Model Extended KIM ID = === Verification check vc-periodicity-support start (2018-12-15 06:33:33) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 Supported species : Al Co random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 0.200355716922 2^p V(r_1,...,r_N) = 0.200355716922 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 -7.73137612e+00 -1.73071510e+01 -1.86189286e+01 | -7.73137612e+00 -1.73071510e+01 -1.86189286e+01 1 4.78234529e+00 3.33053928e+00 -2.54065603e+00 | 4.78234529e+00 3.33053928e+00 -2.54065603e+00 2 6.77018260e+00 -4.37235284e+00 7.11779510e+00 | 6.77018260e+00 -4.37235284e+00 7.11779510e+00 3 -3.82115177e+00 1.83489646e+01 1.40417895e+01 | -3.82115177e+00 1.83489646e+01 1.40417895e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 3.1570859715 2^p V(r_1,...,r_N) = 3.1570859715 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 -1.23508991e+01 -7.78961255e+00 -7.89345589e+00 | -1.23508991e+01 -7.78961255e+00 -7.89345589e+00 1 8.27056900e+00 7.39632019e+00 -1.07379930e+01 | 8.27056900e+00 7.39632019e+00 -1.07379930e+01 2 1.93307432e+01 -2.14232372e+01 1.47324609e+01 | 1.93307432e+01 -2.14232372e+01 1.47324609e+01 3 -1.52504131e+01 2.18165295e+01 3.89898791e+00 | -1.52504131e+01 2.18165295e+01 3.89898791e+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)) = 7.05055448001 2^p V(r_1,...,r_N) = 7.05055448001 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 -1.44036561e+01 -2.09653116e+01 -2.58573437e+01 | -1.44036561e+01 -2.09653116e+01 -2.58573437e+01 1 1.92461149e+01 1.98958144e+01 -1.08977912e+01 | 1.92461149e+01 1.98958144e+01 -1.08977912e+01 2 1.13558177e+01 -1.58886226e+01 1.75444916e+01 | 1.13558177e+01 -1.58886226e+01 1.75444916e+01 3 -1.61982766e+01 1.69581198e+01 1.92106433e+01 | -1.61982766e+01 1.69581198e+01 1.92106433e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 26.0034218754 2^p V(r_1,...,r_N) = 26.0034218754 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 -3.93232386e+01 -3.27056316e+01 -6.56697684e+01 | -3.93232386e+01 -3.27056316e+01 -6.56697684e+01 1 1.62594972e+01 2.11701705e+01 -1.32133101e+01 | 1.62594972e+01 2.11701705e+01 -1.32133101e+01 2 4.90587729e+01 -2.50440252e+01 4.93398658e+01 | 4.90587729e+01 -2.50440252e+01 4.93398658e+01 3 -2.59950315e+01 3.65794864e+01 2.95432128e+01 | -2.59950315e+01 3.65794864e+01 2.95432128e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.37091255313 2^p V(r_1,...,r_N) = 6.37091255313 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 -2.02960507e+01 -1.39628063e+01 -2.00289260e+01 | -2.02960507e+01 -1.39628063e+01 -2.00289260e+01 1 1.22144864e+01 1.77640641e+01 -1.44157101e+01 | 1.22144864e+01 1.77640641e+01 -1.44157101e+01 2 1.96409455e+01 -2.06072156e+01 1.87411995e+01 | 1.96409455e+01 -2.06072156e+01 1.87411995e+01 3 -1.15593812e+01 1.68059578e+01 1.57034367e+01 | -1.15593812e+01 1.68059578e+01 1.57034367e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = -0.13656659868 2^p V(r_1,...,r_N) = -0.13656659868 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 -1.52206164e+01 -1.16470345e+01 -7.89481565e+00 | -1.52206164e+01 -1.16470345e+01 -7.89481565e+00 1 9.10710483e+00 1.21352734e+01 -9.61781797e+00 | 9.10710483e+00 1.21352734e+01 -9.61781797e+00 2 9.56747502e+00 -4.85927874e+00 1.47781710e+01 | 9.56747502e+00 -4.85927874e+00 1.47781710e+01 3 -3.45396343e+00 4.37103982e+00 2.73446260e+00 | -3.45396343e+00 4.37103982e+00 2.73446260e+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)) = 21.9241574307 2^p V(r_1,...,r_N) = 21.9241574307 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 -1.69395045e+01 -1.51004365e+01 -1.96067379e+01 | -1.69395045e+01 -1.51004365e+01 -1.96067379e+01 1 2.17082345e+01 2.26285914e+01 -1.84636348e+01 | 2.17082345e+01 2.26285914e+01 -1.84636348e+01 2 4.81630453e+01 -5.48611520e+01 2.52675024e+01 | 4.81630453e+01 -5.48611520e+01 2.52675024e+01 3 -5.29317753e+01 4.73329971e+01 1.28028703e+01 | -5.29317753e+01 4.73329971e+01 1.28028703e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.12975854636 2^p V(r_1,...,r_N) = -9.12975854636 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 -3.30755390e+00 -1.82115621e+00 -3.89772393e+00 | -3.30755390e+00 -1.82115621e+00 -3.89772393e+00 1 1.08612923e+00 2.48242702e+00 -1.51171383e+00 | 1.08612923e+00 2.48242702e+00 -1.51171383e+00 2 4.40823749e+00 -3.39404029e+00 3.97578493e+00 | 4.40823749e+00 -3.39404029e+00 3.97578493e+00 3 -2.18681282e+00 2.73276948e+00 1.43365283e+00 | -2.18681282e+00 2.73276948e+00 1.43365283e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.86790548447 2^p V(r_1,...,r_N) = -8.86790548447 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 -2.83529248e+00 -1.87675035e+00 -2.32812910e+00 | -2.83529248e+00 -1.87675035e+00 -2.32812910e+00 1 1.71137060e+00 3.07246911e+00 -2.32177721e+00 | 1.71137060e+00 3.07246911e+00 -2.32177721e+00 2 4.66345718e+00 -4.29235961e+00 3.64704804e+00 | 4.66345718e+00 -4.29235961e+00 3.64704804e+00 3 -3.53953530e+00 3.09664085e+00 1.00285827e+00 | -3.53953530e+00 3.09664085e+00 1.00285827e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-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)) = -10.124648053 2^p V(r_1,...,r_N) = -10.124648053 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 -7.82563475e-01 -8.98660442e-01 -6.89226604e-01 | -7.82563475e-01 -8.98660442e-01 -6.89226604e-01 1 6.17431860e-01 1.63486304e+00 -2.72024339e+00 | 6.17431860e-01 1.63486304e+00 -2.72024339e+00 2 1.52213770e+00 -2.49142028e+00 2.77338418e+00 | 1.52213770e+00 -2.49142028e+00 2.77338418e+00 3 -1.35700609e+00 1.75521768e+00 6.36085815e-01 | -1.35700609e+00 1.75521768e+00 6.36085815e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-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)) = -8.17415197581 2^p V(r_1,...,r_N) = -8.17415197581 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 -6.15148221e+00 -3.15969487e+00 -5.34665480e+00 | -6.15148221e+00 -3.15969487e+00 -5.34665480e+00 1 1.93470806e+00 3.99415661e+00 -2.01981352e+00 | 1.93470806e+00 3.99415661e+00 -2.01981352e+00 2 5.96385154e+00 -3.07818423e+00 5.96733794e+00 | 5.96385154e+00 -3.07818423e+00 5.96733794e+00 3 -1.74707739e+00 2.24372249e+00 1.39913039e+00 | -1.74707739e+00 2.24372249e+00 1.39913039e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-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)) = -10.112905796 2^p V(r_1,...,r_N) = -10.112905796 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 -2.01776452e+00 -9.23416034e-01 -1.51123879e+00 | -2.01776452e+00 -9.23416034e-01 -1.51123879e+00 1 1.51824759e+00 1.56026970e+00 -2.23280861e+00 | 1.51824759e+00 1.56026970e+00 -2.23280861e+00 2 1.70532624e+00 -7.60422875e-01 2.79573547e+00 | 1.70532624e+00 -7.60422875e-01 2.79573547e+00 3 -1.20580930e+00 1.23569205e-01 9.48311941e-01 | -1.20580930e+00 1.23569205e-01 9.48311941e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-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)) = -10.2056182323 2^p V(r_1,...,r_N) = -10.2056182323 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 -1.30094963e+00 -2.67110630e+00 -7.46905053e-01 | -1.30094963e+00 -2.67110630e+00 -7.46905053e-01 1 2.39521590e+00 1.74101868e+00 -2.20411181e+00 | 2.39521590e+00 1.74101868e+00 -2.20411181e+00 2 4.47991020e-01 -7.78286557e-01 1.03909303e+00 | 4.47991020e-01 -7.78286557e-01 1.03909303e+00 3 -1.54225729e+00 1.70837418e+00 1.91192382e+00 | -1.54225729e+00 1.70837418e+00 1.91192382e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-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)) = -7.50687943389 2^p V(r_1,...,r_N) = -7.50687943389 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 -4.47535849e+00 -4.55486710e+00 -4.02851336e+00 | -4.47535849e+00 -4.55486710e+00 -4.02851336e+00 1 6.40465786e+00 6.39393923e+00 -4.24424551e+00 | 6.40465786e+00 6.39393923e+00 -4.24424551e+00 2 2.25043909e+00 -3.85194408e+00 4.98606639e+00 | 2.25043909e+00 -3.85194408e+00 4.98606639e+00 3 -4.17973846e+00 2.01287196e+00 3.28669247e+00 | -4.17973846e+00 2.01287196e+00 3.28669247e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = TTT (Configuration in file "config-AlCo-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)) = -6.67092891979 2^p V(r_1,...,r_N) = -6.67092891979 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 -2.05966639e+00 -1.92265506e+00 -3.25103023e+00 | -2.05966639e+00 -1.92265506e+00 -3.25103023e+00 1 2.74098285e+00 1.37483667e+00 -1.69187182e+00 | 2.74098285e+00 1.37483667e+00 -1.69187182e+00 2 6.63770699e+00 -8.88079904e+00 2.87525276e+00 | 6.63770699e+00 -8.88079904e+00 2.87525276e+00 3 -7.31902345e+00 9.42861744e+00 2.06764929e+00 | -7.31902345e+00 9.42861744e+00 2.06764929e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = TTF (Configuration in file "config-AlCo-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)) = -3.09829405085 2^p V(r_1,...,r_N) = -3.09829405085 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 -8.95368732e-01 -1.63049123e+00 -2.22658382e+00 | -8.95368732e-01 -1.63049123e+00 -2.22658382e+00 1 1.91577538e+01 6.15351291e+00 -1.54742458e+01 | 1.91577538e+01 6.15351291e+00 -1.54742458e+01 2 2.88830878e+00 -3.36923792e+00 1.84315321e+00 | 2.88830878e+00 -3.36923792e+00 1.84315321e+00 3 -2.11506938e+01 -1.15378376e+00 1.58576764e+01 | -2.11506938e+01 -1.15378376e+00 1.58576764e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = TFT (Configuration in file "config-AlCo-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)) = -6.13708826404 2^p V(r_1,...,r_N) = -6.13708826404 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 -6.99771997e+00 -1.31817449e+00 -6.38845665e+00 | -6.99771997e+00 -1.31817449e+00 -6.38845665e+00 1 4.29691003e+00 1.32076026e+00 -3.75863374e+00 | 4.29691003e+00 1.32076026e+00 -3.75863374e+00 2 6.58876988e+00 -2.18328827e+00 4.67064081e+00 | 6.58876988e+00 -2.18328827e+00 4.67064081e+00 3 -3.88795995e+00 2.18070251e+00 5.47644957e+00 | -3.88795995e+00 2.18070251e+00 5.47644957e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = TFF (Configuration in file "config-AlCo-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)) = -7.0889814182 2^p V(r_1,...,r_N) = -7.0889814182 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 -7.23822029e+00 -6.34218921e+00 -6.39858860e-01 | -7.23822029e+00 -6.34218921e+00 -6.39858860e-01 1 7.17719484e+00 6.64074658e+00 -1.60507946e+00 | 7.17719484e+00 6.64074658e+00 -1.60507946e+00 2 2.75274079e+00 -3.15150984e+00 1.18503930e-01 | 2.75274079e+00 -3.15150984e+00 1.18503930e-01 3 -2.69171535e+00 2.85295246e+00 2.12643439e+00 | -2.69171535e+00 2.85295246e+00 2.12643439e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = FTT (Configuration in file "config-AlCo-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)) = -6.57662084143 2^p V(r_1,...,r_N) = -6.57662084143 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 -2.30669565e+00 -3.00823544e+00 -4.13750224e+00 | -2.30669565e+00 -3.00823544e+00 -4.13750224e+00 1 8.89089327e+00 1.79684824e+00 -6.16905949e+00 | 8.89089327e+00 1.79684824e+00 -6.16905949e+00 2 2.91552610e+00 -1.81809248e+00 3.85587038e+00 | 2.91552610e+00 -1.81809248e+00 3.85587038e+00 3 -9.49972373e+00 3.02947968e+00 6.45069135e+00 | -9.49972373e+00 3.02947968e+00 6.45069135e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = FTF (Configuration in file "config-AlCo-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)) = -7.39455757264 2^p V(r_1,...,r_N) = -7.39455757264 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 -1.70030694e+00 -2.88014906e+00 -2.81135647e+00 | -1.70030694e+00 -2.88014906e+00 -2.81135647e+00 1 2.10173744e+00 2.32380167e+00 -1.70428233e+00 | 2.10173744e+00 2.32380167e+00 -1.70428233e+00 2 6.15258605e+00 -4.79520731e+00 8.99278548e-01 | 6.15258605e+00 -4.79520731e+00 8.99278548e-01 3 -6.55401655e+00 5.35155470e+00 3.61636025e+00 | -6.55401655e+00 5.35155470e+00 3.61636025e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co, PBC = FFT (Configuration in file "config-AlCo-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5.53336264422 2^p V(r_1,...,r_N) = -5.53336264422 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 -4.36603612e+00 -2.50129575e+00 -3.38482274e+00 | -4.36603612e+00 -2.50129575e+00 -3.38482274e+00 1 3.05672441e+00 4.28868717e+00 -2.39913936e+00 | 3.05672441e+00 4.28868717e+00 -2.39913936e+00 2 8.01785985e+00 -1.13909415e+01 3.01495526e+00 | 8.01785985e+00 -1.13909415e+01 3.01495526e+00 3 -6.70854814e+00 9.60355004e+00 2.76900685e+00 | -6.70854814e+00 9.60355004e+00 2.76900685e+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. === Verification check vc-periodicity-support end (2018-12-15 06:33:43) ===