Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-11-29 18:15:54) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 Supported species : Au Pt random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 945.1438946484919 2^p V(r_1,...,r_N) = 945.143894648492 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 6.88573613e+01 -1.08109349e+02 -2.39543472e+01 | 6.88573613e+01 -1.08109349e+02 -2.39543472e+01 1 -1.27738027e+02 8.64886059e+01 -1.52774422e+01 | -1.27738027e+02 8.64886059e+01 -1.52774422e+01 2 7.24517314e+00 -1.85993845e+01 -2.18485034e+01 | 7.24517314e+00 -1.85993845e+01 -2.18485034e+01 3 5.16354926e+01 4.02201276e+01 6.10802929e+01 | 5.16354926e+01 4.02201276e+01 6.10802929e+01 4 6.88573613e+01 -1.08109349e+02 -2.39543472e+01 | 6.88573613e+01 -1.08109349e+02 -2.39543472e+01 5 -1.27738027e+02 8.64886059e+01 -1.52774422e+01 | -1.27738027e+02 8.64886059e+01 -1.52774422e+01 6 7.24517314e+00 -1.85993845e+01 -2.18485034e+01 | 7.24517314e+00 -1.85993845e+01 -2.18485034e+01 7 5.16354926e+01 4.02201276e+01 6.10802929e+01 | 5.16354926e+01 4.02201276e+01 6.10802929e+01 8 6.88573613e+01 -1.08109349e+02 -2.39543472e+01 | 6.88573613e+01 -1.08109349e+02 -2.39543472e+01 9 -1.27738027e+02 8.64886059e+01 -1.52774422e+01 | -1.27738027e+02 8.64886059e+01 -1.52774422e+01 10 7.24517314e+00 -1.85993845e+01 -2.18485034e+01 | 7.24517314e+00 -1.85993845e+01 -2.18485034e+01 11 5.16354926e+01 4.02201276e+01 6.10802929e+01 | 5.16354926e+01 4.02201276e+01 6.10802929e+01 12 6.88573613e+01 -1.08109349e+02 -2.39543472e+01 | 6.88573613e+01 -1.08109349e+02 -2.39543472e+01 13 -1.27738027e+02 8.64886059e+01 -1.52774422e+01 | -1.27738027e+02 8.64886059e+01 -1.52774422e+01 14 7.24517314e+00 -1.85993845e+01 -2.18485034e+01 | 7.24517314e+00 -1.85993845e+01 -2.18485034e+01 15 5.16354926e+01 4.02201276e+01 6.10802929e+01 | 5.16354926e+01 4.02201276e+01 6.10802929e+01 16 6.88573613e+01 -1.08109349e+02 -2.39543472e+01 | 6.88573613e+01 -1.08109349e+02 -2.39543472e+01 17 -1.27738027e+02 8.64886059e+01 -1.52774422e+01 | -1.27738027e+02 8.64886059e+01 -1.52774422e+01 18 7.24517314e+00 -1.85993845e+01 -2.18485034e+01 | 7.24517314e+00 -1.85993845e+01 -2.18485034e+01 19 5.16354926e+01 4.02201276e+01 6.10802929e+01 | 5.16354926e+01 4.02201276e+01 6.10802929e+01 20 6.88573613e+01 -1.08109349e+02 -2.39543472e+01 | 6.88573613e+01 -1.08109349e+02 -2.39543472e+01 21 -1.27738027e+02 8.64886059e+01 -1.52774422e+01 | -1.27738027e+02 8.64886059e+01 -1.52774422e+01 22 7.24517314e+00 -1.85993845e+01 -2.18485034e+01 | 7.24517314e+00 -1.85993845e+01 -2.18485034e+01 23 5.16354926e+01 4.02201276e+01 6.10802929e+01 | 5.16354926e+01 4.02201276e+01 6.10802929e+01 24 6.88573613e+01 -1.08109349e+02 -2.39543472e+01 | 6.88573613e+01 -1.08109349e+02 -2.39543472e+01 25 -1.27738027e+02 8.64886059e+01 -1.52774422e+01 | -1.27738027e+02 8.64886059e+01 -1.52774422e+01 26 7.24517314e+00 -1.85993845e+01 -2.18485034e+01 | 7.24517314e+00 -1.85993845e+01 -2.18485034e+01 27 5.16354926e+01 4.02201276e+01 6.10802929e+01 | 5.16354926e+01 4.02201276e+01 6.10802929e+01 28 6.88573613e+01 -1.08109349e+02 -2.39543472e+01 | 6.88573613e+01 -1.08109349e+02 -2.39543472e+01 29 -1.27738027e+02 8.64886059e+01 -1.52774422e+01 | -1.27738027e+02 8.64886059e+01 -1.52774422e+01 30 7.24517314e+00 -1.85993845e+01 -2.18485034e+01 | 7.24517314e+00 -1.85993845e+01 -2.18485034e+01 31 5.16354926e+01 4.02201276e+01 6.10802929e+01 | 5.16354926e+01 4.02201276e+01 6.10802929e+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=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 425.7191607346672 2^p V(r_1,...,r_N) = 425.7191607346668 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 2.82273812e+01 -4.63395932e+01 -1.05523535e+02 | 2.82273812e+01 -4.63395932e+01 -1.05523535e+02 1 1.50846320e+01 6.01144250e+01 -1.14202268e+02 | 1.50846320e+01 6.01144250e+01 -1.14202268e+02 2 2.51336405e+01 -8.27353048e+01 1.15119990e+02 | 2.51336405e+01 -8.27353048e+01 1.15119990e+02 3 -6.84456537e+01 6.89604730e+01 1.04605813e+02 | -6.84456537e+01 6.89604730e+01 1.04605813e+02 4 2.82273812e+01 -4.63395932e+01 -1.05523535e+02 | 2.82273812e+01 -4.63395932e+01 -1.05523535e+02 5 1.50846320e+01 6.01144250e+01 -1.14202268e+02 | 1.50846320e+01 6.01144250e+01 -1.14202268e+02 6 2.51336405e+01 -8.27353048e+01 1.15119990e+02 | 2.51336405e+01 -8.27353048e+01 1.15119990e+02 7 -6.84456537e+01 6.89604730e+01 1.04605813e+02 | -6.84456537e+01 6.89604730e+01 1.04605813e+02 8 2.82273812e+01 -4.63395932e+01 -1.05523535e+02 | 2.82273812e+01 -4.63395932e+01 -1.05523535e+02 9 1.50846320e+01 6.01144250e+01 -1.14202268e+02 | 1.50846320e+01 6.01144250e+01 -1.14202268e+02 10 2.51336405e+01 -8.27353048e+01 1.15119990e+02 | 2.51336405e+01 -8.27353048e+01 1.15119990e+02 11 -6.84456537e+01 6.89604730e+01 1.04605813e+02 | -6.84456537e+01 6.89604730e+01 1.04605813e+02 12 2.82273812e+01 -4.63395932e+01 -1.05523535e+02 | 2.82273812e+01 -4.63395932e+01 -1.05523535e+02 13 1.50846320e+01 6.01144250e+01 -1.14202268e+02 | 1.50846320e+01 6.01144250e+01 -1.14202268e+02 14 2.51336405e+01 -8.27353048e+01 1.15119990e+02 | 2.51336405e+01 -8.27353048e+01 1.15119990e+02 15 -6.84456537e+01 6.89604730e+01 1.04605813e+02 | -6.84456537e+01 6.89604730e+01 1.04605813e+02 ------------------------------------------------------------------------------------------------------------------------ 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=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 381.7412029039711 2^p V(r_1,...,r_N) = 381.7412029039708 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 2.42055211e+01 -1.24210657e+02 8.00838933e+01 | 2.42055211e+01 -1.24210657e+02 8.00838933e+01 1 -3.67245324e+01 8.09362558e+01 -1.83645872e+01 | -3.67245324e+01 8.09362558e+01 -1.83645872e+01 2 -2.76916114e+01 -9.57408153e+01 -2.83994053e+00 | -2.76916114e+01 -9.57408153e+01 -2.83994053e+00 3 4.02106228e+01 1.39015217e+02 -5.88793656e+01 | 4.02106228e+01 1.39015217e+02 -5.88793656e+01 4 2.42055211e+01 -1.24210657e+02 8.00838933e+01 | 2.42055211e+01 -1.24210657e+02 8.00838933e+01 5 -3.67245324e+01 8.09362558e+01 -1.83645872e+01 | -3.67245324e+01 8.09362558e+01 -1.83645872e+01 6 -2.76916114e+01 -9.57408153e+01 -2.83994053e+00 | -2.76916114e+01 -9.57408153e+01 -2.83994053e+00 7 4.02106228e+01 1.39015217e+02 -5.88793656e+01 | 4.02106228e+01 1.39015217e+02 -5.88793656e+01 8 2.42055211e+01 -1.24210657e+02 8.00838933e+01 | 2.42055211e+01 -1.24210657e+02 8.00838933e+01 9 -3.67245324e+01 8.09362558e+01 -1.83645872e+01 | -3.67245324e+01 8.09362558e+01 -1.83645872e+01 10 -2.76916114e+01 -9.57408153e+01 -2.83994053e+00 | -2.76916114e+01 -9.57408153e+01 -2.83994053e+00 11 4.02106228e+01 1.39015217e+02 -5.88793656e+01 | 4.02106228e+01 1.39015217e+02 -5.88793656e+01 12 2.42055211e+01 -1.24210657e+02 8.00838933e+01 | 2.42055211e+01 -1.24210657e+02 8.00838933e+01 13 -3.67245324e+01 8.09362558e+01 -1.83645872e+01 | -3.67245324e+01 8.09362558e+01 -1.83645872e+01 14 -2.76916114e+01 -9.57408153e+01 -2.83994053e+00 | -2.76916114e+01 -9.57408153e+01 -2.83994053e+00 15 4.02106228e+01 1.39015217e+02 -5.88793656e+01 | 4.02106228e+01 1.39015217e+02 -5.88793656e+01 ------------------------------------------------------------------------------------------------------------------------ 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=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 182.22943396150848 2^p V(r_1,...,r_N) = 182.22943396150853 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 -4.24822419e+00 -9.19482506e+01 -7.38232127e+01 | -4.24822419e+00 -9.19482506e+01 -7.38232127e+01 1 5.37479051e+01 1.01958261e+02 -1.32194041e+02 | 5.37479051e+01 1.01958261e+02 -1.32194041e+02 2 4.00261578e+01 -1.16033197e+02 9.54985045e+01 | 4.00261578e+01 -1.16033197e+02 9.54985045e+01 3 -8.95258388e+01 1.06023186e+02 1.10518750e+02 | -8.95258388e+01 1.06023186e+02 1.10518750e+02 4 -4.24822419e+00 -9.19482506e+01 -7.38232127e+01 | -4.24822419e+00 -9.19482506e+01 -7.38232127e+01 5 5.37479051e+01 1.01958261e+02 -1.32194041e+02 | 5.37479051e+01 1.01958261e+02 -1.32194041e+02 6 4.00261578e+01 -1.16033197e+02 9.54985045e+01 | 4.00261578e+01 -1.16033197e+02 9.54985045e+01 7 -8.95258388e+01 1.06023186e+02 1.10518750e+02 | -8.95258388e+01 1.06023186e+02 1.10518750e+02 ------------------------------------------------------------------------------------------------------------------------ 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=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 334.9637558008508 2^p V(r_1,...,r_N) = 334.96375580085015 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 -7.51213131e+01 -4.20354847e+01 -5.51204829e+01 | -7.51213131e+01 -4.20354847e+01 -5.51204829e+01 1 7.22101390e+01 -3.99913979e+01 -5.82593798e+01 | 7.22101390e+01 -3.99913979e+01 -5.82593798e+01 2 7.47423009e+01 5.63555513e+01 6.80128386e+01 | 7.47423009e+01 5.63555513e+01 6.80128386e+01 3 -7.18311268e+01 2.56713313e+01 4.53670241e+01 | -7.18311268e+01 2.56713313e+01 4.53670241e+01 4 -7.51213131e+01 -4.20354847e+01 -5.51204829e+01 | -7.51213131e+01 -4.20354847e+01 -5.51204829e+01 5 7.22101390e+01 -3.99913979e+01 -5.82593798e+01 | 7.22101390e+01 -3.99913979e+01 -5.82593798e+01 6 7.47423009e+01 5.63555513e+01 6.80128386e+01 | 7.47423009e+01 5.63555513e+01 6.80128386e+01 7 -7.18311268e+01 2.56713313e+01 4.53670241e+01 | -7.18311268e+01 2.56713313e+01 4.53670241e+01 8 -7.51213131e+01 -4.20354847e+01 -5.51204829e+01 | -7.51213131e+01 -4.20354847e+01 -5.51204829e+01 9 7.22101390e+01 -3.99913979e+01 -5.82593798e+01 | 7.22101390e+01 -3.99913979e+01 -5.82593798e+01 10 7.47423009e+01 5.63555513e+01 6.80128386e+01 | 7.47423009e+01 5.63555513e+01 6.80128386e+01 11 -7.18311268e+01 2.56713313e+01 4.53670241e+01 | -7.18311268e+01 2.56713313e+01 4.53670241e+01 12 -7.51213131e+01 -4.20354847e+01 -5.51204829e+01 | -7.51213131e+01 -4.20354847e+01 -5.51204829e+01 13 7.22101390e+01 -3.99913979e+01 -5.82593798e+01 | 7.22101390e+01 -3.99913979e+01 -5.82593798e+01 14 7.47423009e+01 5.63555513e+01 6.80128386e+01 | 7.47423009e+01 5.63555513e+01 6.80128386e+01 15 -7.18311268e+01 2.56713313e+01 4.53670241e+01 | -7.18311268e+01 2.56713313e+01 4.53670241e+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=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 123.15315672547213 2^p V(r_1,...,r_N) = 123.15315672547216 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 -9.40963720e+01 6.04697179e+01 -3.22664115e+01 | -9.40963720e+01 6.04697179e+01 -3.22664115e+01 1 8.03380959e+01 -1.05213129e+02 -1.15607187e+02 | 8.03380959e+01 -1.05213129e+02 -1.15607187e+02 2 6.12926388e+01 5.97534690e+01 8.00069215e+01 | 6.12926388e+01 5.97534690e+01 8.00069215e+01 3 -4.75343627e+01 -1.50100583e+01 6.78666767e+01 | -4.75343627e+01 -1.50100583e+01 6.78666767e+01 4 -9.40963720e+01 6.04697179e+01 -3.22664115e+01 | -9.40963720e+01 6.04697179e+01 -3.22664115e+01 5 8.03380959e+01 -1.05213129e+02 -1.15607187e+02 | 8.03380959e+01 -1.05213129e+02 -1.15607187e+02 6 6.12926388e+01 5.97534690e+01 8.00069215e+01 | 6.12926388e+01 5.97534690e+01 8.00069215e+01 7 -4.75343627e+01 -1.50100583e+01 6.78666767e+01 | -4.75343627e+01 -1.50100583e+01 6.78666767e+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=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 175.1475620617228 2^p V(r_1,...,r_N) = 175.14756206172268 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 -8.02572349e+01 -1.32429290e+02 8.36392367e+01 | -8.02572349e+01 -1.32429290e+02 8.36392367e+01 1 1.24141062e+02 7.61580896e+01 1.04964700e+02 | 1.24141062e+02 7.61580896e+01 1.04964700e+02 2 5.52149797e+01 -7.60871430e+01 -4.36040090e+01 | 5.52149797e+01 -7.60871430e+01 -4.36040090e+01 3 -9.90988073e+01 1.32358343e+02 -1.44999928e+02 | -9.90988073e+01 1.32358343e+02 -1.44999928e+02 4 -8.02572349e+01 -1.32429290e+02 8.36392367e+01 | -8.02572349e+01 -1.32429290e+02 8.36392367e+01 5 1.24141062e+02 7.61580896e+01 1.04964700e+02 | 1.24141062e+02 7.61580896e+01 1.04964700e+02 6 5.52149797e+01 -7.60871430e+01 -4.36040090e+01 | 5.52149797e+01 -7.60871430e+01 -4.36040090e+01 7 -9.90988073e+01 1.32358343e+02 -1.44999928e+02 | -9.90988073e+01 1.32358343e+02 -1.44999928e+02 ------------------------------------------------------------------------------------------------------------------------ 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=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -33.58597809889396 2^p V(r_1,...,r_N) = -33.585978098893854 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 -4.22241297e+00 -4.79826399e+00 1.11491492e+01 | -4.22241297e+00 -4.79826399e+00 1.11491492e+01 1 -5.54256643e+00 -4.31723383e+00 1.89176297e+01 | -5.54256643e+00 -4.31723383e+00 1.89176297e+01 2 8.62603996e+00 1.97804767e+00 -1.34259848e+01 | 8.62603996e+00 1.97804767e+00 -1.34259848e+01 3 1.13893944e+00 7.13745015e+00 -1.66407941e+01 | 1.13893944e+00 7.13745015e+00 -1.66407941e+01 4 -4.22241297e+00 -4.79826399e+00 1.11491492e+01 | -4.22241297e+00 -4.79826399e+00 1.11491492e+01 5 -5.54256643e+00 -4.31723383e+00 1.89176297e+01 | -5.54256643e+00 -4.31723383e+00 1.89176297e+01 6 8.62603996e+00 1.97804767e+00 -1.34259848e+01 | 8.62603996e+00 1.97804767e+00 -1.34259848e+01 7 1.13893944e+00 7.13745015e+00 -1.66407941e+01 | 1.13893944e+00 7.13745015e+00 -1.66407941e+01 8 -4.22241297e+00 -4.79826399e+00 1.11491492e+01 | -4.22241297e+00 -4.79826399e+00 1.11491492e+01 9 -5.54256643e+00 -4.31723383e+00 1.89176297e+01 | -5.54256643e+00 -4.31723383e+00 1.89176297e+01 10 8.62603996e+00 1.97804767e+00 -1.34259848e+01 | 8.62603996e+00 1.97804767e+00 -1.34259848e+01 11 1.13893944e+00 7.13745015e+00 -1.66407941e+01 | 1.13893944e+00 7.13745015e+00 -1.66407941e+01 12 -4.22241297e+00 -4.79826399e+00 1.11491492e+01 | -4.22241297e+00 -4.79826399e+00 1.11491492e+01 13 -5.54256643e+00 -4.31723383e+00 1.89176297e+01 | -5.54256643e+00 -4.31723383e+00 1.89176297e+01 14 8.62603996e+00 1.97804767e+00 -1.34259848e+01 | 8.62603996e+00 1.97804767e+00 -1.34259848e+01 15 1.13893944e+00 7.13745015e+00 -1.66407941e+01 | 1.13893944e+00 7.13745015e+00 -1.66407941e+01 16 -4.22241297e+00 -4.79826399e+00 1.11491492e+01 | -4.22241297e+00 -4.79826399e+00 1.11491492e+01 17 -5.54256643e+00 -4.31723383e+00 1.89176297e+01 | -5.54256643e+00 -4.31723383e+00 1.89176297e+01 18 8.62603996e+00 1.97804767e+00 -1.34259848e+01 | 8.62603996e+00 1.97804767e+00 -1.34259848e+01 19 1.13893944e+00 7.13745015e+00 -1.66407941e+01 | 1.13893944e+00 7.13745015e+00 -1.66407941e+01 20 -4.22241297e+00 -4.79826399e+00 1.11491492e+01 | -4.22241297e+00 -4.79826399e+00 1.11491492e+01 21 -5.54256643e+00 -4.31723383e+00 1.89176297e+01 | -5.54256643e+00 -4.31723383e+00 1.89176297e+01 22 8.62603996e+00 1.97804767e+00 -1.34259848e+01 | 8.62603996e+00 1.97804767e+00 -1.34259848e+01 23 1.13893944e+00 7.13745015e+00 -1.66407941e+01 | 1.13893944e+00 7.13745015e+00 -1.66407941e+01 24 -4.22241297e+00 -4.79826399e+00 1.11491492e+01 | -4.22241297e+00 -4.79826399e+00 1.11491492e+01 25 -5.54256643e+00 -4.31723383e+00 1.89176297e+01 | -5.54256643e+00 -4.31723383e+00 1.89176297e+01 26 8.62603996e+00 1.97804767e+00 -1.34259848e+01 | 8.62603996e+00 1.97804767e+00 -1.34259848e+01 27 1.13893944e+00 7.13745015e+00 -1.66407941e+01 | 1.13893944e+00 7.13745015e+00 -1.66407941e+01 28 -4.22241297e+00 -4.79826399e+00 1.11491492e+01 | -4.22241297e+00 -4.79826399e+00 1.11491492e+01 29 -5.54256643e+00 -4.31723383e+00 1.89176297e+01 | -5.54256643e+00 -4.31723383e+00 1.89176297e+01 30 8.62603996e+00 1.97804767e+00 -1.34259848e+01 | 8.62603996e+00 1.97804767e+00 -1.34259848e+01 31 1.13893944e+00 7.13745015e+00 -1.66407941e+01 | 1.13893944e+00 7.13745015e+00 -1.66407941e+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=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.669761844134793 2^p V(r_1,...,r_N) = 4.669761844134754 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 -1.10902083e+01 -1.28935123e+01 -1.75554835e+01 | -1.10902083e+01 -1.28935123e+01 -1.75554835e+01 1 8.06553215e+00 7.53588533e+00 -1.85446451e+01 | 8.06553215e+00 7.53588533e+00 -1.85446451e+01 2 -1.02224581e+01 2.42482607e+00 1.73216952e+01 | -1.02224581e+01 2.42482607e+00 1.73216952e+01 3 1.32471343e+01 2.93280090e+00 1.87784334e+01 | 1.32471343e+01 2.93280090e+00 1.87784334e+01 4 -1.10902083e+01 -1.28935123e+01 -1.75554835e+01 | -1.10902083e+01 -1.28935123e+01 -1.75554835e+01 5 8.06553215e+00 7.53588533e+00 -1.85446451e+01 | 8.06553215e+00 7.53588533e+00 -1.85446451e+01 6 -1.02224581e+01 2.42482607e+00 1.73216952e+01 | -1.02224581e+01 2.42482607e+00 1.73216952e+01 7 1.32471343e+01 2.93280090e+00 1.87784334e+01 | 1.32471343e+01 2.93280090e+00 1.87784334e+01 8 -1.10902083e+01 -1.28935123e+01 -1.75554835e+01 | -1.10902083e+01 -1.28935123e+01 -1.75554835e+01 9 8.06553215e+00 7.53588533e+00 -1.85446451e+01 | 8.06553215e+00 7.53588533e+00 -1.85446451e+01 10 -1.02224581e+01 2.42482607e+00 1.73216952e+01 | -1.02224581e+01 2.42482607e+00 1.73216952e+01 11 1.32471343e+01 2.93280090e+00 1.87784334e+01 | 1.32471343e+01 2.93280090e+00 1.87784334e+01 12 -1.10902083e+01 -1.28935123e+01 -1.75554835e+01 | -1.10902083e+01 -1.28935123e+01 -1.75554835e+01 13 8.06553215e+00 7.53588533e+00 -1.85446451e+01 | 8.06553215e+00 7.53588533e+00 -1.85446451e+01 14 -1.02224581e+01 2.42482607e+00 1.73216952e+01 | -1.02224581e+01 2.42482607e+00 1.73216952e+01 15 1.32471343e+01 2.93280090e+00 1.87784334e+01 | 1.32471343e+01 2.93280090e+00 1.87784334e+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=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.9096648105603133 2^p V(r_1,...,r_N) = -2.9096648105602454 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 -3.61245814e+00 -2.06899973e+01 1.28435696e+00 | -3.61245814e+00 -2.06899973e+01 1.28435696e+00 1 3.71121271e+00 1.89432466e+01 3.93707629e+00 | 3.71121271e+00 1.89432466e+01 3.93707629e+00 2 4.08978438e+00 -1.98690729e+01 -5.34687952e-01 | 4.08978438e+00 -1.98690729e+01 -5.34687952e-01 3 -4.18853895e+00 2.16158235e+01 -4.68674529e+00 | -4.18853895e+00 2.16158235e+01 -4.68674529e+00 4 -3.61245814e+00 -2.06899973e+01 1.28435696e+00 | -3.61245814e+00 -2.06899973e+01 1.28435696e+00 5 3.71121271e+00 1.89432466e+01 3.93707629e+00 | 3.71121271e+00 1.89432466e+01 3.93707629e+00 6 4.08978438e+00 -1.98690729e+01 -5.34687952e-01 | 4.08978438e+00 -1.98690729e+01 -5.34687952e-01 7 -4.18853895e+00 2.16158235e+01 -4.68674529e+00 | -4.18853895e+00 2.16158235e+01 -4.68674529e+00 8 -3.61245814e+00 -2.06899973e+01 1.28435696e+00 | -3.61245814e+00 -2.06899973e+01 1.28435696e+00 9 3.71121271e+00 1.89432466e+01 3.93707629e+00 | 3.71121271e+00 1.89432466e+01 3.93707629e+00 10 4.08978438e+00 -1.98690729e+01 -5.34687952e-01 | 4.08978438e+00 -1.98690729e+01 -5.34687952e-01 11 -4.18853895e+00 2.16158235e+01 -4.68674529e+00 | -4.18853895e+00 2.16158235e+01 -4.68674529e+00 12 -3.61245814e+00 -2.06899973e+01 1.28435696e+00 | -3.61245814e+00 -2.06899973e+01 1.28435696e+00 13 3.71121271e+00 1.89432466e+01 3.93707629e+00 | 3.71121271e+00 1.89432466e+01 3.93707629e+00 14 4.08978438e+00 -1.98690729e+01 -5.34687952e-01 | 4.08978438e+00 -1.98690729e+01 -5.34687952e-01 15 -4.18853895e+00 2.16158235e+01 -4.68674529e+00 | -4.18853895e+00 2.16158235e+01 -4.68674529e+00 ------------------------------------------------------------------------------------------------------------------------ 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=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 14.76961684856564 2^p V(r_1,...,r_N) = 14.769616848565638 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 -5.25606665e+00 -2.65569457e+01 -2.74292046e+01 | -5.25606665e+00 -2.65569457e+01 -2.74292046e+01 1 -4.24136319e+00 2.60513799e+01 -2.63092680e+01 | -4.24136319e+00 2.60513799e+01 -2.63092680e+01 2 2.85828235e+00 -2.56138223e+01 2.66093306e+01 | 2.85828235e+00 -2.56138223e+01 2.66093306e+01 3 6.63914749e+00 2.61193881e+01 2.71291419e+01 | 6.63914749e+00 2.61193881e+01 2.71291419e+01 4 -5.25606665e+00 -2.65569457e+01 -2.74292046e+01 | -5.25606665e+00 -2.65569457e+01 -2.74292046e+01 5 -4.24136319e+00 2.60513799e+01 -2.63092680e+01 | -4.24136319e+00 2.60513799e+01 -2.63092680e+01 6 2.85828235e+00 -2.56138223e+01 2.66093306e+01 | 2.85828235e+00 -2.56138223e+01 2.66093306e+01 7 6.63914749e+00 2.61193881e+01 2.71291419e+01 | 6.63914749e+00 2.61193881e+01 2.71291419e+01 ------------------------------------------------------------------------------------------------------------------------ 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=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 6.596727771583149 2^p V(r_1,...,r_N) = 6.596727771583156 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 -2.35743484e+01 -2.77330529e+00 -7.46164054e+00 | -2.35743484e+01 -2.77330529e+00 -7.46164054e+00 1 2.25474622e+01 3.66189571e+00 -7.37049559e+00 | 2.25474622e+01 3.66189571e+00 -7.37049559e+00 2 2.33227818e+01 -2.95519312e+00 8.16419918e+00 | 2.33227818e+01 -2.95519312e+00 8.16419918e+00 3 -2.22958956e+01 2.06660270e+00 6.66793695e+00 | -2.22958956e+01 2.06660270e+00 6.66793695e+00 4 -2.35743484e+01 -2.77330529e+00 -7.46164054e+00 | -2.35743484e+01 -2.77330529e+00 -7.46164054e+00 5 2.25474622e+01 3.66189571e+00 -7.37049559e+00 | 2.25474622e+01 3.66189571e+00 -7.37049559e+00 6 2.33227818e+01 -2.95519312e+00 8.16419918e+00 | 2.33227818e+01 -2.95519312e+00 8.16419918e+00 7 -2.22958956e+01 2.06660270e+00 6.66793695e+00 | -2.22958956e+01 2.06660270e+00 6.66793695e+00 8 -2.35743484e+01 -2.77330529e+00 -7.46164054e+00 | -2.35743484e+01 -2.77330529e+00 -7.46164054e+00 9 2.25474622e+01 3.66189571e+00 -7.37049559e+00 | 2.25474622e+01 3.66189571e+00 -7.37049559e+00 10 2.33227818e+01 -2.95519312e+00 8.16419918e+00 | 2.33227818e+01 -2.95519312e+00 8.16419918e+00 11 -2.22958956e+01 2.06660270e+00 6.66793695e+00 | -2.22958956e+01 2.06660270e+00 6.66793695e+00 12 -2.35743484e+01 -2.77330529e+00 -7.46164054e+00 | -2.35743484e+01 -2.77330529e+00 -7.46164054e+00 13 2.25474622e+01 3.66189571e+00 -7.37049559e+00 | 2.25474622e+01 3.66189571e+00 -7.37049559e+00 14 2.33227818e+01 -2.95519312e+00 8.16419918e+00 | 2.33227818e+01 -2.95519312e+00 8.16419918e+00 15 -2.22958956e+01 2.06660270e+00 6.66793695e+00 | -2.22958956e+01 2.06660270e+00 6.66793695e+00 ------------------------------------------------------------------------------------------------------------------------ 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=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 18.60286186175658 2^p V(r_1,...,r_N) = 18.602861861756594 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 -2.87973110e+01 -6.57791529e+00 -2.68161166e+01 | -2.87973110e+01 -6.57791529e+00 -2.68161166e+01 1 3.01640081e+01 5.12125118e+00 -2.70015328e+01 | 3.01640081e+01 5.12125118e+00 -2.70015328e+01 2 2.90803397e+01 -3.18423937e+00 2.75792422e+01 | 2.90803397e+01 -3.18423937e+00 2.75792422e+01 3 -3.04470367e+01 4.64090348e+00 2.62384073e+01 | -3.04470367e+01 4.64090348e+00 2.62384073e+01 4 -2.87973110e+01 -6.57791529e+00 -2.68161166e+01 | -2.87973110e+01 -6.57791529e+00 -2.68161166e+01 5 3.01640081e+01 5.12125118e+00 -2.70015328e+01 | 3.01640081e+01 5.12125118e+00 -2.70015328e+01 6 2.90803397e+01 -3.18423937e+00 2.75792422e+01 | 2.90803397e+01 -3.18423937e+00 2.75792422e+01 7 -3.04470367e+01 4.64090348e+00 2.62384073e+01 | -3.04470367e+01 4.64090348e+00 2.62384073e+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=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.72550594864788 2^p V(r_1,...,r_N) = 4.7255059486478785 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 -2.32882436e+01 -2.19069087e+01 6.66053514e+00 | -2.32882436e+01 -2.19069087e+01 6.66053514e+00 1 2.23205131e+01 2.20743215e+01 4.56936339e+00 | 2.23205131e+01 2.20743215e+01 4.56936339e+00 2 2.23034228e+01 -2.17394439e+01 -5.00256948e+00 | 2.23034228e+01 -2.17394439e+01 -5.00256948e+00 3 -2.13356923e+01 2.15720310e+01 -6.22732905e+00 | -2.13356923e+01 2.15720310e+01 -6.22732905e+00 4 -2.32882436e+01 -2.19069087e+01 6.66053514e+00 | -2.32882436e+01 -2.19069087e+01 6.66053514e+00 5 2.23205131e+01 2.20743215e+01 4.56936339e+00 | 2.23205131e+01 2.20743215e+01 4.56936339e+00 6 2.23034228e+01 -2.17394439e+01 -5.00256948e+00 | 2.23034228e+01 -2.17394439e+01 -5.00256948e+00 7 -2.13356923e+01 2.15720310e+01 -6.22732905e+00 | -2.13356923e+01 2.15720310e+01 -6.22732905e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = TTT (Configuration in file "config-AuPt-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 71.28492947919474 2^p V(r_1,...,r_N) = 71.2849294791948 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 3.14667236e+01 -9.33631713e+00 1.12547837e+01 | 3.14667236e+01 -9.33631713e+00 1.12547837e+01 1 -2.90317730e+01 2.47829354e+01 1.63137398e+01 | -2.90317730e+01 2.47829354e+01 1.63137398e+01 2 -2.17142420e+01 -8.45709955e+00 -2.41446381e+01 | -2.17142420e+01 -8.45709955e+00 -2.41446381e+01 3 1.92792913e+01 -6.98951874e+00 -3.42388540e+00 | 1.92792913e+01 -6.98951874e+00 -3.42388540e+00 4 3.14667236e+01 -9.33631713e+00 1.12547837e+01 | 3.14667236e+01 -9.33631713e+00 1.12547837e+01 5 -2.90317730e+01 2.47829354e+01 1.63137398e+01 | -2.90317730e+01 2.47829354e+01 1.63137398e+01 6 -2.17142420e+01 -8.45709955e+00 -2.41446381e+01 | -2.17142420e+01 -8.45709955e+00 -2.41446381e+01 7 1.92792913e+01 -6.98951874e+00 -3.42388540e+00 | 1.92792913e+01 -6.98951874e+00 -3.42388540e+00 8 3.14667236e+01 -9.33631713e+00 1.12547837e+01 | 3.14667236e+01 -9.33631713e+00 1.12547837e+01 9 -2.90317730e+01 2.47829354e+01 1.63137398e+01 | -2.90317730e+01 2.47829354e+01 1.63137398e+01 10 -2.17142420e+01 -8.45709955e+00 -2.41446381e+01 | -2.17142420e+01 -8.45709955e+00 -2.41446381e+01 11 1.92792913e+01 -6.98951874e+00 -3.42388540e+00 | 1.92792913e+01 -6.98951874e+00 -3.42388540e+00 12 3.14667236e+01 -9.33631713e+00 1.12547837e+01 | 3.14667236e+01 -9.33631713e+00 1.12547837e+01 13 -2.90317730e+01 2.47829354e+01 1.63137398e+01 | -2.90317730e+01 2.47829354e+01 1.63137398e+01 14 -2.17142420e+01 -8.45709955e+00 -2.41446381e+01 | -2.17142420e+01 -8.45709955e+00 -2.41446381e+01 15 1.92792913e+01 -6.98951874e+00 -3.42388540e+00 | 1.92792913e+01 -6.98951874e+00 -3.42388540e+00 16 3.14667236e+01 -9.33631713e+00 1.12547837e+01 | 3.14667236e+01 -9.33631713e+00 1.12547837e+01 17 -2.90317730e+01 2.47829354e+01 1.63137398e+01 | -2.90317730e+01 2.47829354e+01 1.63137398e+01 18 -2.17142420e+01 -8.45709955e+00 -2.41446381e+01 | -2.17142420e+01 -8.45709955e+00 -2.41446381e+01 19 1.92792913e+01 -6.98951874e+00 -3.42388540e+00 | 1.92792913e+01 -6.98951874e+00 -3.42388540e+00 20 3.14667236e+01 -9.33631713e+00 1.12547837e+01 | 3.14667236e+01 -9.33631713e+00 1.12547837e+01 21 -2.90317730e+01 2.47829354e+01 1.63137398e+01 | -2.90317730e+01 2.47829354e+01 1.63137398e+01 22 -2.17142420e+01 -8.45709955e+00 -2.41446381e+01 | -2.17142420e+01 -8.45709955e+00 -2.41446381e+01 23 1.92792913e+01 -6.98951874e+00 -3.42388540e+00 | 1.92792913e+01 -6.98951874e+00 -3.42388540e+00 24 3.14667236e+01 -9.33631713e+00 1.12547837e+01 | 3.14667236e+01 -9.33631713e+00 1.12547837e+01 25 -2.90317730e+01 2.47829354e+01 1.63137398e+01 | -2.90317730e+01 2.47829354e+01 1.63137398e+01 26 -2.17142420e+01 -8.45709955e+00 -2.41446381e+01 | -2.17142420e+01 -8.45709955e+00 -2.41446381e+01 27 1.92792913e+01 -6.98951874e+00 -3.42388540e+00 | 1.92792913e+01 -6.98951874e+00 -3.42388540e+00 28 3.14667236e+01 -9.33631713e+00 1.12547837e+01 | 3.14667236e+01 -9.33631713e+00 1.12547837e+01 29 -2.90317730e+01 2.47829354e+01 1.63137398e+01 | -2.90317730e+01 2.47829354e+01 1.63137398e+01 30 -2.17142420e+01 -8.45709955e+00 -2.41446381e+01 | -2.17142420e+01 -8.45709955e+00 -2.41446381e+01 31 1.92792913e+01 -6.98951874e+00 -3.42388540e+00 | 1.92792913e+01 -6.98951874e+00 -3.42388540e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = TTF (Configuration in file "config-AuPt-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 161.8928849189083 2^p V(r_1,...,r_N) = 161.89288491890795 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 -8.37184027e+00 4.99019937e+00 -5.19923211e+01 | -8.37184027e+00 4.99019937e+00 -5.19923211e+01 1 9.18968938e+00 1.84441669e+00 -5.15323143e+01 | 9.18968938e+00 1.84441669e+00 -5.15323143e+01 2 9.67602985e+00 -7.99569530e+00 5.20015820e+01 | 9.67602985e+00 -7.99569530e+00 5.20015820e+01 3 -1.04938790e+01 1.16107923e+00 5.15230535e+01 | -1.04938790e+01 1.16107923e+00 5.15230535e+01 4 -8.37184027e+00 4.99019937e+00 -5.19923211e+01 | -8.37184027e+00 4.99019937e+00 -5.19923211e+01 5 9.18968938e+00 1.84441669e+00 -5.15323143e+01 | 9.18968938e+00 1.84441669e+00 -5.15323143e+01 6 9.67602985e+00 -7.99569530e+00 5.20015820e+01 | 9.67602985e+00 -7.99569530e+00 5.20015820e+01 7 -1.04938790e+01 1.16107923e+00 5.15230535e+01 | -1.04938790e+01 1.16107923e+00 5.15230535e+01 8 -8.37184027e+00 4.99019937e+00 -5.19923211e+01 | -8.37184027e+00 4.99019937e+00 -5.19923211e+01 9 9.18968938e+00 1.84441669e+00 -5.15323143e+01 | 9.18968938e+00 1.84441669e+00 -5.15323143e+01 10 9.67602985e+00 -7.99569530e+00 5.20015820e+01 | 9.67602985e+00 -7.99569530e+00 5.20015820e+01 11 -1.04938790e+01 1.16107923e+00 5.15230535e+01 | -1.04938790e+01 1.16107923e+00 5.15230535e+01 12 -8.37184027e+00 4.99019937e+00 -5.19923211e+01 | -8.37184027e+00 4.99019937e+00 -5.19923211e+01 13 9.18968938e+00 1.84441669e+00 -5.15323143e+01 | 9.18968938e+00 1.84441669e+00 -5.15323143e+01 14 9.67602985e+00 -7.99569530e+00 5.20015820e+01 | 9.67602985e+00 -7.99569530e+00 5.20015820e+01 15 -1.04938790e+01 1.16107923e+00 5.15230535e+01 | -1.04938790e+01 1.16107923e+00 5.15230535e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = TFT (Configuration in file "config-AuPt-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 57.2182520568236 2^p V(r_1,...,r_N) = 57.218252056823694 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 -9.49341802e+00 -2.92640778e+01 -1.65908527e+01 | -9.49341802e+00 -2.92640778e+01 -1.65908527e+01 1 8.43287444e+00 2.13357958e+01 -2.00288742e+01 | 8.43287444e+00 2.13357958e+01 -2.00288742e+01 2 1.69384145e+01 -2.94934923e+01 1.14719624e+01 | 1.69384145e+01 -2.94934923e+01 1.14719624e+01 3 -1.58778710e+01 3.74217743e+01 2.51477645e+01 | -1.58778710e+01 3.74217743e+01 2.51477645e+01 4 -9.49341802e+00 -2.92640778e+01 -1.65908527e+01 | -9.49341802e+00 -2.92640778e+01 -1.65908527e+01 5 8.43287444e+00 2.13357958e+01 -2.00288742e+01 | 8.43287444e+00 2.13357958e+01 -2.00288742e+01 6 1.69384145e+01 -2.94934923e+01 1.14719624e+01 | 1.69384145e+01 -2.94934923e+01 1.14719624e+01 7 -1.58778710e+01 3.74217743e+01 2.51477645e+01 | -1.58778710e+01 3.74217743e+01 2.51477645e+01 8 -9.49341802e+00 -2.92640778e+01 -1.65908527e+01 | -9.49341802e+00 -2.92640778e+01 -1.65908527e+01 9 8.43287444e+00 2.13357958e+01 -2.00288742e+01 | 8.43287444e+00 2.13357958e+01 -2.00288742e+01 10 1.69384145e+01 -2.94934923e+01 1.14719624e+01 | 1.69384145e+01 -2.94934923e+01 1.14719624e+01 11 -1.58778710e+01 3.74217743e+01 2.51477645e+01 | -1.58778710e+01 3.74217743e+01 2.51477645e+01 12 -9.49341802e+00 -2.92640778e+01 -1.65908527e+01 | -9.49341802e+00 -2.92640778e+01 -1.65908527e+01 13 8.43287444e+00 2.13357958e+01 -2.00288742e+01 | 8.43287444e+00 2.13357958e+01 -2.00288742e+01 14 1.69384145e+01 -2.94934923e+01 1.14719624e+01 | 1.69384145e+01 -2.94934923e+01 1.14719624e+01 15 -1.58778710e+01 3.74217743e+01 2.51477645e+01 | -1.58778710e+01 3.74217743e+01 2.51477645e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = TFF (Configuration in file "config-AuPt-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 103.20472854120823 2^p V(r_1,...,r_N) = 103.20472854120824 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 -6.24729115e+01 -6.40040236e+01 -7.08607906e+01 | -6.24729115e+01 -6.40040236e+01 -7.08607906e+01 1 3.32447641e+01 9.50391045e+01 -6.02806429e+01 | 3.32447641e+01 9.50391045e+01 -6.02806429e+01 2 5.21038340e+01 -7.88056913e+01 9.58146375e+01 | 5.21038340e+01 -7.88056913e+01 9.58146375e+01 3 -2.28756866e+01 4.77706104e+01 3.53267960e+01 | -2.28756866e+01 4.77706104e+01 3.53267960e+01 4 -6.24729115e+01 -6.40040236e+01 -7.08607906e+01 | -6.24729115e+01 -6.40040236e+01 -7.08607906e+01 5 3.32447641e+01 9.50391045e+01 -6.02806429e+01 | 3.32447641e+01 9.50391045e+01 -6.02806429e+01 6 5.21038340e+01 -7.88056913e+01 9.58146375e+01 | 5.21038340e+01 -7.88056913e+01 9.58146375e+01 7 -2.28756866e+01 4.77706104e+01 3.53267960e+01 | -2.28756866e+01 4.77706104e+01 3.53267960e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = FTT (Configuration in file "config-AuPt-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 63.79858792431528 2^p V(r_1,...,r_N) = 63.79858792431522 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 -2.22222117e+01 -2.12418994e+01 -1.13549100e+01 | -2.22222117e+01 -2.12418994e+01 -1.13549100e+01 1 3.25465681e+01 4.42809816e+01 -4.04871264e+01 | 3.25465681e+01 4.42809816e+01 -4.04871264e+01 2 1.52422935e+01 -3.73100082e+01 3.38197595e+01 | 1.52422935e+01 -3.73100082e+01 3.38197595e+01 3 -2.55666499e+01 1.42709260e+01 1.80222769e+01 | -2.55666499e+01 1.42709260e+01 1.80222769e+01 4 -2.22222117e+01 -2.12418994e+01 -1.13549100e+01 | -2.22222117e+01 -2.12418994e+01 -1.13549100e+01 5 3.25465681e+01 4.42809816e+01 -4.04871264e+01 | 3.25465681e+01 4.42809816e+01 -4.04871264e+01 6 1.52422935e+01 -3.73100082e+01 3.38197595e+01 | 1.52422935e+01 -3.73100082e+01 3.38197595e+01 7 -2.55666499e+01 1.42709260e+01 1.80222769e+01 | -2.55666499e+01 1.42709260e+01 1.80222769e+01 8 -2.22222117e+01 -2.12418994e+01 -1.13549100e+01 | -2.22222117e+01 -2.12418994e+01 -1.13549100e+01 9 3.25465681e+01 4.42809816e+01 -4.04871264e+01 | 3.25465681e+01 4.42809816e+01 -4.04871264e+01 10 1.52422935e+01 -3.73100082e+01 3.38197595e+01 | 1.52422935e+01 -3.73100082e+01 3.38197595e+01 11 -2.55666499e+01 1.42709260e+01 1.80222769e+01 | -2.55666499e+01 1.42709260e+01 1.80222769e+01 12 -2.22222117e+01 -2.12418994e+01 -1.13549100e+01 | -2.22222117e+01 -2.12418994e+01 -1.13549100e+01 13 3.25465681e+01 4.42809816e+01 -4.04871264e+01 | 3.25465681e+01 4.42809816e+01 -4.04871264e+01 14 1.52422935e+01 -3.73100082e+01 3.38197595e+01 | 1.52422935e+01 -3.73100082e+01 3.38197595e+01 15 -2.55666499e+01 1.42709260e+01 1.80222769e+01 | -2.55666499e+01 1.42709260e+01 1.80222769e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = FTF (Configuration in file "config-AuPt-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 70.58780139843509 2^p V(r_1,...,r_N) = 70.58780139843512 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 -3.62002870e+01 -1.72003678e+01 -5.57926600e+01 | -3.62002870e+01 -1.72003678e+01 -5.57926600e+01 1 4.96812864e+01 2.40866536e+00 -5.95192960e+01 | 4.96812864e+01 2.40866536e+00 -5.95192960e+01 2 5.04430681e+01 3.35627255e+00 5.18646388e+01 | 5.04430681e+01 3.35627255e+00 5.18646388e+01 3 -6.39240675e+01 1.14354298e+01 6.34473172e+01 | -6.39240675e+01 1.14354298e+01 6.34473172e+01 4 -3.62002870e+01 -1.72003678e+01 -5.57926600e+01 | -3.62002870e+01 -1.72003678e+01 -5.57926600e+01 5 4.96812864e+01 2.40866536e+00 -5.95192960e+01 | 4.96812864e+01 2.40866536e+00 -5.95192960e+01 6 5.04430681e+01 3.35627255e+00 5.18646388e+01 | 5.04430681e+01 3.35627255e+00 5.18646388e+01 7 -6.39240675e+01 1.14354298e+01 6.34473172e+01 | -6.39240675e+01 1.14354298e+01 6.34473172e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = FFT (Configuration in file "config-AuPt-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 77.76333108505438 2^p V(r_1,...,r_N) = 77.76333108505435 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 -5.24564198e+01 -6.47993916e+01 -2.43709025e+01 | -5.24564198e+01 -6.47993916e+01 -2.43709025e+01 1 5.62314020e+01 6.34544274e+01 7.40604036e+00 | 5.62314020e+01 6.34544274e+01 7.40604036e+00 2 4.50040779e+01 -4.41823586e+01 -4.14171872e+00 | 4.50040779e+01 -4.41823586e+01 -4.14171872e+00 3 -4.87790601e+01 4.55273229e+01 2.11065809e+01 | -4.87790601e+01 4.55273229e+01 2.11065809e+01 4 -5.24564198e+01 -6.47993916e+01 -2.43709025e+01 | -5.24564198e+01 -6.47993916e+01 -2.43709025e+01 5 5.62314020e+01 6.34544274e+01 7.40604036e+00 | 5.62314020e+01 6.34544274e+01 7.40604036e+00 6 4.50040779e+01 -4.41823586e+01 -4.14171872e+00 | 4.50040779e+01 -4.41823586e+01 -4.14171872e+00 7 -4.87790601e+01 4.55273229e+01 2.11065809e+01 | -4.87790601e+01 4.55273229e+01 2.11065809e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute. === Verification check vc-periodicity-support end (2022-11-29 18:16:04) ===