905e-02 -6.51540811e+00 2.11316644e+01 7 -8.56999989e-01 6.00154059e+00 1.61145033e+01 | -8.56999989e-01 6.00154059e+00 1.61145033e+01 8 2.99710713e+00 -8.16397884e+00 -1.86378733e+01 | 2.99710713e+00 -8.16397884e+00 -1.86378733e+01 9 -2.15031103e+00 8.67784635e+00 -1.86082943e+01 | -2.15031103e+00 8.67784635e+00 -1.86082943e+01 10 1.02038905e-02 -6.51540811e+00 2.11316644e+01 | 1.02038905e-02 -6.51540811e+00 2.11316644e+01 11 -8.56999989e-01 6.00154059e+00 1.61145033e+01 | -8.56999989e-01 6.00154059e+00 1.61145033e+01 12 2.99710713e+00 -8.16397884e+00 -1.86378733e+01 | 2.99710713e+00 -8.16397884e+00 -1.86378733e+01 13 -2.15031103e+00 8.67784635e+00 -1.86082943e+01 | -2.15031103e+00 8.67784635e+00 -1.86082943e+01 14 1.02038905e-02 -6.51540811e+00 2.11316644e+01 | 1.02038905e-02 -6.51540811e+00 2.11316644e+01 15 -8.56999989e-01 6.00154059e+00 1.61145033e+01 | -8.56999989e-01 6.00154059e+00 1.61145033e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFT (Configuration in file "config-Mg-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 132.07989859579217 2^p V(r_1,...,r_N) = 132.07989859579217 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 -3.33905045e+00 -1.83654544e+01 -5.86102122e+00 | -3.33905045e+00 -1.83654544e+01 -5.86102122e+00 1 -1.34733423e+00 2.18702746e+01 -1.07480039e+01 | -1.34733423e+00 2.18702746e+01 -1.07480039e+01 2 3.75975704e+00 -2.14642325e+01 9.42147054e+00 | 3.75975704e+00 -2.14642325e+01 9.42147054e+00 3 9.26627640e-01 1.79594123e+01 7.18755461e+00 | 9.26627640e-01 1.79594123e+01 7.18755461e+00 4 -3.33905045e+00 -1.83654544e+01 -5.86102122e+00 | -3.33905045e+00 -1.83654544e+01 -5.86102122e+00 5 -1.34733423e+00 2.18702746e+01 -1.07480039e+01 | -1.34733423e+00 2.18702746e+01 -1.07480039e+01 6 3.75975704e+00 -2.14642325e+01 9.42147054e+00 | 3.75975704e+00 -2.14642325e+01 9.42147054e+00 7 9.26627640e-01 1.79594123e+01 7.18755461e+00 | 9.26627640e-01 1.79594123e+01 7.18755461e+00 8 -3.33905045e+00 -1.83654544e+01 -5.86102122e+00 | -3.33905045e+00 -1.83654544e+01 -5.86102122e+00 9 -1.34733423e+00 2.18702746e+01 -1.07480039e+01 | -1.34733423e+00 2.18702746e+01 -1.07480039e+01 10 3.75975704e+00 -2.14642325e+01 9.42147054e+00 | 3.75975704e+00 -2.14642325e+01 9.42147054e+00 11 9.26627640e-01 1.79594123e+01 7.18755461e+00 | 9.26627640e-01 1.79594123e+01 7.18755461e+00 12 -3.33905045e+00 -1.83654544e+01 -5.86102122e+00 | -3.33905045e+00 -1.83654544e+01 -5.86102122e+00 13 -1.34733423e+00 2.18702746e+01 -1.07480039e+01 | -1.34733423e+00 2.18702746e+01 -1.07480039e+01 14 3.75975704e+00 -2.14642325e+01 9.42147054e+00 | 3.75975704e+00 -2.14642325e+01 9.42147054e+00 15 9.26627640e-01 1.79594123e+01 7.18755461e+00 | 9.26627640e-01 1.79594123e+01 7.18755461e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFF (Configuration in file "config-Mg-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 44.111436554559795 2^p V(r_1,...,r_N) = 44.11143655455981 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 3.81675279e+00 -1.39389600e+01 -1.25131362e+01 | 3.81675279e+00 -1.39389600e+01 -1.25131362e+01 1 -4.91587875e+00 1.47870455e+01 -1.31383614e+01 | -4.91587875e+00 1.47870455e+01 -1.31383614e+01 2 -5.29204858e+00 -1.47814928e+01 1.33676251e+01 | -5.29204858e+00 -1.47814928e+01 1.33676251e+01 3 6.39117454e+00 1.39334073e+01 1.22838724e+01 | 6.39117454e+00 1.39334073e+01 1.22838724e+01 4 3.81675279e+00 -1.39389600e+01 -1.25131362e+01 | 3.81675279e+00 -1.39389600e+01 -1.25131362e+01 5 -4.91587875e+00 1.47870455e+01 -1.31383614e+01 | -4.91587875e+00 1.47870455e+01 -1.31383614e+01 6 -5.29204858e+00 -1.47814928e+01 1.33676251e+01 | -5.29204858e+00 -1.47814928e+01 1.33676251e+01 7 6.39117454e+00 1.39334073e+01 1.22838724e+01 | 6.39117454e+00 1.39334073e+01 1.22838724e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTT (Configuration in file "config-Mg-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 138.13651317092464 2^p V(r_1,...,r_N) = 138.13651317092462 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 -1.68672797e+01 9.48680877e+00 1.14900494e+01 | -1.68672797e+01 9.48680877e+00 1.14900494e+01 1 2.17120592e+01 -5.58109769e+00 7.62066840e+00 | 2.17120592e+01 -5.58109769e+00 7.62066840e+00 2 2.29528848e+01 1.15931319e+01 -1.11322800e+01 | 2.29528848e+01 1.15931319e+01 -1.11322800e+01 3 -2.77976644e+01 -1.54988430e+01 -7.97843785e+00 | -2.77976644e+01 -1.54988430e+01 -7.97843785e+00 4 -1.68672797e+01 9.48680877e+00 1.14900494e+01 | -1.68672797e+01 9.48680877e+00 1.14900494e+01 5 2.17120592e+01 -5.58109769e+00 7.62066840e+00 | 2.17120592e+01 -5.58109769e+00 7.62066840e+00 6 2.29528848e+01 1.15931319e+01 -1.11322800e+01 | 2.29528848e+01 1.15931319e+01 -1.11322800e+01 7 -2.77976644e+01 -1.54988430e+01 -7.97843785e+00 | -2.77976644e+01 -1.54988430e+01 -7.97843785e+00 8 -1.68672797e+01 9.48680877e+00 1.14900494e+01 | -1.68672797e+01 9.48680877e+00 1.14900494e+01 9 2.17120592e+01 -5.58109769e+00 7.62066840e+00 | 2.17120592e+01 -5.58109769e+00 7.62066840e+00 10 2.29528848e+01 1.15931319e+01 -1.11322800e+01 | 2.29528848e+01 1.15931319e+01 -1.11322800e+01 11 -2.77976644e+01 -1.54988430e+01 -7.97843785e+00 | -2.77976644e+01 -1.54988430e+01 -7.97843785e+00 12 -1.68672797e+01 9.48680877e+00 1.14900494e+01 | -1.68672797e+01 9.48680877e+00 1.14900494e+01 13 2.17120592e+01 -5.58109769e+00 7.62066840e+00 | 2.17120592e+01 -5.58109769e+00 7.62066840e+00 14 2.29528848e+01 1.15931319e+01 -1.11322800e+01 | 2.29528848e+01 1.15931319e+01 -1.11322800e+01 15 -2.77976644e+01 -1.54988430e+01 -7.97843785e+00 | -2.77976644e+01 -1.54988430e+01 -7.97843785e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTF (Configuration in file "config-Mg-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 43.24104273838949 2^p V(r_1,...,r_N) = 43.24104273838952 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 -1.30437293e+01 -6.36852587e-01 -1.24658294e+01 | -1.30437293e+01 -6.36852587e-01 -1.24658294e+01 1 1.37759829e+01 -1.74125579e+00 -1.57045254e+01 | 1.37759829e+01 -1.74125579e+00 -1.57045254e+01 2 1.47259278e+01 5.88264991e+00 1.28536889e+01 | 1.47259278e+01 5.88264991e+00 1.28536889e+01 3 -1.54581814e+01 -3.50454153e+00 1.53166660e+01 | -1.54581814e+01 -3.50454153e+00 1.53166660e+01 4 -1.30437293e+01 -6.36852587e-01 -1.24658294e+01 | -1.30437293e+01 -6.36852587e-01 -1.24658294e+01 5 1.37759829e+01 -1.74125579e+00 -1.57045254e+01 | 1.37759829e+01 -1.74125579e+00 -1.57045254e+01 6 1.47259278e+01 5.88264991e+00 1.28536889e+01 | 1.47259278e+01 5.88264991e+00 1.28536889e+01 7 -1.54581814e+01 -3.50454153e+00 1.53166660e+01 | -1.54581814e+01 -3.50454153e+00 1.53166660e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FFT (Configuration in file "config-Mg-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 70.12873730104232 2^p V(r_1,...,r_N) = 70.12873730104234 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 -2.02812832e+01 -1.94236049e+01 -9.92808890e+00 | -2.02812832e+01 -1.94236049e+01 -9.92808890e+00 1 1.95906331e+01 2.09253486e+01 -7.55784583e+00 | 1.95906331e+01 2.09253486e+01 -7.55784583e+00 2 1.87310077e+01 -2.13394030e+01 7.45553198e+00 | 1.87310077e+01 -2.13394030e+01 7.45553198e+00 3 -1.80403576e+01 1.98376594e+01 1.00304027e+01 | -1.80403576e+01 1.98376594e+01 1.00304027e+01 4 -2.02812832e+01 -1.94236049e+01 -9.92808890e+00 | -2.02812832e+01 -1.94236049e+01 -9.92808890e+00 5 1.95906331e+01 2.09253486e+01 -7.55784583e+00 | 1.95906331e+01 2.09253486e+01 -7.55784583e+00 6 1.87310077e+01 -2.13394030e+01 7.45553198e+00 | 1.87310077e+01 -2.13394030e+01 7.45553198e+00 7 -1.80403576e+01 1.98376594e+01 1.00304027e+01 | -1.80403576e+01 1.98376594e+01 1.00304027e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTT (Configuration in file "config-Zn-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)) = 610.7840052307108 2^p V(r_1,...,r_N) = 610.7840052307108 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 -2.07280320e+01 5.94793290e+01 -6.25242507e+01 | -2.07280320e+01 5.94793290e+01 -6.25242507e+01 1 1.13153273e+01 -1.71462228e+01 -4.20506641e+01 | 1.13153273e+01 -1.71462228e+01 -4.20506641e+01 2 3.00963356e+01 7.14216798e+00 3.58488192e+01 | 3.00963356e+01 7.14216798e+00 3.58488192e+01 3 -2.06836309e+01 -4.94752741e+01 6.87260956e+01 | -2.06836309e+01 -4.94752741e+01 6.87260956e+01 4 -2.07280320e+01 5.94793290e+01 -6.25242507e+01 | -2.07280320e+01 5.94793290e+01 -6.25242507e+01 5 1.13153273e+01 -1.71462228e+01 -4.20506641e+01 | 1.13153273e+01 -1.71462228e+01 -4.20506641e+01 6 3.00963356e+01 7.14216798e+00 3.58488192e+01 | 3.00963356e+01 7.14216798e+00 3.58488192e+01 7 -2.06836309e+01 -4.94752741e+01 6.87260956e+01 | -2.06836309e+01 -4.94752741e+01 6.87260956e+01 8 -2.07280320e+01 5.94793290e+01 -6.25242507e+01 | -2.07280320e+01 5.94793290e+01 -6.25242507e+01 9 1.13153273e+01 -1.71462228e+01 -4.20506641e+01 | 1.13153273e+01 -1.71462228e+01 -4.20506641e+01 10 3.00963356e+01 7.14216798e+00 3.58488192e+01 | 3.00963356e+01 7.14216798e+00 3.58488192e+01 11 -2.06836309e+01 -4.94752741e+01 6.87260956e+01 | -2.06836309e+01 -4.94752741e+01 6.87260956e+01 12 -2.07280320e+01 5.94793290e+01 -6.25242507e+01 | -2.07280320e+01 5.94793290e+01 -6.25242507e+01 13 1.13153273e+01 -1.71462228e+01 -4.20506641e+01 | 1.13153273e+01 -1.71462228e+01 -4.20506641e+01 14 3.00963356e+01 7.14216798e+00 3.58488192e+01 | 3.00963356e+01 7.14216798e+00 3.58488192e+01 15 -2.06836309e+01 -4.94752741e+01 6.87260956e+01 | -2.06836309e+01 -4.94752741e+01 6.87260956e+01 16 -2.07280320e+01 5.94793290e+01 -6.25242507e+01 | -2.07280320e+01 5.94793290e+01 -6.25242507e+01 17 1.13153273e+01 -1.71462228e+01 -4.20506641e+01 | 1.13153273e+01 -1.71462228e+01 -4.20506641e+01 18 3.00963356e+01 7.14216798e+00 3.58488192e+01 | 3.00963356e+01 7.14216798e+00 3.58488192e+01 19 -2.06836309e+01 -4.94752741e+01 6.87260956e+01 | -2.06836309e+01 -4.94752741e+01 6.87260956e+01 20 -2.07280320e+01 5.94793290e+01 -6.25242507e+01 | -2.07280320e+01 5.94793290e+01 -6.25242507e+01 21 1.13153273e+01 -1.71462228e+01 -4.20506641e+01 | 1.13153273e+01 -1.71462228e+01 -4.20506641e+01 22 3.00963356e+01 7.14216798e+00 3.58488192e+01 | 3.00963356e+01 7.14216798e+00 3.58488192e+01 23 -2.06836309e+01 -4.94752741e+01 6.87260956e+01 | -2.06836309e+01 -4.94752741e+01 6.87260956e+01 24 -2.07280320e+01 5.94793290e+01 -6.25242507e+01 | -2.07280320e+01 5.94793290e+01 -6.25242507e+01 25 1.13153273e+01 -1.71462228e+01 -4.20506641e+01 | 1.13153273e+01 -1.71462228e+01 -4.20506641e+01 26 3.00963356e+01 7.14216798e+00 3.58488192e+01 | 3.00963356e+01 7.14216798e+00 3.58488192e+01 27 -2.06836309e+01 -4.94752741e+01 6.87260956e+01 | -2.06836309e+01 -4.94752741e+01 6.87260956e+01 28 -2.07280320e+01 5.94793290e+01 -6.25242507e+01 | -2.07280320e+01 5.94793290e+01 -6.25242507e+01 29 1.13153273e+01 -1.71462228e+01 -4.20506641e+01 | 1.13153273e+01 -1.71462228e+01 -4.20506641e+01 30 3.00963356e+01 7.14216798e+00 3.58488192e+01 | 3.00963356e+01 7.14216798e+00 3.58488192e+01 31 -2.06836309e+01 -4.94752741e+01 6.87260956e+01 | -2.06836309e+01 -4.94752741e+01 6.87260956e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTF (Configuration in file "config-Zn-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)) = 249.77842332438183 2^p V(r_1,...,r_N) = 249.77842332438166 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 -2.78161682e+01 -4.02325201e+01 -5.61084781e+01 | -2.78161682e+01 -4.02325201e+01 -5.61084781e+01 1 4.36473239e+01 2.92485820e+01 -5.58502858e+01 | 4.36473239e+01 2.92485820e+01 -5.58502858e+01 2 8.72769097e+00 -4.47556409e+01 4.40015136e+01 | 8.72769097e+00 -4.47556409e+01 4.40015136e+01 3 -2.45588466e+01 5.57395790e+01 6.79572503e+01 | -2.45588466e+01 5.57395790e+01 6.79572503e+01 4 -2.78161682e+01 -4.02325201e+01 -5.61084781e+01 | -2.78161682e+01 -4.02325201e+01 -5.61084781e+01 5 4.36473239e+01 2.92485820e+01 -5.58502858e+01 | 4.36473239e+01 2.92485820e+01 -5.58502858e+01 6 8.72769097e+00 -4.47556409e+01 4.40015136e+01 | 8.72769097e+00 -4.47556409e+01 4.40015136e+01 7 -2.45588466e+01 5.57395790e+01 6.79572503e+01 | -2.45588466e+01 5.57395790e+01 6.79572503e+01 8 -2.78161682e+01 -4.02325201e+01 -5.61084781e+01 | -2.78161682e+01 -4.02325201e+01 -5.61084781e+01 9 4.36473239e+01 2.92485820e+01 -5.58502858e+01 | 4.36473239e+01 2.92485820e+01 -5.58502858e+01 10 8.72769097e+00 -4.47556409e+01 4.40015136e+01 | 8.72769097e+00 -4.47556409e+01 4.40015136e+01 11 -2.45588466e+01 5.57395790e+01 6.79572503e+01 | -2.45588466e+01 5.57395790e+01 6.79572503e+01 12 -2.78161682e+01 -4.02325201e+01 -5.61084781e+01 | -2.78161682e+01 -4.02325201e+01 -5.61084781e+01 13 4.36473239e+01 2.92485820e+01 -5.58502858e+01 | 4.36473239e+01 2.92485820e+01 -5.58502858e+01 14 8.72769097e+00 -4.47556409e+01 4.40015136e+01 | 8.72769097e+00 -4.47556409e+01 4.40015136e+01 15 -2.45588466e+01 5.57395790e+01 6.79572503e+01 | -2.45588466e+01 5.57395790e+01 6.79572503e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFT (Configuration in file "config-Zn-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)) = 185.98235084410223 2^p V(r_1,...,r_N) = 185.98235084410223 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 -1.46773924e+01 -3.39858852e+01 -3.81431529e+01 | -1.46773924e+01 -3.39858852e+01 -3.81431529e+01 1 -3.18920773e+01 4.31560862e+01 -2.10920253e+01 | -3.18920773e+01 4.31560862e+01 -2.10920253e+01 2 4.78341903e+00 -4.49258306e+01 3.98709494e+01 | 4.78341903e+00 -4.49258306e+01 3.98709494e+01 3 4.17860507e+01 3.57556296e+01 1.93642287e+01 | 4.17860507e+01 3.57556296e+01 1.93642287e+01 4 -1.46773924e+01 -3.39858852e+01 -3.81431529e+01 | -1.46773924e+01 -3.39858852e+01 -3.81431529e+01 5 -3.18920773e+01 4.31560862e+01 -2.10920253e+01 | -3.18920773e+01 4.31560862e+01 -2.10920253e+01 6 4.78341903e+00 -4.49258306e+01 3.98709494e+01 | 4.78341903e+00 -4.49258306e+01 3.98709494e+01 7 4.17860507e+01 3.57556296e+01 1.93642287e+01 | 4.17860507e+01 3.57556296e+01 1.93642287e+01 8 -1.46773924e+01 -3.39858852e+01 -3.81431529e+01 | -1.46773924e+01 -3.39858852e+01 -3.81431529e+01 9 -3.18920773e+01 4.31560862e+01 -2.10920253e+01 | -3.18920773e+01 4.31560862e+01 -2.10920253e+01 10 4.78341903e+00 -4.49258306e+01 3.98709494e+01 | 4.78341903e+00 -4.49258306e+01 3.98709494e+01 11 4.17860507e+01 3.57556296e+01 1.93642287e+01 | 4.17860507e+01 3.57556296e+01 1.93642287e+01 12 -1.46773924e+01 -3.39858852e+01 -3.81431529e+01 | -1.46773924e+01 -3.39858852e+01 -3.81431529e+01 13 -3.18920773e+01 4.31560862e+01 -2.10920253e+01 | -3.18920773e+01 4.31560862e+01 -2.10920253e+01 14 4.78341903e+00 -4.49258306e+01 3.98709494e+01 | 4.78341903e+00 -4.49258306e+01 3.98709494e+01 15 4.17860507e+01 3.57556296e+01 1.93642287e+01 | 4.17860507e+01 3.57556296e+01 1.93642287e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFF (Configuration in file "config-Zn-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)) = 46.00473157357483 2^p V(r_1,...,r_N) = 46.00473157357483 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 2.08771182e+01 -2.25226561e+01 -2.83901594e+01 | 2.08771182e+01 -2.25226561e+01 -2.83901594e+01 1 -6.91999746e+00 3.75457702e+01 -2.67170426e+01 | -6.91999746e+00 3.75457702e+01 -2.67170426e+01 2 2.49838736e+00 -4.82787961e+01 3.15982811e+01 | 2.49838736e+00 -4.82787961e+01 3.15982811e+01 3 -1.64555081e+01 3.32556819e+01 2.35089209e+01 | -1.64555081e+01 3.32556819e+01 2.35089209e+01 4 2.08771182e+01 -2.25226561e+01 -2.83901594e+01 | 2.08771182e+01 -2.25226561e+01 -2.83901594e+01 5 -6.91999746e+00 3.75457702e+01 -2.67170426e+01 | -6.91999746e+00 3.75457702e+01 -2.67170426e+01 6 2.49838736e+00 -4.82787961e+01 3.15982811e+01 | 2.49838736e+00 -4.82787961e+01 3.15982811e+01 7 -1.64555081e+01 3.32556819e+01 2.35089209e+01 | -1.64555081e+01 3.32556819e+01 2.35089209e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTT (Configuration in file "config-Zn-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)) = 244.2712114013961 2^p V(r_1,...,r_N) = 244.27121140139613 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 -4.89902485e+01 3.88626715e+01 2.17701578e+01 | -4.89902485e+01 3.88626715e+01 2.17701578e+01 1 5.10697842e+01 -2.18806804e+01 1.42622540e+01 | 5.10697842e+01 -2.18806804e+01 1.42622540e+01 2 5.37687449e+01 2.38491792e+01 -1.26425065e+01 | 5.37687449e+01 2.38491792e+01 -1.26425065e+01 3 -5.58482806e+01 -4.08311703e+01 -2.33899054e+01 | -5.58482806e+01 -4.08311703e+01 -2.33899054e+01 4 -4.89902485e+01 3.88626715e+01 2.17701578e+01 | -4.89902485e+01 3.88626715e+01 2.17701578e+01 5 5.10697842e+01 -2.18806804e+01 1.42622540e+01 | 5.10697842e+01 -2.18806804e+01 1.42622540e+01 6 5.37687449e+01 2.38491792e+01 -1.26425065e+01 | 5.37687449e+01 2.38491792e+01 -1.26425065e+01 7 -5.58482806e+01 -4.08311703e+01 -2.33899054e+01 | -5.58482806e+01 -4.08311703e+01 -2.33899054e+01 8 -4.89902485e+01 3.88626715e+01 2.17701578e+01 | -4.89902485e+01 3.88626715e+01 2.17701578e+01 9 5.10697842e+01 -2.18806804e+01 1.42622540e+01 | 5.10697842e+01 -2.18806804e+01 1.42622540e+01 10 5.37687449e+01 2.38491792e+01 -1.26425065e+01 | 5.37687449e+01 2.38491792e+01 -1.26425065e+01 11 -5.58482806e+01 -4.08311703e+01 -2.33899054e+01 | -5.58482806e+01 -4.08311703e+01 -2.33899054e+01 12 -4.89902485e+01 3.88626715e+01 2.17701578e+01 | -4.89902485e+01 3.88626715e+01 2.17701578e+01 13 5.10697842e+01 -2.18806804e+01 1.42622540e+01 | 5.10697842e+01 -2.18806804e+01 1.42622540e+01 14 5.37687449e+01 2.38491792e+01 -1.26425065e+01 | 5.37687449e+01 2.38491792e+01 -1.26425065e+01 15 -5.58482806e+01 -4.08311703e+01 -2.33899054e+01 | -5.58482806e+01 -4.08311703e+01 -2.33899054e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTF (Configuration in file "config-Zn-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)) = 194.8669963760772 2^p V(r_1,...,r_N) = 194.86699637607722 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 -4.86573111e+01 -9.38130770e+00 -4.87124606e+01 | -4.86573111e+01 -9.38130770e+00 -4.87124606e+01 1 5.12531512e+01 -6.84035185e+01 -6.41205099e+01 | 5.12531512e+01 -6.84035185e+01 -6.41205099e+01 2 5.43258222e+01 4.45039160e+01 5.94801614e+01 | 5.43258222e+01 4.45039160e+01 5.94801614e+01 3 -5.69216623e+01 3.32809102e+01 5.33528092e+01 | -5.69216623e+01 3.32809102e+01 5.33528092e+01 4 -4.86573111e+01 -9.38130770e+00 -4.87124606e+01 | -4.86573111e+01 -9.38130770e+00 -4.87124606e+01 5 5.12531512e+01 -6.84035185e+01 -6.41205099e+01 | 5.12531512e+01 -6.84035185e+01 -6.41205099e+01 6 5.43258222e+01 4.45039160e+01 5.94801614e+01 | 5.43258222e+01 4.45039160e+01 5.94801614e+01 7 -5.69216623e+01 3.32809102e+01 5.33528092e+01 | -5.69216623e+01 3.32809102e+01 5.33528092e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FFT (Configuration in file "config-Zn-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)) = 30.439679202807053 2^p V(r_1,...,r_N) = 30.439679202807078 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 -1.48493569e+01 -3.43281063e+01 -2.10661282e+01 | -1.48493569e+01 -3.43281063e+01 -2.10661282e+01 1 2.73004833e+01 2.10664280e+01 -1.91485606e+01 | 2.73004833e+01 2.10664280e+01 -1.91485606e+01 2 1.03710611e+01 -1.74073869e+01 9.32355267e+00 | 1.03710611e+01 -1.74073869e+01 9.32355267e+00 3 -2.28221875e+01 3.06690652e+01 3.08911361e+01 | -2.28221875e+01 3.06690652e+01 3.08911361e+01 4 -1.48493569e+01 -3.43281063e+01 -2.10661282e+01 | -1.48493569e+01 -3.43281063e+01 -2.10661282e+01 5 2.73004833e+01 2.10664280e+01 -1.91485606e+01 | 2.73004833e+01 2.10664280e+01 -1.91485606e+01 6 1.03710611e+01 -1.74073869e+01 9.32355267e+00 | 1.03710611e+01 -1.74073869e+01 9.32355267e+00 7 -2.28221875e+01 3.06690652e+01 3.08911361e+01 | -2.28221875e+01 3.06690652e+01 3.08911361e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg Zn, PBC = TTT (Configuration in file "config-AlMgZn-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)) = 283.32750046173993 2^p V(r_1,...,r_N) = 283.32750046174 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 2.19248547e+01 9.23411928e+00 1.64932038e+01 | 2.19248547e+01 9.23411928e+00 1.64932038e+01 1 -1.77219133e+01 -3.86253513e+00 3.22941307e+01 | -1.77219133e+01 -3.86253513e+00 3.22941307e+01 2 -3.61647309e+01 6.34312653e+00 2.22285410e+00 | -3.61647309e+01 6.34312653e+00 2.22285410e+00 3 3.19617895e+01 -1.17147107e+01 -5.10101886e+01 | 3.19617895e+01 -1.17147107e+01 -5.10101886e+01 4 2.19248547e+01 9.23411928e+00 1.64932038e+01 | 2.19248547e+01 9.23411928e+00 1.64932038e+01 5 -1.77219133e+01 -3.86253513e+00 3.22941307e+01 | -1.77219133e+01 -3.86253513e+00 3.22941307e+01 6 -3.61647309e+01 6.34312653e+00 2.22285410e+00 | -3.61647309e+01 6.34312653e+00 2.22285410e+00 7 3.19617895e+01 -1.17147107e+01 -5.10101886e+01 | 3.19617895e+01 -1.17147107e+01 -5.10101886e+01 8 2.19248547e+01 9.23411928e+00 1.64932038e+01 | 2.19248547e+01 9.23411928e+00 1.64932038e+01 9 -1.77219133e+01 -3.86253513e+00 3.22941307e+01 | -1.77219133e+01 -3.86253513e+00 3.22941307e+01 10 -3.61647309e+01 6.34312653e+00 2.22285410e+00 | -3.61647309e+01 6.34312653e+00 2.22285410e+00 11 3.19617895e+01 -1.17147107e+01 -5.10101886e+01 | 3.19617895e+01 -1.17147107e+01 -5.10101886e+01 12 2.19248547e+01 9.23411928e+00 1.64932038e+01 | 2.19248547e+01 9.23411928e+00 1.64932038e+01 13 -1.77219133e+01 -3.86253513e+00 3.22941307e+01 | -1.77219133e+01 -3.86253513e+00 3.22941307e+01 14 -3.61647309e+01 6.34312653e+00 2.22285410e+00 | -3.61647309e+01 6.34312653e+00 2.22285410e+00 15 3.19617895e+01 -1.17147107e+01 -5.10101886e+01 | 3.19617895e+01 -1.17147107e+01 -5.10101886e+01 16 2.19248547e+01 9.23411928e+00 1.64932038e+01 | 2.19248547e+01 9.23411928e+00 1.64932038e+01 17 -1.77219133e+01 -3.86253513e+00 3.22941307e+01 | -1.77219133e+01 -3.86253513e+00 3.22941307e+01 18 -3.61647309e+01 6.34312653e+00 2.22285410e+00 | -3.61647309e+01 6.34312653e+00 2.22285410e+00 19 3.19617895e+01 -1.17147107e+01 -5.10101886e+01 | 3.19617895e+01 -1.17147107e+01 -5.10101886e+01 20 2.19248547e+01 9.23411928e+00 1.64932038e+01 | 2.19248547e+01 9.23411928e+00 1.64932038e+01 21 -1.77219133e+01 -3.86253513e+00 3.22941307e+01 | -1.77219133e+01 -3.86253513e+00 3.22941307e+01 22 -3.61647309e+01 6.34312653e+00 2.22285410e+00 | -3.61647309e+01 6.34312653e+00 2.22285410e+00 23 3.19617895e+01 -1.17147107e+01 -5.10101886e+01 | 3.19617895e+01 -1.17147107e+01 -5.10101886e+01 24 2.19248547e+01 9.23411928e+00 1.64932038e+01 | 2.19248547e+01 9.23411928e+00 1.64932038e+01 25 -1.77219133e+01 -3.86253513e+00 3.22941307e+01 | -1.77219133e+01 -3.86253513e+00 3.22941307e+01 26 -3.61647309e+01 6.34312653e+00 2.22285410e+00 | -3.61647309e+01 6.34312653e+00 2.22285410e+00 27 3.19617895e+01 -1.17147107e+01 -5.10101886e+01 | 3.19617895e+01 -1.17147107e+01 -5.10101886e+01 28 2.19248547e+01 9.23411928e+00 1.64932038e+01 | 2.19248547e+01 9.23411928e+00 1.64932038e+01 29 -1.77219133e+01 -3.86253513e+00 3.22941307e+01 | -1.77219133e+01 -3.86253513e+00 3.22941307e+01 30 -3.61647309e+01 6.34312653e+00 2.22285410e+00 | -3.61647309e+01 6.34312653e+00 2.22285410e+00 31 3.19617895e+01 -1.17147107e+01 -5.10101886e+01 | 3.19617895e+01 -1.17147107e+01 -5.10101886e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg Zn, PBC = TTF (Configuration in file "config-AlMgZn-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 78.30112847934409 2^p V(r_1,...,r_N) = 78.30112847934414 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 1.59182769e+01 -7.13072878e+00 -2.21833417e+01 | 1.59182769e+01 -7.13072878e+00 -2.21833417e+01 1 -7.98672899e+00 4.75827250e+00 -3.06186859e+01 | -7.98672899e+00 4.75827250e+00 -3.06186859e+01 2 -8.94067281e+00 -4.22177294e+00 3.88035904e+01 | -8.94067281e+00 -4.22177294e+00 3.88035904e+01 3 1.00912490e+00 6.59422921e+00 1.39984372e+01 | 1.00912490e+00 6.59422921e+00 1.39984372e+01 4 1.59182769e+01 -7.13072878e+00 -2.21833417e+01 | 1.59182769e+01 -7.13072878e+00 -2.21833417e+01 5 -7.98672899e+00 4.75827250e+00 -3.06186859e+01 | -7.98672899e+00 4.75827250e+00 -3.06186859e+01 6 -8.94067281e+00 -4.22177294e+00 3.88035904e+01 | -8.94067281e+00 -4.22177294e+00 3.88035904e+01 7 1.00912490e+00 6.59422921e+00 1.39984372e+01 | 1.00912490e+00 6.59422921e+00 1.39984372e+01 8 1.59182769e+01 -7.13072878e+00 -2.21833417e+01 | 1.59182769e+01 -7.13072878e+00 -2.21833417e+01 9 -7.98672899e+00 4.75827250e+00 -3.06186859e+01 | -7.98672899e+00 4.75827250e+00 -3.06186859e+01 10 -8.94067281e+00 -4.22177294e+00 3.88035904e+01 | -8.94067281e+00 -4.22177294e+00 3.88035904e+01 11 1.00912490e+00 6.59422921e+00 1.39984372e+01 | 1.00912490e+00 6.59422921e+00 1.39984372e+01 12 1.59182769e+01 -7.13072878e+00 -2.21833417e+01 | 1.59182769e+01 -7.13072878e+00 -2.21833417e+01 13 -7.98672899e+00 4.75827250e+00 -3.06186859e+01 | -7.98672899e+00 4.75827250e+00 -3.06186859e+01 14 -8.94067281e+00 -4.22177294e+00 3.88035904e+01 | -8.94067281e+00 -4.22177294e+00 3.88035904e+01 15 1.00912490e+00 6.59422921e+00 1.39984372e+01 | 1.00912490e+00 6.59422921e+00 1.39984372e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg Zn, PBC = TFT (Configuration in file "config-AlMgZn-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)) = 101.35134205415594 2^p V(r_1,...,r_N) = 101.35134205415594 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 -8.20728273e+00 -1.46099540e+01 9.24977463e+00 | -8.20728273e+00 -1.46099540e+01 9.24977463e+00 1 1.12128143e+01 3.43993256e+01 -3.26591208e+01 | 1.12128143e+01 3.43993256e+01 -3.26591208e+01 2 3.67379291e+00 -4.28036388e+01 1.52552023e+01 | 3.67379291e+00 -4.28036388e+01 1.52552023e+01 3 -6.67932444e+00 2.30142673e+01 8.15414387e+00 | -6.67932444e+00 2.30142673e+01 8.15414387e+00 4 -8.20728273e+00 -1.46099540e+01 9.24977463e+00 | -8.20728273e+00 -1.46099540e+01 9.24977463e+00 5 1.12128143e+01 3.43993256e+01 -3.26591208e+01 | 1.12128143e+01 3.43993256e+01 -3.26591208e+01 6 3.67379291e+00 -4.28036388e+01 1.52552023e+01 | 3.67379291e+00 -4.28036388e+01 1.52552023e+01 7 -6.67932444e+00 2.30142673e+01 8.15414387e+00 | -6.67932444e+00 2.30142673e+01 8.15414387e+00 8 -8.20728273e+00 -1.46099540e+01 9.24977463e+00 | -8.20728273e+00 -1.46099540e+01 9.24977463e+00 9 1.12128143e+01 3.43993256e+01 -3.26591208e+01 | 1.12128143e+01 3.43993256e+01 -3.26591208e+01 10 3.67379291e+00 -4.28036388e+01 1.52552023e+01 | 3.67379291e+00 -4.28036388e+01 1.52552023e+01 11 -6.67932444e+00 2.30142673e+01 8.15414387e+00 | -6.67932444e+00 2.30142673e+01 8.15414387e+00 12 -8.20728273e+00 -1.46099540e+01 9.24977463e+00 | -8.20728273e+00 -1.46099540e+01 9.24977463e+00 13 1.12128143e+01 3.43993256e+01 -3.26591208e+01 | 1.12128143e+01 3.43993256e+01 -3.26591208e+01 14 3.67379291e+00 -4.28036388e+01 1.52552023e+01 | 3.67379291e+00 -4.28036388e+01 1.52552023e+01 15 -6.67932444e+00 2.30142673e+01 8.15414387e+00 | -6.67932444e+00 2.30142673e+01 8.15414387e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg Zn, PBC = TFF (Configuration in file "config-AlMgZn-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)) = 7.457798199732871 2^p V(r_1,...,r_N) = 7.457798199732875 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -6.87231997e-01 -6.15620900e+00 -6.29544038e+00 | -6.87231997e-01 -6.15620900e+00 -6.29544038e+00 1 1.40648808e+00 6.98617432e+00 -7.52838940e+00 | 1.40648808e+00 6.98617432e+00 -7.52838940e+00 2 -2.85544605e-01 -9.35785855e+00 7.19617899e+00 | -2.85544605e-01 -9.35785855e+00 7.19617899e+00 3 -4.33711482e-01 8.52789323e+00 6.62765079e+00 | -4.33711482e-01 8.52789323e+00 6.62765079e+00 4 -6.87231997e-01 -6.15620900e+00 -6.29544038e+00 | -6.87231997e-01 -6.15620900e+00 -6.29544038e+00 5 1.40648808e+00 6.98617432e+00 -7.52838940e+00 | 1.40648808e+00 6.98617432e+00 -7.52838940e+00 6 -2.85544605e-01 -9.35785855e+00 7.19617899e+00 | -2.85544605e-01 -9.35785855e+00 7.19617899e+00 7 -4.33711482e-01 8.52789323e+00 6.62765079e+00 | -4.33711482e-01 8.52789323e+00 6.62765079e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg Zn, PBC = FTT (Configuration in file "config-AlMgZn-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)) = 74.32181956302674 2^p V(r_1,...,r_N) = 74.32181956302675 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 -4.04762080e+01 -1.09208985e+01 -4.25898015e+00 | -4.04762080e+01 -1.09208985e+01 -4.25898015e+00 1 3.41751679e+01 4.89104803e+00 7.55686836e+00 | 3.41751679e+01 4.89104803e+00 7.55686836e+00 2 3.11693585e+01 7.60530738e+00 -3.82218364e+00 | 3.11693585e+01 7.60530738e+00 -3.82218364e+00 3 -2.48683183e+01 -1.57545692e+00 5.24295428e-01 | -2.48683183e+01 -1.57545692e+00 5.24295428e-01 4 -4.04762080e+01 -1.09208985e+01 -4.25898015e+00 | -4.04762080e+01 -1.09208985e+01 -4.25898015e+00 5 3.41751679e+01 4.89104803e+00 7.55686836e+00 | 3.41751679e+01 4.89104803e+00 7.55686836e+00 6 3.11693585e+01 7.60530738e+00 -3.82218364e+00 | 3.11693585e+01 7.60530738e+00 -3.82218364e+00 7 -2.48683183e+01 -1.57545692e+00 5.24295428e-01 | -2.48683183e+01 -1.57545692e+00 5.24295428e-01 8 -4.04762080e+01 -1.09208985e+01 -4.25898015e+00 | -4.04762080e+01 -1.09208985e+01 -4.25898015e+00 9 3.41751679e+01 4.89104803e+00 7.55686836e+00 | 3.41751679e+01 4.89104803e+00 7.55686836e+00 10 3.11693585e+01 7.60530738e+00 -3.82218364e+00 | 3.11693585e+01 7.60530738e+00 -3.82218364e+00 11 -2.48683183e+01 -1.57545692e+00 5.24295428e-01 | -2.48683183e+01 -1.57545692e+00 5.24295428e-01 12 -4.04762080e+01 -1.09208985e+01 -4.25898015e+00 | -4.04762080e+01 -1.09208985e+01 -4.25898015e+00 13 3.41751679e+01 4.89104803e+00 7.55686836e+00 | 3.41751679e+01 4.89104803e+00 7.55686836e+00 14 3.11693585e+01 7.60530738e+00 -3.82218364e+00 | 3.11693585e+01 7.60530738e+00 -3.82218364e+00 15 -2.48683183e+01 -1.57545692e+00 5.24295428e-01 | -2.48683183e+01 -1.57545692e+00 5.24295428e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg Zn, PBC = FTF (Configuration in file "config-AlMgZn-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)) = 50.579896429018795 2^p V(r_1,...,r_N) = 50.5798964290188 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 -3.09072646e+01 2.47533238e+01 -4.42524931e+01 | -3.09072646e+01 2.47533238e+01 -4.42524931e+01 1 2.36823668e+01 -1.56811797e+00 -1.19382559e+00 | 2.36823668e+01 -1.56811797e+00 -1.19382559e+00 2 4.22446074e+01 6.00376205e+00 1.12744404e+01 | 4.22446074e+01 6.00376205e+00 1.12744404e+01 3 -3.50197096e+01 -2.91889679e+01 3.41718783e+01 | -3.50197096e+01 -2.91889679e+01 3.41718783e+01 4 -3.09072646e+01 2.47533238e+01 -4.42524931e+01 | -3.09072646e+01 2.47533238e+01 -4.42524931e+01 5 2.36823668e+01 -1.56811797e+00 -1.19382559e+00 | 2.36823668e+01 -1.56811797e+00 -1.19382559e+00 6 4.22446074e+01 6.00376205e+00 1.12744404e+01 | 4.22446074e+01 6.00376205e+00 1.12744404e+01 7 -3.50197096e+01 -2.91889679e+01 3.41718783e+01 | -3.50197096e+01 -2.91889679e+01 3.41718783e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Mg Zn, PBC = FFT (Configuration in file "config-AlMgZn-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)) = 61.356695769016184 2^p V(r_1,...,r_N) = 61.35669576901618 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 -2.66925302e+01 -1.67216646e+01 -2.00190195e+00 | -2.66925302e+01 -1.67216646e+01 -2.00190195e+00 1 1.79903620e+01 2.10509586e+01 -4.55900558e+00 | 1.79903620e+01 2.10509586e+01 -4.55900558e+00 2 4.77788371e+01 -3.23949420e+01 2.35547662e+01 | 4.77788371e+01 -3.23949420e+01 2.35547662e+01 3 -3.90766688e+01 2.80656480e+01 -1.69938587e+01 | -3.90766688e+01 2.80656480e+01 -1.69938587e+01 4 -2.66925302e+01 -1.67216646e+01 -2.00190195e+00 | -2.66925302e+01 -1.67216646e+01 -2.00190195e+00 5 1.79903620e+01 2.10509586e+01 -4.55900558e+00 | 1.79903620e+01 2.10509586e+01 -4.55900558e+00 6 4.77788371e+01 -3.23949420e+01 2.35547662e+01 | 4.77788371e+01 -3.23949420e+01 2.35547662e+01 7 -3.90766688e+01 2.80656480e+01 -1.69938587e+01 | -3.90766688e+01 2.80656480e+01 -1.69938587e+01 ------------------------------------------------------------------------------------------------------------------------ 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. === Verification check vc-periodicity-support end (2022-11-29 18:22:22) ===