!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_000 Supported species : Ag Al Au Cu Ni Pd Pt random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTT (Configuration in file "config-Ag-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.74938038596 2^p V(r_1,...,r_N) = 2.74938038596 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 -1.11612462e+01 -2.38149238e+01 -2.55528621e+01 | -1.11612462e+01 -2.38149238e+01 -2.55528621e+01 1 7.71066869e+00 5.39695854e+00 -4.78738529e+00 | 7.71066869e+00 5.39695854e+00 -4.78738529e+00 2 9.76726219e+00 -7.22878095e+00 1.08422980e+01 | 9.76726219e+00 -7.22878095e+00 1.08422980e+01 3 -6.31668470e+00 2.56467462e+01 1.94979494e+01 | -6.31668470e+00 2.56467462e+01 1.94979494e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TTF (Configuration in file "config-Ag-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 7.13461196575 2^p V(r_1,...,r_N) = 7.13461196575 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 -1.72117026e+01 -1.13211601e+01 -1.06163738e+01 | -1.72117026e+01 -1.13211601e+01 -1.06163738e+01 1 1.21291638e+01 1.03027641e+01 -1.49237281e+01 | 1.21291638e+01 1.03027641e+01 -1.49237281e+01 2 2.55228452e+01 -2.83564511e+01 1.95630960e+01 | 2.55228452e+01 -2.83564511e+01 1.95630960e+01 3 -2.04403064e+01 2.93748471e+01 5.97700592e+00 | -2.04403064e+01 2.93748471e+01 5.97700592e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFT (Configuration in file "config-Ag-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12.3378455611 2^p V(r_1,...,r_N) = 12.3378455611 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 -1.78052065e+01 -2.62461060e+01 -3.24562113e+01 | -1.78052065e+01 -2.62461060e+01 -3.24562113e+01 1 2.40424440e+01 2.50865166e+01 -1.39825843e+01 | 2.40424440e+01 2.50865166e+01 -1.39825843e+01 2 1.43284068e+01 -2.03680751e+01 2.22011991e+01 | 1.43284068e+01 -2.03680751e+01 2.22011991e+01 3 -2.05656444e+01 2.15276645e+01 2.42375965e+01 | -2.05656444e+01 2.15276645e+01 2.42375965e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = TFF (Configuration in file "config-Ag-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 35.1571848579 2^p V(r_1,...,r_N) = 35.1571848579 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 -4.74914980e+01 -3.79535695e+01 -7.94798055e+01 | -4.74914980e+01 -3.79535695e+01 -7.94798055e+01 1 1.85733024e+01 2.41420553e+01 -1.53372396e+01 | 1.85733024e+01 2.41420553e+01 -1.53372396e+01 2 5.85236612e+01 -2.84565582e+01 5.98792899e+01 | 5.85236612e+01 -2.84565582e+01 5.98792899e+01 3 -2.96054656e+01 4.22680725e+01 3.49377552e+01 | -2.96054656e+01 4.22680725e+01 3.49377552e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTT (Configuration in file "config-Ag-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11.4507024835 2^p V(r_1,...,r_N) = 11.4507024835 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 -2.54315259e+01 -1.78538669e+01 -2.52194657e+01 | -2.54315259e+01 -1.78538669e+01 -2.52194657e+01 1 1.57598446e+01 2.25994962e+01 -1.85694854e+01 | 1.57598446e+01 2.25994962e+01 -1.85694854e+01 2 2.45143557e+01 -2.60961281e+01 2.35257335e+01 | 2.45143557e+01 -2.60961281e+01 2.35257335e+01 3 -1.48426745e+01 2.13504989e+01 2.02632176e+01 | -1.48426745e+01 2.13504989e+01 2.02632176e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FTF (Configuration in file "config-Ag-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.30312368215 2^p V(r_1,...,r_N) = 2.30312368215 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 -2.09385948e+01 -1.66437814e+01 -1.12116783e+01 | -2.09385948e+01 -1.66437814e+01 -1.12116783e+01 1 1.31669036e+01 1.70742843e+01 -1.41083743e+01 | 1.31669036e+01 1.70742843e+01 -1.41083743e+01 2 1.37413555e+01 -7.38093382e+00 2.06342900e+01 | 1.37413555e+01 -7.38093382e+00 2.06342900e+01 3 -5.96966431e+00 6.95043095e+00 4.68576256e+00 | -5.96966431e+00 6.95043095e+00 4.68576256e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ag, PBC = FFT (Configuration in file "config-Ag-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31.1688095004 2^p V(r_1,...,r_N) = 31.1688095004 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 -2.04763622e+01 -1.82778714e+01 -2.22610118e+01 | -2.04763622e+01 -1.82778714e+01 -2.22610118e+01 1 2.58229729e+01 2.68898610e+01 -2.05100555e+01 | 2.58229729e+01 2.68898610e+01 -2.05100555e+01 2 6.26149821e+01 -6.97088864e+01 2.84269050e+01 | 6.26149821e+01 -6.97088864e+01 2.84269050e+01 3 -6.79615927e+01 6.10968968e+01 1.43441622e+01 | -6.79615927e+01 6.10968968e+01 1.43441622e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.04952696273 2^p V(r_1,...,r_N) = -2.04952696273 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 -7.37168117e+00 -4.72264825e+00 -8.51919885e+00 | -7.37168117e+00 -4.72264825e+00 -8.51919885e+00 1 4.26774435e+00 6.22060930e+00 -4.75880218e+00 | 4.26774435e+00 6.22060930e+00 -4.75880218e+00 2 9.36932675e+00 -7.75631957e+00 8.48924370e+00 | 9.36932675e+00 -7.75631957e+00 8.48924370e+00 3 -6.26538993e+00 6.25835853e+00 4.78875734e+00 | -6.26538993e+00 6.25835853e+00 4.78875734e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.29190757361 2^p V(r_1,...,r_N) = -1.29190757361 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 -6.48100791e+00 -5.18868164e+00 -5.56985638e+00 | -6.48100791e+00 -5.18868164e+00 -5.56985638e+00 1 5.13725017e+00 7.11749372e+00 -5.76852144e+00 | 5.13725017e+00 7.11749372e+00 -5.76852144e+00 2 1.06179245e+01 -9.74569966e+00 7.25477465e+00 | 1.06179245e+01 -9.74569966e+00 7.25477465e+00 3 -9.27416676e+00 7.81688758e+00 4.08360318e+00 | -9.27416676e+00 7.81688758e+00 4.08360318e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.0966868817 2^p V(r_1,...,r_N) = -5.0966868817 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 -2.58378462e+00 -2.92569220e+00 -2.48653776e+00 | -2.58378462e+00 -2.92569220e+00 -2.48653776e+00 1 3.49372177e+00 4.23532260e+00 -7.46642486e+00 | 3.49372177e+00 4.23532260e+00 -7.46642486e+00 2 3.54848793e+00 -6.51167731e+00 7.46448008e+00 | 3.54848793e+00 -6.51167731e+00 7.46448008e+00 3 -4.45842509e+00 5.20204691e+00 2.48848254e+00 | -4.45842509e+00 5.20204691e+00 2.48848254e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.51986652604 2^p V(r_1,...,r_N) = -4.51986652604 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 -3.21651572e+00 -8.31138197e+00 -6.95238012e+00 | -3.21651572e+00 -8.31138197e+00 -6.95238012e+00 1 3.38189297e+00 3.49235679e+00 -4.42465918e+00 | 3.38189297e+00 3.49235679e+00 -4.42465918e+00 2 2.22156167e+00 -3.68110509e+00 3.37261717e+00 | 2.22156167e+00 -3.68110509e+00 3.37261717e+00 3 -2.38693892e+00 8.50013027e+00 8.00442212e+00 | -2.38693892e+00 8.50013027e+00 8.00442212e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.4614956334 2^p V(r_1,...,r_N) = -7.4614956334 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 -2.54119123e+00 -2.60064226e+00 -1.79124788e+00 | -2.54119123e+00 -2.60064226e+00 -1.79124788e+00 1 4.39785045e+00 3.51449100e+00 -3.25946351e+00 | 4.39785045e+00 3.51449100e+00 -3.25946351e+00 2 9.58742803e-01 -2.53762667e+00 2.27685110e+00 | 9.58742803e-01 -2.53762667e+00 2.27685110e+00 3 -2.81540203e+00 1.62377793e+00 2.77386029e+00 | -2.81540203e+00 1.62377793e+00 2.77386029e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.7770130553 2^p V(r_1,...,r_N) = -5.7770130553 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 -2.48413864e+00 -6.26376397e+00 -5.84838748e+00 | -2.48413864e+00 -6.26376397e+00 -5.84838748e+00 1 3.20888884e+00 2.69474617e+00 -3.21990009e+00 | 3.20888884e+00 2.69474617e+00 -3.21990009e+00 2 3.11203067e+00 -1.83071420e+00 1.64715149e+00 | 3.11203067e+00 -1.83071420e+00 1.64715149e+00 3 -3.83678087e+00 5.39973200e+00 7.42113608e+00 | -3.83678087e+00 5.39973200e+00 7.42113608e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 1.8316042651 2^p V(r_1,...,r_N) = 1.8316042651 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 -8.46783539e+00 -6.78493183e+00 -8.28907295e+00 | -8.46783539e+00 -6.78493183e+00 -8.28907295e+00 1 6.95486776e+00 5.13986359e+00 -8.98583854e+00 | 6.95486776e+00 5.13986359e+00 -8.98583854e+00 2 1.02394767e+01 -1.22978682e+01 1.22186790e+01 | 1.02394767e+01 -1.22978682e+01 1.22186790e+01 3 -8.72650911e+00 1.39429364e+01 5.05623245e+00 | -8.72650911e+00 1.39429364e+01 5.05623245e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.77726292769 2^p V(r_1,...,r_N) = 4.77726292769 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 -1.90812152e+01 -1.05515074e+01 -1.12351146e+01 | -1.90812152e+01 -1.05515074e+01 -1.12351146e+01 1 8.22225126e+00 2.40814833e+01 -3.16146720e+01 | 8.22225126e+00 2.40814833e+01 -3.16146720e+01 2 3.26138405e+01 -3.62168203e+01 2.50667877e+01 | 3.26138405e+01 -3.62168203e+01 2.50667877e+01 3 -2.17548767e+01 2.26868444e+01 1.77829989e+01 | -2.17548767e+01 2.26868444e+01 1.77829989e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTF (Configuration in file "config-Au-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.5346499461 2^p V(r_1,...,r_N) = 0.5346499461 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 -2.06352137e+01 -1.94622807e+01 -1.69171456e+01 | -2.06352137e+01 -1.94622807e+01 -1.69171456e+01 1 2.80839979e+01 2.25048191e+01 -1.77150928e+01 | 2.80839979e+01 2.25048191e+01 -1.77150928e+01 2 8.76024175e+00 -1.44762306e+01 1.15831584e+01 | 8.76024175e+00 -1.44762306e+01 1.15831584e+01 3 -1.62090259e+01 1.14336923e+01 2.30490800e+01 | -1.62090259e+01 1.14336923e+01 2.30490800e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFT (Configuration in file "config-Au-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.54525607935 2^p V(r_1,...,r_N) = 9.54525607935 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 -6.77474570e+01 -4.48848289e+01 -2.25284432e+00 | -6.77474570e+01 -4.48848289e+01 -2.25284432e+00 1 6.35465585e+01 4.96915124e+01 -1.86323172e+01 | 6.35465585e+01 4.96915124e+01 -1.86323172e+01 2 8.68183124e+00 -1.16086471e+01 1.33883073e+01 | 8.68183124e+00 -1.16086471e+01 1.33883073e+01 3 -4.48093271e+00 6.80196369e+00 7.49685422e+00 | -4.48093271e+00 6.80196369e+00 7.49685422e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFF (Configuration in file "config-Au-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 34.4563167656 2^p V(r_1,...,r_N) = 34.4563167656 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 -6.87673520e+01 -5.12538807e+01 -1.51528717e+01 | -6.87673520e+01 -5.12538807e+01 -1.51528717e+01 1 6.25614220e+01 6.23312695e+01 -7.06240659e+01 | 6.25614220e+01 6.23312695e+01 -7.06240659e+01 2 4.14055785e+01 -5.44376499e+01 5.26332859e+01 | 4.14055785e+01 -5.44376499e+01 5.26332859e+01 3 -3.51996484e+01 4.33602611e+01 3.31436517e+01 | -3.51996484e+01 4.33602611e+01 3.31436517e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTT (Configuration in file "config-Au-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27.9833052052 2^p V(r_1,...,r_N) = 27.9833052052 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.70598407e+01 -6.16357596e+01 -5.34366801e+01 | -5.70598407e+01 -6.16357596e+01 -5.34366801e+01 1 6.40481141e+01 6.97889229e+01 -2.38435404e+01 | 6.40481141e+01 6.97889229e+01 -2.38435404e+01 2 3.00631060e+01 -2.94083270e+01 3.31455399e+01 | 3.00631060e+01 -2.94083270e+01 3.31455399e+01 3 -3.70513795e+01 2.12551637e+01 4.41346806e+01 | -3.70513795e+01 2.12551637e+01 4.41346806e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTF (Configuration in file "config-Au-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.28381866541 2^p V(r_1,...,r_N) = -1.28381866541 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 -1.51302925e+01 -1.52735896e+01 -8.71507794e+00 | -1.51302925e+01 -1.52735896e+01 -8.71507794e+00 1 1.94254601e+01 1.67501003e+01 -1.76245484e+01 | 1.94254601e+01 1.67501003e+01 -1.76245484e+01 2 1.58448543e+01 -1.60974497e+01 3.90823155e+00 | 1.58448543e+01 -1.60974497e+01 3.90823155e+00 3 -2.01400219e+01 1.46209391e+01 2.24313948e+01 | -2.01400219e+01 1.46209391e+01 2.24313948e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FFT (Configuration in file "config-Au-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.50700056557 2^p V(r_1,...,r_N) = 3.50700056557 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 -3.46584693e+01 -1.97512884e+01 -2.18617738e+01 | -3.46584693e+01 -1.97512884e+01 -2.18617738e+01 1 1.95743146e+01 1.21835845e+01 -2.25424062e+01 | 1.95743146e+01 1.21835845e+01 -2.25424062e+01 2 3.06073037e+01 -6.76502559e+00 1.89225406e+01 | 3.06073037e+01 -6.76502559e+00 1.89225406e+01 3 -1.55231491e+01 1.43327295e+01 2.54816394e+01 | -1.55231491e+01 1.43327295e+01 2.54816394e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.37724792752 2^p V(r_1,...,r_N) = -4.37724792752 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 -8.10014669e+00 -9.41845897e+00 -6.57731991e+00 | -8.10014669e+00 -9.41845897e+00 -6.57731991e+00 1 9.58675067e+00 1.12037838e+01 -9.14022397e+00 | 9.58675067e+00 1.12037838e+01 -9.14022397e+00 2 3.22329675e+00 -7.69361535e+00 7.88976950e+00 | 3.22329675e+00 -7.69361535e+00 7.88976950e+00 3 -4.70990072e+00 5.90829055e+00 7.82777438e+00 | -4.70990072e+00 5.90829055e+00 7.82777438e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.98007607645 2^p V(r_1,...,r_N) = -6.98007607645 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 -3.55070253e+00 -5.23622205e+00 -2.33435065e+00 | -3.55070253e+00 -5.23622205e+00 -2.33435065e+00 1 7.80957872e+00 3.83326413e+00 -6.85574240e+00 | 7.80957872e+00 3.83326413e+00 -6.85574240e+00 2 1.80480531e+00 -2.42501356e+00 1.85860519e+00 | 1.80480531e+00 -2.42501356e+00 1.85860519e+00 3 -6.06368150e+00 3.82797148e+00 7.33148786e+00 | -6.06368150e+00 3.82797148e+00 7.33148786e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.8412669049 2^p V(r_1,...,r_N) = -4.8412669049 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 -2.41574894e+00 -1.17176738e+01 -1.21946383e+01 | -2.41574894e+00 -1.17176738e+01 -1.21946383e+01 1 1.42661814e+00 1.70417414e+00 -1.89520253e+00 | 1.42661814e+00 1.70417414e+00 -1.89520253e+00 2 8.83522849e+00 -3.63413682e+00 3.60823181e+00 | 8.83522849e+00 -3.63413682e+00 3.60823181e+00 3 -7.84609769e+00 1.36476365e+01 1.04816090e+01 | -7.84609769e+00 1.36476365e+01 1.04816090e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.240501396655 2^p V(r_1,...,r_N) = 0.240501396655 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 -1.22440847e+01 -2.15960907e+01 -1.86175784e+01 | -1.22440847e+01 -2.15960907e+01 -1.86175784e+01 1 1.03705892e+01 1.07940795e+01 -5.10413683e+00 | 1.03705892e+01 1.07940795e+01 -5.10413683e+00 2 9.33995685e+00 -5.01812144e+00 8.04665302e+00 | 9.33995685e+00 -5.01812144e+00 8.04665302e+00 3 -7.46646134e+00 1.58201326e+01 1.56750622e+01 | -7.46646134e+00 1.58201326e+01 1.56750622e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 12.1724235557 2^p V(r_1,...,r_N) = 12.1724235557 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 -4.63968521e+01 -9.74625686e+00 -4.66315355e+01 | -4.63968521e+01 -9.74625686e+00 -4.66315355e+01 1 1.27792201e+01 1.64572524e+01 -9.39799688e+00 | 1.27792201e+01 1.64572524e+01 -9.39799688e+00 2 4.20850269e+01 -1.22445645e+01 4.93476461e+01 | 4.20850269e+01 -1.22445645e+01 4.93476461e+01 3 -8.46739490e+00 5.53356893e+00 6.68188633e+00 | -8.46739490e+00 5.53356893e+00 6.68188633e+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=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.06588721884 2^p V(r_1,...,r_N) = -8.06588721884 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 -1.35091813e+00 -1.41944911e+00 7.21646061e-02 | -1.35091813e+00 -1.41944911e+00 7.21646061e-02 1 2.83460116e+00 2.86390125e+00 -6.66284729e+00 | 2.83460116e+00 2.86390125e+00 -6.66284729e+00 2 1.86323877e+00 -3.03711112e+00 2.83623894e+00 | 1.86323877e+00 -3.03711112e+00 2.83623894e+00 3 -3.34692180e+00 1.59265898e+00 3.75444375e+00 | -3.34692180e+00 1.59265898e+00 3.75444375e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.67287214744 2^p V(r_1,...,r_N) = -6.67287214744 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 -9.79266336e+00 -3.56308966e+00 -7.25174847e+00 | -9.79266336e+00 -3.56308966e+00 -7.25174847e+00 1 3.44398579e+00 4.04126143e+00 -2.81801821e+00 | 3.44398579e+00 4.04126143e+00 -2.81801821e+00 2 8.51623413e+00 -3.10655368e+00 6.65265222e+00 | 8.51623413e+00 -3.10655368e+00 6.65265222e+00 3 -2.16755656e+00 2.62838191e+00 3.41711447e+00 | -2.16755656e+00 2.62838191e+00 3.41711447e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.3217252448 2^p V(r_1,...,r_N) = -8.3217252448 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 -2.19113560e+00 -6.73636167e+00 -6.37813028e+00 | -2.19113560e+00 -6.73636167e+00 -6.37813028e+00 1 6.55988084e+00 4.36415183e+00 -4.75058162e+00 | 6.55988084e+00 4.36415183e+00 -4.75058162e+00 2 2.58158124e-02 -2.76916518e+00 2.62787289e+00 | 2.58158124e-02 -2.76916518e+00 2.62787289e+00 3 -4.39456105e+00 5.14137502e+00 8.50083900e+00 | -4.39456105e+00 5.14137502e+00 8.50083900e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -0.303421363097 2^p V(r_1,...,r_N) = -0.303421363097 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 -1.18227834e+01 -1.46290392e+01 -1.87250427e+01 | -1.18227834e+01 -1.46290392e+01 -1.87250427e+01 1 7.18427872e+00 4.62629064e+00 -8.72685162e+00 | 7.18427872e+00 4.62629064e+00 -8.72685162e+00 2 1.64476057e+01 -1.57890196e+01 4.31830225e+00 | 1.64476057e+01 -1.57890196e+01 4.31830225e+00 3 -1.18091010e+01 2.57917682e+01 2.31335920e+01 | -1.18091010e+01 2.57917682e+01 2.31335920e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2.07824514466 2^p V(r_1,...,r_N) = 2.07824514466 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 -2.55140839e+01 -2.39834004e+01 -1.71390380e+01 | -2.55140839e+01 -2.39834004e+01 -1.71390380e+01 1 2.02695206e+01 1.77387494e+01 -9.10133056e+00 | 2.02695206e+01 1.77387494e+01 -9.10133056e+00 2 1.48263409e+01 -1.24131208e+01 8.03096949e+00 | 1.48263409e+01 -1.24131208e+01 8.03096949e+00 3 -9.58177762e+00 1.86577717e+01 1.82093991e+01 | -9.58177762e+00 1.86577717e+01 1.82093991e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.47405647819 2^p V(r_1,...,r_N) = -8.47405647819 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 -3.42340874e+00 -4.05688249e+00 -2.28671884e+00 | -3.42340874e+00 -4.05688249e+00 -2.28671884e+00 1 5.94512933e+00 7.09596692e+00 -6.72296687e+00 | 5.94512933e+00 7.09596692e+00 -6.72296687e+00 2 3.87829604e+00 -6.73715114e+00 4.65591775e+00 | 3.87829604e+00 -6.73715114e+00 4.65591775e+00 3 -6.40001662e+00 3.69806671e+00 4.35376795e+00 | -6.40001662e+00 3.69806671e+00 4.35376795e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.24113884827 2^p V(r_1,...,r_N) = -8.24113884827 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 -8.35306171e+00 -8.96800676e+00 -4.12150812e+00 | -8.35306171e+00 -8.96800676e+00 -4.12150812e+00 1 7.93449737e+00 8.90248787e+00 -3.41784271e+00 | 7.93449737e+00 8.90248787e+00 -3.41784271e+00 2 3.24250476e+00 -9.88568918e-01 3.83066341e+00 | 3.24250476e+00 -9.88568918e-01 3.83066341e+00 3 -2.82394042e+00 1.05408781e+00 3.70868742e+00 | -2.82394042e+00 1.05408781e+00 3.70868742e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.55636065982 2^p V(r_1,...,r_N) = -9.55636065982 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 -1.77582649e+00 -4.96090858e+00 -5.55657265e+00 | -1.77582649e+00 -4.96090858e+00 -5.55657265e+00 1 1.84271562e+00 3.72383718e+00 -2.63703711e+00 | 1.84271562e+00 3.72383718e+00 -2.63703711e+00 2 2.42586823e+00 -2.74032736e+00 3.71351241e+00 | 2.42586823e+00 -2.74032736e+00 3.71351241e+00 3 -2.49275735e+00 3.97739876e+00 4.48009735e+00 | -2.49275735e+00 3.97739876e+00 4.48009735e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.65794146444 2^p V(r_1,...,r_N) = -7.65794146444 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 -4.09000297e+00 -8.73566899e+00 -5.64618880e+00 | -4.09000297e+00 -8.73566899e+00 -5.64618880e+00 1 1.13735079e+01 5.10769023e+00 -5.56578883e+00 | 1.13735079e+01 5.10769023e+00 -5.56578883e+00 2 1.99776805e-01 -5.14645727e-01 1.38660429e-01 | 1.99776805e-01 -5.14645727e-01 1.38660429e-01 3 -7.48328173e+00 4.14262449e+00 1.10733172e+01 | -7.48328173e+00 4.14262449e+00 1.10733172e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -11.0130204164 2^p V(r_1,...,r_N) = -11.0130204164 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 -9.99572995e-01 -3.06537002e+00 -1.93211080e+00 | -9.99572995e-01 -3.06537002e+00 -1.93211080e+00 1 3.41401554e+00 1.42932425e+00 -2.14870337e+00 | 3.41401554e+00 1.42932425e+00 -2.14870337e+00 2 -4.58302364e-01 -4.79456648e-01 4.25010928e-01 | -4.58302364e-01 -4.79456648e-01 4.25010928e-01 3 -1.95614018e+00 2.11550242e+00 3.65580325e+00 | -1.95614018e+00 2.11550242e+00 3.65580325e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 3.53466045793 2^p V(r_1,...,r_N) = 3.53466045793 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 -1.01479279e+01 -1.48285405e+01 -1.12793123e+01 | -1.01479279e+01 -1.48285405e+01 -1.12793123e+01 1 6.40682847e+00 8.78355958e+00 -8.49538358e+00 | 6.40682847e+00 8.78355958e+00 -8.49538358e+00 2 4.84489367e+01 -2.90669642e+01 1.13143557e+01 | 4.84489367e+01 -2.90669642e+01 1.13143557e+01 3 -4.47078373e+01 3.51119452e+01 8.46034016e+00 | -4.47078373e+01 3.51119452e+01 8.46034016e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 31.4636936115 2^p V(r_1,...,r_N) = 31.4636936115 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 -9.29805218e+01 -1.99564179e+01 -8.97514487e+01 | -9.29805218e+01 -1.99564179e+01 -8.97514487e+01 1 2.76869925e+01 2.05734631e+01 -3.28364625e+01 | 2.76869925e+01 2.05734631e+01 -3.28364625e+01 2 9.11630889e+01 -1.79488533e+01 9.35938826e+01 | 9.11630889e+01 -1.79488533e+01 9.35938826e+01 3 -2.58695596e+01 1.73318081e+01 2.89940286e+01 | -2.58695596e+01 1.73318081e+01 2.89940286e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 40.2892583695 2^p V(r_1,...,r_N) = 40.2892583695 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 -3.41884120e+01 -3.99139249e+01 -5.24915634e+01 | -3.41884120e+01 -3.99139249e+01 -5.24915634e+01 1 5.60685293e+01 5.32074900e+01 -5.59441778e+01 | 5.60685293e+01 5.32074900e+01 -5.59441778e+01 2 4.86895151e+01 -7.95957793e+01 5.73727193e+01 | 4.86895151e+01 -7.95957793e+01 5.73727193e+01 3 -7.05696324e+01 6.63022143e+01 5.10630220e+01 | -7.05696324e+01 6.63022143e+01 5.10630220e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 8.51848667088 2^p V(r_1,...,r_N) = 8.51848667088 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 -2.71186603e+01 -3.73272827e+01 -5.10448726e+01 | -2.71186603e+01 -3.73272827e+01 -5.10448726e+01 1 8.52746389e+00 1.37391915e+01 -8.79035301e+00 | 8.52746389e+00 1.37391915e+01 -8.79035301e+00 2 3.48594652e+01 -1.00120669e+01 2.37009431e+01 | 3.48594652e+01 -1.00120669e+01 2.37009431e+01 3 -1.62682687e+01 3.36001582e+01 3.61342825e+01 | -1.62682687e+01 3.36001582e+01 3.61342825e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -7.62229443064 2^p V(r_1,...,r_N) = -7.62229443064 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 -1.43568847e+01 -1.06673556e+01 -5.95343727e+00 | -1.43568847e+01 -1.06673556e+01 -5.95343727e+00 1 9.66107321e+00 1.35400307e+01 -7.32564133e+00 | 9.66107321e+00 1.35400307e+01 -7.32564133e+00 2 7.52523817e+00 -4.80792784e+00 9.37833783e+00 | 7.52523817e+00 -4.80792784e+00 9.37833783e+00 3 -2.82942665e+00 1.93525277e+00 3.90074076e+00 | -2.82942665e+00 1.93525277e+00 3.90074076e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 13.9082566385 2^p V(r_1,...,r_N) = 13.9082566385 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 -2.71613078e+01 -2.49264437e+01 -1.40612233e+01 | -2.71613078e+01 -2.49264437e+01 -1.40612233e+01 1 3.17401971e+01 4.44799159e+01 -5.41528905e+01 | 3.17401971e+01 4.44799159e+01 -5.41528905e+01 2 2.13707876e+01 -3.86227615e+01 3.15395532e+01 | 2.13707876e+01 -3.86227615e+01 3.15395532e+01 3 -2.59496770e+01 1.90692893e+01 3.66745606e+01 | -2.59496770e+01 1.90692893e+01 3.66745606e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTT (Configuration in file "config-Pt-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.35399089772 2^p V(r_1,...,r_N) = -6.35399089772 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 -2.29695988e+01 -3.06303221e+01 -2.04814478e+01 | -2.29695988e+01 -3.06303221e+01 -2.04814478e+01 1 3.23516291e+01 2.45333923e+01 -1.89041514e+01 | 3.23516291e+01 2.45333923e+01 -1.89041514e+01 2 7.96612382e+00 -1.24170727e+01 1.35725756e+01 | 7.96612382e+00 -1.24170727e+01 1.35725756e+01 3 -1.73481541e+01 1.85140025e+01 2.58130236e+01 | -1.73481541e+01 1.85140025e+01 2.58130236e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTF (Configuration in file "config-Pt-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -6.74027872784 2^p V(r_1,...,r_N) = -6.74027872784 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 -1.61583221e+01 -1.88019021e+01 -1.46530685e+01 | -1.61583221e+01 -1.88019021e+01 -1.46530685e+01 1 2.20757268e+01 1.83378229e+01 -1.39387388e+01 | 2.20757268e+01 1.83378229e+01 -1.39387388e+01 2 2.40531436e+01 -2.57261680e+01 5.73973076e+00 | 2.40531436e+01 -2.57261680e+01 5.73973076e+00 3 -2.99705484e+01 2.61902472e+01 2.28520766e+01 | -2.99705484e+01 2.61902472e+01 2.28520766e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFT (Configuration in file "config-Pt-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -13.0401216003 2^p V(r_1,...,r_N) = -13.0401216003 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 -4.35058804e+00 -2.18718293e+01 -2.41823571e+01 | -4.35058804e+00 -2.18718293e+01 -2.41823571e+01 1 6.15085866e+00 7.02296052e+00 -4.35234347e+00 | 6.15085866e+00 7.02296052e+00 -4.35234347e+00 2 3.78142671e+00 -4.91042445e+00 5.01316939e+00 | 3.78142671e+00 -4.91042445e+00 5.01316939e+00 3 -5.58169734e+00 1.97592932e+01 2.35215312e+01 | -5.58169734e+00 1.97592932e+01 2.35215312e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFF (Configuration in file "config-Pt-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -16.6352695404 2^p V(r_1,...,r_N) = -16.6352695404 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 -4.40118545e+00 -4.12283685e+00 -8.49227695e+00 | -4.40118545e+00 -4.12283685e+00 -8.49227695e+00 1 2.71197375e+00 4.37370762e+00 -4.13158038e+00 | 2.71197375e+00 4.37370762e+00 -4.13158038e+00 2 8.96231242e+00 -8.88655123e+00 7.61843783e+00 | 8.96231242e+00 -8.88655123e+00 7.61843783e+00 3 -7.27310072e+00 8.63568046e+00 5.00541950e+00 | -7.27310072e+00 8.63568046e+00 5.00541950e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTT (Configuration in file "config-Pt-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -1.74215955659 2^p V(r_1,...,r_N) = -1.74215955659 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 -2.70634284e+01 -3.42569325e+01 -6.89504269e+00 | -2.70634284e+01 -3.42569325e+01 -6.89504269e+00 1 3.89776831e+01 2.31031035e+01 -4.45852937e+01 | 3.89776831e+01 2.31031035e+01 -4.45852937e+01 2 1.68792319e+01 -7.66090758e+00 2.12871880e+01 | 1.68792319e+01 -7.66090758e+00 2.12871880e+01 3 -2.87934865e+01 1.88147365e+01 3.01931484e+01 | -2.87934865e+01 1.88147365e+01 3.01931484e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTF (Configuration in file "config-Pt-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.65747337681 2^p V(r_1,...,r_N) = -3.65747337681 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 -1.09798739e+01 -8.19102354e+00 -1.63888467e+01 | -1.09798739e+01 -8.19102354e+00 -1.63888467e+01 1 7.00455626e+00 1.91459183e+01 -1.63174896e+01 | 7.00455626e+00 1.91459183e+01 -1.63174896e+01 2 4.48202918e+01 -3.81404041e+01 2.26987136e+01 | 4.48202918e+01 -3.81404041e+01 2.26987136e+01 3 -4.08449741e+01 2.71855093e+01 1.00076227e+01 | -4.08449741e+01 2.71855093e+01 1.00076227e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FFT (Configuration in file "config-Pt-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -18.381746617 2^p V(r_1,...,r_N) = -18.381746617 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 1.87898299e+00 1.71263722e+00 2.11795471e+00 | 1.87898299e+00 1.71263722e+00 2.11795471e+00 1 -1.67145207e+00 -1.12355666e+00 8.95710016e-01 | -1.67145207e+00 -1.12355666e+00 8.95710016e-01 2 -1.69632323e+00 1.28811476e+00 -1.24031618e+00 | -1.69632323e+00 1.28811476e+00 -1.24031618e+00 3 1.48879231e+00 -1.87719532e+00 -1.77334855e+00 | 1.48879231e+00 -1.87719532e+00 -1.77334855e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = TTT (Configuration in file "config-AgAlAuCuNiPdPt-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 194.058337146 2^p V(r_1,...,r_N) = 194.058337146 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 -8.18751033e+00 -1.15254154e+01 -1.30286432e+01 | -8.18751033e+00 -1.15254154e+01 -1.30286432e+01 1 1.20161864e+01 -7.15585668e+00 -1.67307062e+01 | 1.20161864e+01 -7.15585668e+00 -1.67307062e+01 2 1.50710761e+01 -5.20492086e+01 -4.29245315e+01 | 1.50710761e+01 -5.20492086e+01 -4.29245315e+01 3 -5.90783748e+01 3.32207518e+01 -3.47149437e+01 | -5.90783748e+01 3.32207518e+01 -3.47149437e+01 4 -1.59199839e+01 -1.90271129e+01 -6.90362611e+00 | -1.59199839e+01 -1.90271129e+01 -6.90362611e+00 5 1.38750435e+01 2.25590515e+01 -4.50402603e+01 | 1.38750435e+01 2.25590515e+01 -4.50402603e+01 6 1.29636404e+01 -2.56029429e+01 2.91766711e+01 | 1.29636404e+01 -2.56029429e+01 2.91766711e+01 7 2.31308717e+01 -1.64633190e+01 -2.66663974e+00 | 2.31308717e+01 -1.64633190e+01 -2.66663974e+00 8 -2.86697339e+01 -2.12438670e+01 -5.13053830e+01 | -2.86697339e+01 -2.12438670e+01 -5.13053830e+01 9 -4.26359225e+00 1.59719597e+01 -1.80709759e+01 | -4.26359225e+00 1.59719597e+01 -1.80709759e+01 10 -4.36344818e+01 -4.19957256e+01 1.54756645e+01 | -4.36344818e+01 -4.19957256e+01 1.54756645e+01 11 -1.81569047e+01 3.62644836e+01 2.56088736e+01 | -1.81569047e+01 3.62644836e+01 2.56088736e+01 12 -3.01199631e+01 -5.36674465e+01 -6.12987300e+01 | -3.01199631e+01 -5.36674465e+01 -6.12987300e+01 13 6.30350804e+01 5.88879585e+01 -1.51210689e+01 | 6.30350804e+01 5.88879585e+01 -1.51210689e+01 14 2.40034245e+01 6.54243558e+00 1.48920922e+01 | 2.40034245e+01 6.54243558e+00 1.48920922e+01 15 2.72780935e+01 9.43037737e+01 4.69949920e+01 | 2.72780935e+01 9.43037737e+01 4.69949920e+01 16 -4.38382620e+01 -6.10838649e+01 1.06934693e+01 | -4.38382620e+01 -6.10838649e+01 1.06934693e+01 17 4.88808224e+01 4.67771340e+01 6.21407776e+01 | 4.88808224e+01 4.67771340e+01 6.21407776e+01 18 1.59693937e+01 -1.73182582e+01 1.98496707e+01 | 1.59693937e+01 -1.73182582e+01 1.98496707e+01 19 -2.29084323e+01 8.76533441e+00 3.97049997e+01 | -2.29084323e+01 8.76533441e+00 3.97049997e+01 20 1.88921803e+01 -1.39594779e+01 1.15019758e+01 | 1.88921803e+01 -1.39594779e+01 1.15019758e+01 21 5.04497458e+00 -1.76346320e+01 1.55986863e+01 | 5.04497458e+00 -1.76346320e+01 1.55986863e+01 22 4.87868118e+00 -2.76010079e+00 6.28584746e-01 | 4.87868118e+00 -2.76010079e+00 6.28584746e-01 23 -4.76325061e+00 9.74936587e-01 3.86993697e+00 | -4.76325061e+00 9.74936587e-01 3.86993697e+00 24 -1.97521872e+01 5.50457390e+00 -2.98902693e+01 | -1.97521872e+01 5.50457390e+00 -2.98902693e+01 25 3.01447670e+00 1.42442104e+01 -1.68128497e+01 | 3.01447670e+00 1.42442104e+01 -1.68128497e+01 26 3.81188883e+01 -3.96217191e+01 1.61645288e+01 | 3.81188883e+01 -3.96217191e+01 1.61645288e+01 27 -3.98237886e+01 5.07531347e+01 2.46934966e+01 | -3.98237886e+01 5.07531347e+01 2.46934966e+01 28 -3.16277017e+00 -9.45891972e+00 4.17361204e-01 | -3.16277017e+00 -9.45891972e+00 4.17361204e-01 29 1.78890111e+01 1.24665497e+01 -1.91241935e+01 | 1.78890111e+01 1.24665497e+01 -1.91241935e+01 30 1.21542502e+01 -5.79493265e+00 1.18261246e+01 | 1.21542502e+01 -5.79493265e+00 1.18261246e+01 31 -1.39368594e+01 9.12651168e+00 2.43949156e+01 | -1.39368594e+01 9.12651168e+00 2.43949156e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = TTF (Configuration in file "config-AgAlAuCuNiPdPt-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 178.02050131 2^p V(r_1,...,r_N) = 178.02050131 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 -3.67734527e+00 -1.82215664e+00 -3.08298363e+00 | -3.67734527e+00 -1.82215664e+00 -3.08298363e+00 1 1.98599609e+00 -1.51160148e+01 -3.19971549e+00 | 1.98599609e+00 -1.51160148e+01 -3.19971549e+00 2 -2.40959795e+01 -3.33095908e+01 -5.65435487e-01 | -2.40959795e+01 -3.33095908e+01 -5.65435487e-01 3 -1.12252910e+01 -1.02998621e+01 -1.82240745e+01 | -1.12252910e+01 -1.02998621e+01 -1.82240745e+01 4 -1.05588168e+01 -1.80820873e+01 -2.95798653e+01 | -1.05588168e+01 -1.80820873e+01 -2.95798653e+01 5 7.64134459e+01 1.14251186e+01 -4.30221125e+01 | 7.64134459e+01 1.14251186e+01 -4.30221125e+01 6 2.23383343e+01 -4.83474004e+01 2.57849404e+01 | 2.23383343e+01 -4.83474004e+01 2.57849404e+01 7 -1.88333814e+01 -7.33246655e+00 7.35863289e+01 | -1.88333814e+01 -7.33246655e+00 7.35863289e+01 8 -1.57480630e+01 1.09785657e+01 -5.79378664e+00 | -1.57480630e+01 1.09785657e+01 -5.79378664e+00 9 -5.81196097e+00 3.49265311e+00 -1.03630076e+01 | -5.81196097e+00 3.49265311e+00 -1.03630076e+01 10 8.16036387e+01 -3.09268072e+01 -5.45893044e+01 | 8.16036387e+01 -3.09268072e+01 -5.45893044e+01 11 -5.25062544e+01 3.87560272e+01 -2.53572568e+01 | -5.25062544e+01 3.87560272e+01 -2.53572568e+01 12 -3.49413116e+01 6.05884318e+01 -6.31686206e+01 | -3.49413116e+01 6.05884318e+01 -6.31686206e+01 13 2.45834143e+01 7.84025791e+00 -2.16911379e+01 | 2.45834143e+01 7.84025791e+00 -2.16911379e+01 14 3.25690700e+01 5.98172761e+00 -1.40618272e+01 | 3.25690700e+01 5.98172761e+00 -1.40618272e+01 15 -8.97896250e+00 3.21472155e+01 2.29661990e+01 | -8.97896250e+00 3.21472155e+01 2.29661990e+01 16 -2.06928038e+01 -5.78936694e+01 -3.92903986e+01 | -2.06928038e+01 -5.78936694e+01 -3.92903986e+01 17 4.61030342e+01 2.17227420e+01 -2.34291523e+01 | 4.61030342e+01 2.17227420e+01 -2.34291523e+01 18 9.33437508e+00 -3.01057716e+01 3.10082127e+01 | 9.33437508e+00 -3.01057716e+01 3.10082127e+01 19 -4.22755158e+01 3.49045474e+01 6.02461385e+01 | -4.22755158e+01 3.49045474e+01 6.02461385e+01 20 4.69250588e+00 -1.29907595e+01 -6.26750964e+00 | 4.69250588e+00 -1.29907595e+01 -6.26750964e+00 21 7.90163177e+00 -2.98400856e+01 -1.52934445e+01 | 7.90163177e+00 -2.98400856e+01 -1.52934445e+01 22 1.43978968e+01 -1.17431034e+01 1.02104776e+01 | 1.43978968e+01 -1.17431034e+01 1.02104776e+01 23 -9.08266595e+00 9.69743596e+00 9.27698696e+00 | -9.08266595e+00 9.69743596e+00 9.27698696e+00 24 -6.59318605e+01 9.77671785e-02 5.41711901e+01 | -6.59318605e+01 9.77671785e-02 5.41711901e+01 25 1.76749524e+01 3.01110467e+01 2.13918984e+01 | 1.76749524e+01 3.01110467e+01 2.13918984e+01 26 6.02745547e+00 -5.77282731e+00 1.12570702e+01 | 6.02745547e+00 -5.77282731e+00 1.12570702e+01 27 -1.54640536e+01 8.45532144e+00 1.07581426e+01 | -1.54640536e+01 8.45532144e+00 1.07581426e+01 28 -4.44437510e+01 -2.64525366e+00 -2.03577469e+01 | -4.44437510e+01 -2.64525366e+00 -2.03577469e+01 29 1.13336186e+01 1.23999662e+01 -4.16168435e+00 | 1.13336186e+01 1.23999662e+01 -4.16168435e+00 30 3.50955422e+01 8.65694174e+00 5.14288004e+01 | 3.50955422e+01 8.65694174e+00 5.14288004e+01 31 -7.78689471e+00 1.89720901e+01 1.94126785e+01 | -7.78689471e+00 1.89720901e+01 1.94126785e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = TFT (Configuration in file "config-AgAlAuCuNiPdPt-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 170.181074923 2^p V(r_1,...,r_N) = 170.181074923 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -5.30308111e+00 -6.93143143e+00 -5.88334216e+00 | -5.30308111e+00 -6.93143143e+00 -5.88334216e+00 1 2.92774215e+01 -4.40381222e+00 -2.31636010e+01 | 2.92774215e+01 -4.40381222e+00 -2.31636010e+01 2 4.86180182e-01 -3.40804257e+01 -1.82513045e+01 | 4.86180182e-01 -3.40804257e+01 -1.82513045e+01 3 -4.89235983e+01 -4.41172017e+01 2.19996702e+01 | -4.89235983e+01 -4.41172017e+01 2.19996702e+01 4 -5.60451756e+00 -6.00420829e+00 -4.94708748e+00 | -5.60451756e+00 -6.00420829e+00 -4.94708748e+00 5 1.12193033e+01 -3.81121019e+01 -4.46788728e+01 | 1.12193033e+01 -3.81121019e+01 -4.46788728e+01 6 1.16274510e+01 -5.15374407e+00 -6.00484298e+00 | 1.16274510e+01 -5.15374407e+00 -6.00484298e+00 7 2.95186246e+00 1.99870022e+00 -1.17097451e+01 | 2.95186246e+00 1.99870022e+00 -1.17097451e+01 8 -1.51661446e+01 2.25332155e+01 -3.54932285e+01 | -1.51661446e+01 2.25332155e+01 -3.54932285e+01 9 -4.23725831e+00 1.06064738e+01 -1.24616367e+01 | -4.23725831e+00 1.06064738e+01 -1.24616367e+01 10 3.61779101e+01 3.27148026e+01 -1.00181650e+01 | 3.61779101e+01 3.27148026e+01 -1.00181650e+01 11 -6.55905480e+00 7.01898390e+00 9.81692096e-01 | -6.55905480e+00 7.01898390e+00 9.81692096e-01 12 -1.72598251e+01 -1.88282901e+01 -3.97359679e+01 | -1.72598251e+01 -1.88282901e+01 -3.97359679e+01 13 4.43581622e+01 1.99780300e+01 -2.71774094e+01 | 4.43581622e+01 1.99780300e+01 -2.71774094e+01 14 4.60131269e+01 2.01312597e+01 2.20032140e+01 | 4.60131269e+01 2.01312597e+01 2.20032140e+01 15 -4.29581572e+01 3.94620247e+01 2.50232593e+01 | -4.29581572e+01 3.94620247e+01 2.50232593e+01 16 -1.80783840e+01 -1.19606054e+01 -1.19004690e+01 | -1.80783840e+01 -1.19606054e+01 -1.19004690e+01 17 -2.09026870e+01 3.26076752e+01 4.07416347e+00 | -2.09026870e+01 3.26076752e+01 4.07416347e+00 18 -8.03821870e+00 -3.10223532e+01 3.41284821e+01 | -8.03821870e+00 -3.10223532e+01 3.41284821e+01 19 -8.74983387e+00 1.29534548e+01 9.73939970e+00 | -8.74983387e+00 1.29534548e+01 9.73939970e+00 20 -3.15502938e+01 -4.67730249e+01 -6.37102055e+01 | -3.15502938e+01 -4.67730249e+01 -6.37102055e+01 21 2.06099083e+01 -2.94533267e+01 -4.04660141e+01 | 2.06099083e+01 -2.94533267e+01 -4.04660141e+01 22 7.21121483e+01 -1.27797910e+01 5.83440385e+01 | 7.21121483e+01 -1.27797910e+01 5.83440385e+01 23 8.63489465e+00 3.39697612e+01 3.80384265e+01 | 8.63489465e+00 3.39697612e+01 3.80384265e+01 24 -2.09057529e+01 4.70020528e+00 2.80581051e+01 | -2.09057529e+01 4.70020528e+00 2.80581051e+01 25 -5.55049254e+00 1.92257057e+01 -1.55473817e+01 | -5.55049254e+00 1.92257057e+01 -1.55473817e+01 26 -4.19323917e+01 -4.10407979e+01 2.20440998e+01 | -4.19323917e+01 -4.10407979e+01 2.20440998e+01 27 -5.95774038e+00 4.36191634e+00 1.78772625e+00 | -5.95774038e+00 4.36191634e+00 1.78772625e+00 28 -3.19619196e+01 -1.42685988e+01 3.05348079e+01 | -3.19619196e+01 -1.42685988e+01 3.05348079e+01 29 1.88616305e+01 1.46874404e+01 9.53356793e+00 | 1.88616305e+01 1.46874404e+01 9.53356793e+00 30 2.07959084e-01 2.94321515e+01 5.04044837e+01 | 2.07959084e-01 2.94321515e+01 5.04044837e+01 31 3.71013928e+01 3.85479128e+01 1.44541371e+01 | 3.71013928e+01 3.85479128e+01 1.44541371e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = TFF (Configuration in file "config-AgAlAuCuNiPdPt-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 144.791667 2^p V(r_1,...,r_N) = 144.791667 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 -1.75622584e+01 -6.87234253e+00 -2.05020088e+01 | -1.75622584e+01 -6.87234253e+00 -2.05020088e+01 1 -1.38062780e+00 -1.39770319e+01 -2.40354092e+01 | -1.38062780e+00 -1.39770319e+01 -2.40354092e+01 2 2.15833645e+01 -3.12133988e+01 -1.84527122e+01 | 2.15833645e+01 -3.12133988e+01 -1.84527122e+01 3 -5.89720787e+01 -2.44299111e+01 -5.57353744e+00 | -5.89720787e+01 -2.44299111e+01 -5.57353744e+00 4 -5.37034583e+00 -1.54296144e+01 -1.46707581e+01 | -5.37034583e+00 -1.54296144e+01 -1.46707581e+01 5 1.29498597e+01 6.98574952e+00 -1.22061757e+01 | 1.29498597e+01 6.98574952e+00 -1.22061757e+01 6 1.20730114e+01 -2.19342172e+01 -1.21629252e+00 | 1.20730114e+01 -2.19342172e+01 -1.21629252e+00 7 1.92223980e+01 3.16143892e+01 -5.39292107e+01 | 1.92223980e+01 3.16143892e+01 -5.39292107e+01 8 -2.31620040e+01 -8.32788863e+00 -1.84199242e+01 | -2.31620040e+01 -8.32788863e+00 -1.84199242e+01 9 -1.82583761e+01 4.74633735e+01 -3.69528496e+01 | -1.82583761e+01 4.74633735e+01 -3.69528496e+01 10 3.30958483e+01 8.67744940e+00 3.42983818e+01 | 3.30958483e+01 8.67744940e+00 3.42983818e+01 11 -1.96024882e+01 2.47114836e+01 6.40651496e+00 | -1.96024882e+01 2.47114836e+01 6.40651496e+00 12 2.94923728e+01 -8.42455184e+01 -9.18778592e+01 | 2.94923728e+01 -8.42455184e+01 -9.18778592e+01 13 1.34803471e+01 1.01201906e+01 -8.30032272e+00 | 1.34803471e+01 1.01201906e+01 -8.30032272e+00 14 9.96298354e+00 2.48867195e+01 -1.60949414e+01 | 9.96298354e+00 2.48867195e+01 -1.60949414e+01 15 6.81994998e+00 8.44961574e+01 7.59760138e+01 | 6.81994998e+00 8.44961574e+01 7.59760138e+01 16 -2.23319663e+01 -7.87225131e+00 1.99761726e+01 | -2.23319663e+01 -7.87225131e+00 1.99761726e+01 17 -1.80555379e+01 2.52694218e+01 4.41665885e+01 | -1.80555379e+01 2.52694218e+01 4.41665885e+01 18 4.53048032e-01 -3.36033829e+00 1.15806216e+01 | 4.53048032e-01 -3.36033829e+00 1.15806216e+01 19 -7.18690531e+00 -2.21362808e+00 5.02004437e+00 | -7.18690531e+00 -2.21362808e+00 5.02004437e+00 20 1.03938142e+01 -4.85517249e+01 3.65353018e+01 | 1.03938142e+01 -4.85517249e+01 3.65353018e+01 21 1.96247932e+01 -1.07607046e+01 2.43461267e+01 | 1.96247932e+01 -1.07607046e+01 2.43461267e+01 22 9.74898127e+00 -1.21571515e+01 9.13431579e+00 | 9.74898127e+00 -1.21571515e+01 9.13431579e+00 23 -7.75532891e+00 3.00777291e+00 6.79754559e+00 | -7.75532891e+00 3.00777291e+00 6.79754559e+00 24 -8.84383870e+00 5.40749392e+00 1.14445558e+01 | -8.84383870e+00 5.40749392e+00 1.14445558e+01 25 -1.03900878e+01 5.02243494e+01 -3.13667773e+01 | -1.03900878e+01 5.02243494e+01 -3.13667773e+01 26 -6.58134398e+00 -3.68746082e+01 3.34058506e+01 | -6.58134398e+00 -3.68746082e+01 3.34058506e+01 27 -7.88765353e+00 2.89958146e+00 6.80168703e+00 | -7.88765353e+00 2.89958146e+00 6.80168703e+00 28 -4.22916175e+00 -3.66930354e+01 6.08514858e-01 | -4.22916175e+00 -3.66930354e+01 6.08514858e-01 29 2.78086553e+01 3.39958671e+01 -1.02774493e+00 | 2.78086553e+01 3.39958671e+01 -1.02774493e+00 30 1.40402757e+01 -6.60259767e+00 8.62423435e+00 | 1.40402757e+01 -6.60259767e+00 8.62423435e+00 31 -3.17969998e+00 1.17559634e+01 1.95040538e+01 | -3.17969998e+00 1.17559634e+01 1.95040538e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = FTT (Configuration in file "config-AgAlAuCuNiPdPt-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 124.286279429 2^p V(r_1,...,r_N) = 124.286279429 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 -1.59716285e+01 -6.04792309e+00 -2.15740568e+01 | -1.59716285e+01 -6.04792309e+00 -2.15740568e+01 1 -6.84583417e+00 -7.74120879e+00 -4.25780827e+01 | -6.84583417e+00 -7.74120879e+00 -4.25780827e+01 2 1.89264785e+01 -2.08081851e+01 1.43286163e+01 | 1.89264785e+01 -2.08081851e+01 1.43286163e+01 3 -2.37381479e+01 1.37558732e+01 -4.94664540e+00 | -2.37381479e+01 1.37558732e+01 -4.94664540e+00 4 -1.82740437e+00 -1.84932517e+01 -1.28124548e+01 | -1.82740437e+00 -1.84932517e+01 -1.28124548e+01 5 2.10120059e+01 -5.21089486e+00 -2.71767651e+01 | 2.10120059e+01 -5.21089486e+00 -2.71767651e+01 6 1.23112997e+01 -9.02119412e+00 4.92527134e-01 | 1.23112997e+01 -9.02119412e+00 4.92527134e-01 7 -1.43030933e+01 -9.46755160e+00 1.18479898e+01 | -1.43030933e+01 -9.46755160e+00 1.18479898e+01 8 -5.76993994e+00 -2.49269705e+00 -2.01496989e+00 | -5.76993994e+00 -2.49269705e+00 -2.01496989e+00 9 9.20131928e-01 8.78134470e+00 -1.52655085e+01 | 9.20131928e-01 8.78134470e+00 -1.52655085e+01 10 -1.68668993e+01 1.87318763e+01 2.49452934e+01 | -1.68668993e+01 1.87318763e+01 2.49452934e+01 11 -7.94270121e+00 3.87864152e+00 4.66168627e+00 | -7.94270121e+00 3.87864152e+00 4.66168627e+00 12 -2.09050958e+01 -5.75509579e+00 -5.30834835e+01 | -2.09050958e+01 -5.75509579e+00 -5.30834835e+01 13 1.75220581e+01 1.75437803e+01 -4.30385476e+00 | 1.75220581e+01 1.75437803e+01 -4.30385476e+00 14 6.05713076e+01 2.00596009e+01 3.40691507e+00 | 6.05713076e+01 2.00596009e+01 3.40691507e+00 15 8.45868676e+00 8.04671551e+01 -6.24415214e+01 | 8.45868676e+00 8.04671551e+01 -6.24415214e+01 16 -5.08980811e+01 -3.40221060e+01 -2.67862821e+01 | -5.08980811e+01 -3.40221060e+01 -2.67862821e+01 17 1.30383768e+01 4.38755349e+01 -3.19367774e+01 | 1.30383768e+01 4.38755349e+01 -3.19367774e+01 18 5.29136628e+01 -3.81416923e+01 6.27115526e+01 | 5.29136628e+01 -3.81416923e+01 6.27115526e+01 19 -1.84272104e+01 2.17822444e+01 1.80068255e+01 | -1.84272104e+01 2.17822444e+01 1.80068255e+01 20 -5.79230060e+00 -1.82037360e+01 1.47713254e+01 | -5.79230060e+00 -1.82037360e+01 1.47713254e+01 21 1.08117508e+01 -7.50111923e+00 1.46860354e+01 | 1.08117508e+01 -7.50111923e+00 1.46860354e+01 22 2.53105078e+00 -5.22219666e+00 1.06629889e+01 | 2.53105078e+00 -5.22219666e+00 1.06629889e+01 23 2.35828867e+01 -3.02503390e+01 1.72825366e+00 | 2.35828867e+01 -3.02503390e+01 1.72825366e+00 24 -6.71759393e+00 -8.30332455e+00 -2.76217785e+00 | -6.71759393e+00 -8.30332455e+00 -2.76217785e+00 25 -4.75584348e+01 2.49185832e+01 2.39455668e+01 | -4.75584348e+01 2.49185832e+01 2.39455668e+01 26 -3.10935299e+01 1.93895490e+01 1.45306447e+01 | -3.10935299e+01 1.93895490e+01 1.45306447e+01 27 -4.67810411e+00 4.97782914e+00 1.05691135e+01 | -4.67810411e+00 4.97782914e+00 1.05691135e+01 28 1.65686193e+01 -7.28753193e+01 5.05377279e+01 | 1.65686193e+01 -7.28753193e+01 5.05377279e+01 29 1.91047918e+01 1.00574749e+01 -1.14054823e+01 | 1.91047918e+01 1.00574749e+01 -1.14054823e+01 30 1.36629550e+01 -1.38882322e+01 6.59268095e+00 | 1.36629550e+01 -1.38882322e+01 6.59268095e+00 31 -1.26000633e+01 2.52265797e+01 3.06623192e+01 | -1.26000633e+01 2.52265797e+01 3.06623192e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = FTF (Configuration in file "config-AgAlAuCuNiPdPt-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 133.161324337 2^p V(r_1,...,r_N) = 133.161324337 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 -1.72491980e+01 -9.38848433e+00 -1.22739802e+01 | -1.72491980e+01 -9.38848433e+00 -1.22739802e+01 1 9.29818490e+00 -1.61924075e+01 -2.68877575e+01 | 9.29818490e+00 -1.61924075e+01 -2.68877575e+01 2 1.12509453e+01 -1.58303515e+01 1.52835680e+01 | 1.12509453e+01 -1.58303515e+01 1.52835680e+01 3 -3.33337063e+01 5.55983606e+00 -3.68920495e+01 | -3.33337063e+01 5.55983606e+00 -3.68920495e+01 4 8.16840554e+00 -1.24448854e+01 -1.01890638e+01 | 8.16840554e+00 -1.24448854e+01 -1.01890638e+01 5 1.22824057e+01 1.23348913e+01 -5.23803023e+01 | 1.22824057e+01 1.23348913e+01 -5.23803023e+01 6 7.64133731e+00 -3.99657714e+01 2.64238158e+01 | 7.64133731e+00 -3.99657714e+01 2.64238158e+01 7 -1.53123950e+01 2.10195944e+01 -1.68659266e+01 | -1.53123950e+01 2.10195944e+01 -1.68659266e+01 8 -6.48311619e+01 -2.66533367e+01 -2.51520626e+01 | -6.48311619e+01 -2.66533367e+01 -2.51520626e+01 9 8.72935115e+01 2.15921704e+01 -5.43538270e+01 | 8.72935115e+01 2.15921704e+01 -5.43538270e+01 10 2.06188726e+01 1.37329806e+01 1.19730647e+01 | 2.06188726e+01 1.37329806e+01 1.19730647e+01 11 -5.10620145e+01 3.68618882e+01 6.45040620e+01 | -5.10620145e+01 3.68618882e+01 6.45040620e+01 12 -1.85540803e+01 -6.78055057e+00 -1.89962888e+01 | -1.85540803e+01 -6.78055057e+00 -1.89962888e+01 13 2.19844505e+01 1.11581143e+01 -3.20567853e+01 | 2.19844505e+01 1.11581143e+01 -3.20567853e+01 14 2.99367375e+01 2.83946131e+01 1.61208401e+01 | 2.99367375e+01 2.83946131e+01 1.61208401e+01 15 -1.77767039e+01 1.34828071e+01 2.25330063e+01 | -1.77767039e+01 1.34828071e+01 2.25330063e+01 16 -1.60790449e+01 -2.19632856e+01 3.34552350e+00 | -1.60790449e+01 -2.19632856e+01 3.34552350e+00 17 3.80044069e+01 1.61027158e+01 1.13470859e+01 | 3.80044069e+01 1.61027158e+01 1.13470859e+01 18 6.37920326e+00 -2.30519720e+01 2.23557517e+01 | 6.37920326e+00 -2.30519720e+01 2.23557517e+01 19 -1.22948864e+01 -6.09975086e+00 1.52859712e+01 | -1.22948864e+01 -6.09975086e+00 1.52859712e+01 20 -9.18208795e+00 -3.50111079e+01 1.10401097e+01 | -9.18208795e+00 -3.50111079e+01 1.10401097e+01 21 3.81532424e+01 -2.25466894e+01 1.30348117e+01 | 3.81532424e+01 -2.25466894e+01 1.30348117e+01 22 6.93023438e+00 -7.80152785e+00 9.22663688e+00 | 6.93023438e+00 -7.80152785e+00 9.22663688e+00 23 -6.61026881e+00 -1.27836002e+01 1.84184414e+01 | -6.61026881e+00 -1.27836002e+01 1.84184414e+01 24 -2.12758876e+01 2.54287973e+01 7.94619125e+00 | -2.12758876e+01 2.54287973e+01 7.94619125e+00 25 -6.07087765e+00 1.32835893e+01 -5.13720612e+00 | -6.07087765e+00 1.32835893e+01 -5.13720612e+00 26 4.19474706e+00 4.90068128e-01 1.09472509e+01 | 4.19474706e+00 4.90068128e-01 1.09472509e+01 27 -8.60899816e+00 3.77049205e+00 6.04369824e+00 | -8.60899816e+00 3.77049205e+00 6.04369824e+00 28 -3.43970075e+01 1.28058440e+01 -2.17097747e+01 | -3.43970075e+01 1.28058440e+01 -2.17097747e+01 29 2.61043276e+01 2.83818893e+01 -1.85639003e+01 | 2.61043276e+01 2.83818893e+01 -1.85639003e+01 30 2.22615396e+01 -1.92386109e+01 2.58213858e+01 | 2.22615396e+01 -1.92386109e+01 2.58213858e+01 31 -1.78642333e+01 1.13520409e+01 1.98077096e+01 | -1.78642333e+01 1.13520409e+01 1.98077096e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ag Al Au Cu Ni Pd Pt, PBC = FFT (Configuration in file "config-AgAlAuCuNiPdPt-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 152.565774836 2^p V(r_1,...,r_N) = 152.565774836 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 -2.43966330e+01 -1.97246002e+01 -2.69125638e+01 | -2.43966330e+01 -1.97246002e+01 -2.69125638e+01 1 6.81691277e+00 -1.61569588e+01 -3.83187907e+01 | 6.81691277e+00 -1.61569588e+01 -3.83187907e+01 2 2.61288542e+01 -1.96110563e+01 2.25857649e+01 | 2.61288542e+01 -1.96110563e+01 2.25857649e+01 3 -7.18828839e+01 -1.46617977e+01 -1.63438955e+01 | -7.18828839e+01 -1.46617977e+01 -1.63438955e+01 4 4.79955684e+00 -1.20104698e+01 -1.11816209e+01 | 4.79955684e+00 -1.20104698e+01 -1.11816209e+01 5 1.11852644e+01 -8.03537476e+00 -2.42443568e+01 | 1.11852644e+01 -8.03537476e+00 -2.42443568e+01 6 1.47226023e+01 -1.11814946e+01 -1.09961838e+01 | 1.47226023e+01 -1.11814946e+01 -1.09961838e+01 7 -9.36008824e+00 -2.19762053e+01 1.38582577e+01 | -9.36008824e+00 -2.19762053e+01 1.38582577e+01 8 -2.00961880e+01 1.38526271e+01 -1.85257031e+01 | -2.00961880e+01 1.38526271e+01 -1.85257031e+01 9 -9.49412295e+00 2.42402099e+01 -5.13989381e+00 | -9.49412295e+00 2.42402099e+01 -5.13989381e+00 10 2.91269279e+01 6.67234393e+01 -3.02025633e+01 | 2.91269279e+01 6.67234393e+01 -3.02025633e+01 11 -4.32521744e+00 8.22741364e+00 9.31046382e-01 | -4.32521744e+00 8.22741364e+00 9.31046382e-01 12 1.54515888e+01 2.80921240e+00 -1.59350106e+01 | 1.54515888e+01 2.80921240e+00 -1.59350106e+01 13 1.10679858e+01 4.27763921e+00 -1.37014369e+01 | 1.10679858e+01 4.27763921e+00 -1.37014369e+01 14 2.26142039e+01 2.29211126e+01 1.51462647e+01 | 2.26142039e+01 2.29211126e+01 1.51462647e+01 15 -5.51352512e+00 5.78613852e+00 1.15108565e+01 | -5.51352512e+00 5.78613852e+00 1.15108565e+01 16 -2.26977951e+01 -5.35968228e+01 -3.47112942e+01 | -2.26977951e+01 -5.35968228e+01 -3.47112942e+01 17 3.46425760e+01 -2.56583874e+01 3.49943500e+01 | 3.46425760e+01 -2.56583874e+01 3.49943500e+01 18 -1.19332826e+01 -2.31798230e+01 2.02715816e+00 | -1.19332826e+01 -2.31798230e+01 2.02715816e+00 19 -1.96885531e+01 2.51267285e+01 6.12009611e+01 | -1.96885531e+01 2.51267285e+01 6.12009611e+01 20 -1.59986571e+01 -2.02535420e+01 -1.19731132e+01 | -1.59986571e+01 -2.02535420e+01 -1.19731132e+01 21 2.06031330e+01 -1.93813471e+00 -1.12149823e+01 | 2.06031330e+01 -1.93813471e+00 -1.12149823e+01 22 1.65315146e+01 -9.40423063e+00 1.45820356e+01 | 1.65315146e+01 -9.40423063e+00 1.45820356e+01 23 1.42277331e+01 8.38698058e+00 3.36503337e+01 | 1.42277331e+01 8.38698058e+00 3.36503337e+01 24 -2.05232994e+01 1.05296754e+01 1.09773446e+01 | -2.05232994e+01 1.05296754e+01 1.09773446e+01 25 -1.56056739e+01 2.06112100e+01 -1.08645162e+00 | -1.56056739e+01 2.06112100e+01 -1.08645162e+00 26 -1.40717127e+01 1.32598383e+01 1.96461335e+01 | -1.40717127e+01 1.32598383e+01 1.96461335e+01 27 -3.69246993e+00 5.11875869e+00 4.43301725e+00 | -3.69246993e+00 5.11875869e+00 4.43301725e+00 28 -4.61004303e+01 -7.16747388e+00 -4.87554574e+01 | -4.61004303e+01 -7.16747388e+00 -4.87554574e+01 29 2.13570797e+01 3.02578150e+01 -3.01810250e+01 | 2.13570797e+01 3.02578150e+01 -3.01810250e+01 30 6.93078719e+01 -1.00788403e+01 9.55500733e+01 | 6.93078719e+01 -1.00788403e+01 9.55500733e+01 31 -3.20327257e+00 1.25064131e+01 8.33074545e+00 | -3.20327257e+00 1.25064131e+01 8.33074545e+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.