Model Extended KIM ID = === Verification check vc-periodicity-support start (2022-05-23 19:03:35) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 Supported species : Mo U random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTT (Configuration in file "config-Mo-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)) = -81.4524308777754 2^p V(r_1,...,r_N) = -81.45243087777341 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 1.42705015e+00 1.04036726e+00 1.98722708e+00 | 1.42705015e+00 1.04036726e+00 1.98722708e+00 1 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 | 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 2 -2.20491128e+00 -2.01901988e+00 1.93242302e+00 | -2.20491128e+00 -2.01901988e+00 1.93242302e+00 3 -4.98817443e-01 1.63208108e+00 -1.88019813e+00 | -4.98817443e-01 1.63208108e+00 -1.88019813e+00 4 1.42705015e+00 1.04036726e+00 1.98722708e+00 | 1.42705015e+00 1.04036726e+00 1.98722708e+00 5 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 | 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 6 -2.20491128e+00 -2.01901988e+00 1.93242302e+00 | -2.20491128e+00 -2.01901988e+00 1.93242302e+00 7 -4.98817443e-01 1.63208108e+00 -1.88019813e+00 | -4.98817443e-01 1.63208108e+00 -1.88019813e+00 8 1.42705015e+00 1.04036726e+00 1.98722708e+00 | 1.42705015e+00 1.04036726e+00 1.98722708e+00 9 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 | 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 10 -2.20491128e+00 -2.01901988e+00 1.93242302e+00 | -2.20491128e+00 -2.01901988e+00 1.93242302e+00 11 -4.98817443e-01 1.63208108e+00 -1.88019813e+00 | -4.98817443e-01 1.63208108e+00 -1.88019813e+00 12 1.42705015e+00 1.04036726e+00 1.98722708e+00 | 1.42705015e+00 1.04036726e+00 1.98722708e+00 13 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 | 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 14 -2.20491128e+00 -2.01901988e+00 1.93242302e+00 | -2.20491128e+00 -2.01901988e+00 1.93242302e+00 15 -4.98817443e-01 1.63208108e+00 -1.88019813e+00 | -4.98817443e-01 1.63208108e+00 -1.88019813e+00 16 1.42705015e+00 1.04036726e+00 1.98722708e+00 | 1.42705015e+00 1.04036726e+00 1.98722708e+00 17 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 | 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 18 -2.20491128e+00 -2.01901988e+00 1.93242302e+00 | -2.20491128e+00 -2.01901988e+00 1.93242302e+00 19 -4.98817443e-01 1.63208108e+00 -1.88019813e+00 | -4.98817443e-01 1.63208108e+00 -1.88019813e+00 20 1.42705015e+00 1.04036726e+00 1.98722708e+00 | 1.42705015e+00 1.04036726e+00 1.98722708e+00 21 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 | 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 22 -2.20491128e+00 -2.01901988e+00 1.93242302e+00 | -2.20491128e+00 -2.01901988e+00 1.93242302e+00 23 -4.98817443e-01 1.63208108e+00 -1.88019813e+00 | -4.98817443e-01 1.63208108e+00 -1.88019813e+00 24 1.42705015e+00 1.04036726e+00 1.98722708e+00 | 1.42705015e+00 1.04036726e+00 1.98722708e+00 25 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 | 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 26 -2.20491128e+00 -2.01901988e+00 1.93242302e+00 | -2.20491128e+00 -2.01901988e+00 1.93242302e+00 27 -4.98817443e-01 1.63208108e+00 -1.88019813e+00 | -4.98817443e-01 1.63208108e+00 -1.88019813e+00 28 1.42705015e+00 1.04036726e+00 1.98722708e+00 | 1.42705015e+00 1.04036726e+00 1.98722708e+00 29 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 | 1.27667858e+00 -6.53428456e-01 -2.03945197e+00 30 -2.20491128e+00 -2.01901988e+00 1.93242302e+00 | -2.20491128e+00 -2.01901988e+00 1.93242302e+00 31 -4.98817443e-01 1.63208108e+00 -1.88019813e+00 | -4.98817443e-01 1.63208108e+00 -1.88019813e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTF (Configuration in file "config-Mo-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)) = -18.047431158186228 2^p V(r_1,...,r_N) = -18.047431158186228 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 -9.97153629e-01 -9.72569268e-01 -5.52311375e+00 | -9.97153629e-01 -9.72569268e-01 -5.52311375e+00 1 -1.10789127e+00 -1.63180316e+00 -4.66758943e+00 | -1.10789127e+00 -1.63180316e+00 -4.66758943e+00 2 1.10185854e+00 7.12159782e-01 5.09058994e+00 | 1.10185854e+00 7.12159782e-01 5.09058994e+00 3 1.00318636e+00 1.89221264e+00 5.10011324e+00 | 1.00318636e+00 1.89221264e+00 5.10011324e+00 4 -9.97153629e-01 -9.72569268e-01 -5.52311375e+00 | -9.97153629e-01 -9.72569268e-01 -5.52311375e+00 5 -1.10789127e+00 -1.63180316e+00 -4.66758943e+00 | -1.10789127e+00 -1.63180316e+00 -4.66758943e+00 6 1.10185854e+00 7.12159782e-01 5.09058994e+00 | 1.10185854e+00 7.12159782e-01 5.09058994e+00 7 1.00318636e+00 1.89221264e+00 5.10011324e+00 | 1.00318636e+00 1.89221264e+00 5.10011324e+00 8 -9.97153629e-01 -9.72569268e-01 -5.52311375e+00 | -9.97153629e-01 -9.72569268e-01 -5.52311375e+00 9 -1.10789127e+00 -1.63180316e+00 -4.66758943e+00 | -1.10789127e+00 -1.63180316e+00 -4.66758943e+00 10 1.10185854e+00 7.12159782e-01 5.09058994e+00 | 1.10185854e+00 7.12159782e-01 5.09058994e+00 11 1.00318636e+00 1.89221264e+00 5.10011324e+00 | 1.00318636e+00 1.89221264e+00 5.10011324e+00 12 -9.97153629e-01 -9.72569268e-01 -5.52311375e+00 | -9.97153629e-01 -9.72569268e-01 -5.52311375e+00 13 -1.10789127e+00 -1.63180316e+00 -4.66758943e+00 | -1.10789127e+00 -1.63180316e+00 -4.66758943e+00 14 1.10185854e+00 7.12159782e-01 5.09058994e+00 | 1.10185854e+00 7.12159782e-01 5.09058994e+00 15 1.00318636e+00 1.89221264e+00 5.10011324e+00 | 1.00318636e+00 1.89221264e+00 5.10011324e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFT (Configuration in file "config-Mo-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)) = -8.53183197735473 2^p V(r_1,...,r_N) = -8.531831977354724 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 6.10896324e-01 -4.77497702e+00 1.06740247e+00 | 6.10896324e-01 -4.77497702e+00 1.06740247e+00 1 4.22006377e-01 7.36663913e+00 -6.63631359e-01 | 4.22006377e-01 7.36663913e+00 -6.63631359e-01 2 1.38419518e-01 -6.03184486e+00 -5.52332329e-01 | 1.38419518e-01 -6.03184486e+00 -5.52332329e-01 3 -1.17132222e+00 3.44018276e+00 1.48561215e-01 | -1.17132222e+00 3.44018276e+00 1.48561215e-01 4 6.10896324e-01 -4.77497702e+00 1.06740247e+00 | 6.10896324e-01 -4.77497702e+00 1.06740247e+00 5 4.22006377e-01 7.36663913e+00 -6.63631359e-01 | 4.22006377e-01 7.36663913e+00 -6.63631359e-01 6 1.38419518e-01 -6.03184486e+00 -5.52332329e-01 | 1.38419518e-01 -6.03184486e+00 -5.52332329e-01 7 -1.17132222e+00 3.44018276e+00 1.48561215e-01 | -1.17132222e+00 3.44018276e+00 1.48561215e-01 8 6.10896324e-01 -4.77497702e+00 1.06740247e+00 | 6.10896324e-01 -4.77497702e+00 1.06740247e+00 9 4.22006377e-01 7.36663913e+00 -6.63631359e-01 | 4.22006377e-01 7.36663913e+00 -6.63631359e-01 10 1.38419518e-01 -6.03184486e+00 -5.52332329e-01 | 1.38419518e-01 -6.03184486e+00 -5.52332329e-01 11 -1.17132222e+00 3.44018276e+00 1.48561215e-01 | -1.17132222e+00 3.44018276e+00 1.48561215e-01 12 6.10896324e-01 -4.77497702e+00 1.06740247e+00 | 6.10896324e-01 -4.77497702e+00 1.06740247e+00 13 4.22006377e-01 7.36663913e+00 -6.63631359e-01 | 4.22006377e-01 7.36663913e+00 -6.63631359e-01 14 1.38419518e-01 -6.03184486e+00 -5.52332329e-01 | 1.38419518e-01 -6.03184486e+00 -5.52332329e-01 15 -1.17132222e+00 3.44018276e+00 1.48561215e-01 | -1.17132222e+00 3.44018276e+00 1.48561215e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFF (Configuration in file "config-Mo-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)) = -8.235475778148503 2^p V(r_1,...,r_N) = -8.2354757781485 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 -7.72668099e-01 -5.64578780e+00 -5.04514935e+00 | -7.72668099e-01 -5.64578780e+00 -5.04514935e+00 1 3.79422208e-01 6.59836425e+00 -5.08870947e+00 | 3.79422208e-01 6.59836425e+00 -5.08870947e+00 2 2.40261315e-02 -5.11110183e+00 6.18339775e+00 | 2.40261315e-02 -5.11110183e+00 6.18339775e+00 3 3.69219759e-01 4.15852538e+00 3.95046107e+00 | 3.69219759e-01 4.15852538e+00 3.95046107e+00 4 -7.72668099e-01 -5.64578780e+00 -5.04514935e+00 | -7.72668099e-01 -5.64578780e+00 -5.04514935e+00 5 3.79422208e-01 6.59836425e+00 -5.08870947e+00 | 3.79422208e-01 6.59836425e+00 -5.08870947e+00 6 2.40261315e-02 -5.11110183e+00 6.18339775e+00 | 2.40261315e-02 -5.11110183e+00 6.18339775e+00 7 3.69219759e-01 4.15852538e+00 3.95046107e+00 | 3.69219759e-01 4.15852538e+00 3.95046107e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTT (Configuration in file "config-Mo-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)) = -15.346267612146603 2^p V(r_1,...,r_N) = -15.346267612146594 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 -5.24572981e+00 -2.85999257e-01 9.45860766e-01 | -5.24572981e+00 -2.85999257e-01 9.45860766e-01 1 5.27474067e+00 9.73171879e-01 -1.98625103e+00 | 5.27474067e+00 9.73171879e-01 -1.98625103e+00 2 5.73972867e+00 1.26950955e+00 1.78991829e+00 | 5.73972867e+00 1.26950955e+00 1.78991829e+00 3 -5.76873953e+00 -1.95668217e+00 -7.49528034e-01 | -5.76873953e+00 -1.95668217e+00 -7.49528034e-01 4 -5.24572981e+00 -2.85999257e-01 9.45860766e-01 | -5.24572981e+00 -2.85999257e-01 9.45860766e-01 5 5.27474067e+00 9.73171879e-01 -1.98625103e+00 | 5.27474067e+00 9.73171879e-01 -1.98625103e+00 6 5.73972867e+00 1.26950955e+00 1.78991829e+00 | 5.73972867e+00 1.26950955e+00 1.78991829e+00 7 -5.76873953e+00 -1.95668217e+00 -7.49528034e-01 | -5.76873953e+00 -1.95668217e+00 -7.49528034e-01 8 -5.24572981e+00 -2.85999257e-01 9.45860766e-01 | -5.24572981e+00 -2.85999257e-01 9.45860766e-01 9 5.27474067e+00 9.73171879e-01 -1.98625103e+00 | 5.27474067e+00 9.73171879e-01 -1.98625103e+00 10 5.73972867e+00 1.26950955e+00 1.78991829e+00 | 5.73972867e+00 1.26950955e+00 1.78991829e+00 11 -5.76873953e+00 -1.95668217e+00 -7.49528034e-01 | -5.76873953e+00 -1.95668217e+00 -7.49528034e-01 12 -5.24572981e+00 -2.85999257e-01 9.45860766e-01 | -5.24572981e+00 -2.85999257e-01 9.45860766e-01 13 5.27474067e+00 9.73171879e-01 -1.98625103e+00 | 5.27474067e+00 9.73171879e-01 -1.98625103e+00 14 5.73972867e+00 1.26950955e+00 1.78991829e+00 | 5.73972867e+00 1.26950955e+00 1.78991829e+00 15 -5.76873953e+00 -1.95668217e+00 -7.49528034e-01 | -5.76873953e+00 -1.95668217e+00 -7.49528034e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTF (Configuration in file "config-Mo-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)) = -6.377793794993992 2^p V(r_1,...,r_N) = -6.377793794993979 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 -4.99151209e+00 7.16825754e-01 -5.61546138e+00 | -4.99151209e+00 7.16825754e-01 -5.61546138e+00 1 6.10059472e+00 5.84027985e-01 -3.82331336e+00 | 6.10059472e+00 5.84027985e-01 -3.82331336e+00 2 3.70850612e+00 -2.19016905e-01 4.31023319e+00 | 3.70850612e+00 -2.19016905e-01 4.31023319e+00 3 -4.81758876e+00 -1.08183683e+00 5.12854156e+00 | -4.81758876e+00 -1.08183683e+00 5.12854156e+00 4 -4.99151209e+00 7.16825754e-01 -5.61546138e+00 | -4.99151209e+00 7.16825754e-01 -5.61546138e+00 5 6.10059472e+00 5.84027985e-01 -3.82331336e+00 | 6.10059472e+00 5.84027985e-01 -3.82331336e+00 6 3.70850612e+00 -2.19016905e-01 4.31023319e+00 | 3.70850612e+00 -2.19016905e-01 4.31023319e+00 7 -4.81758876e+00 -1.08183683e+00 5.12854156e+00 | -4.81758876e+00 -1.08183683e+00 5.12854156e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FFT (Configuration in file "config-Mo-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)) = -10.996549516752546 2^p V(r_1,...,r_N) = -10.996549516752534 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 -4.67479514e+00 -6.06500851e+00 5.53625577e-05 | -4.67479514e+00 -6.06500851e+00 5.53625577e-05 1 5.32594907e+00 3.73797852e+00 -8.51327620e-01 | 5.32594907e+00 3.73797852e+00 -8.51327620e-01 2 4.90650876e+00 -3.98088856e+00 3.08803030e-01 | 4.90650876e+00 -3.98088856e+00 3.08803030e-01 3 -5.55766269e+00 6.30791854e+00 5.42469228e-01 | -5.55766269e+00 6.30791854e+00 5.42469228e-01 4 -4.67479514e+00 -6.06500851e+00 5.53625577e-05 | -4.67479514e+00 -6.06500851e+00 5.53625577e-05 5 5.32594907e+00 3.73797852e+00 -8.51327620e-01 | 5.32594907e+00 3.73797852e+00 -8.51327620e-01 6 4.90650876e+00 -3.98088856e+00 3.08803030e-01 | 4.90650876e+00 -3.98088856e+00 3.08803030e-01 7 -5.55766269e+00 6.30791854e+00 5.42469228e-01 | -5.55766269e+00 6.30791854e+00 5.42469228e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTT (Configuration in file "config-U-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)) = 587.1782359912856 2^p V(r_1,...,r_N) = 587.1782359912878 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 -4.50656666e+01 -4.09361128e+01 -3.73965266e+01 | -4.50656666e+01 -4.09361128e+01 -3.73965266e+01 1 5.68980284e+01 4.86312554e+01 -1.89864640e+01 | 5.68980284e+01 4.86312554e+01 -1.89864640e+01 2 5.54746663e+01 -6.05785976e+01 2.87281864e+01 | 5.54746663e+01 -6.05785976e+01 2.87281864e+01 3 -6.73070280e+01 5.28834550e+01 2.76548042e+01 | -6.73070280e+01 5.28834550e+01 2.76548042e+01 4 -4.50656666e+01 -4.09361128e+01 -3.73965266e+01 | -4.50656666e+01 -4.09361128e+01 -3.73965266e+01 5 5.68980284e+01 4.86312554e+01 -1.89864640e+01 | 5.68980284e+01 4.86312554e+01 -1.89864640e+01 6 5.54746663e+01 -6.05785976e+01 2.87281864e+01 | 5.54746663e+01 -6.05785976e+01 2.87281864e+01 7 -6.73070280e+01 5.28834550e+01 2.76548042e+01 | -6.73070280e+01 5.28834550e+01 2.76548042e+01 8 -4.50656666e+01 -4.09361128e+01 -3.73965266e+01 | -4.50656666e+01 -4.09361128e+01 -3.73965266e+01 9 5.68980284e+01 4.86312554e+01 -1.89864640e+01 | 5.68980284e+01 4.86312554e+01 -1.89864640e+01 10 5.54746663e+01 -6.05785976e+01 2.87281864e+01 | 5.54746663e+01 -6.05785976e+01 2.87281864e+01 11 -6.73070280e+01 5.28834550e+01 2.76548042e+01 | -6.73070280e+01 5.28834550e+01 2.76548042e+01 12 -4.50656666e+01 -4.09361128e+01 -3.73965266e+01 | -4.50656666e+01 -4.09361128e+01 -3.73965266e+01 13 5.68980284e+01 4.86312554e+01 -1.89864640e+01 | 5.68980284e+01 4.86312554e+01 -1.89864640e+01 14 5.54746663e+01 -6.05785976e+01 2.87281864e+01 | 5.54746663e+01 -6.05785976e+01 2.87281864e+01 15 -6.73070280e+01 5.28834550e+01 2.76548042e+01 | -6.73070280e+01 5.28834550e+01 2.76548042e+01 16 -4.50656666e+01 -4.09361128e+01 -3.73965266e+01 | -4.50656666e+01 -4.09361128e+01 -3.73965266e+01 17 5.68980284e+01 4.86312554e+01 -1.89864640e+01 | 5.68980284e+01 4.86312554e+01 -1.89864640e+01 18 5.54746663e+01 -6.05785976e+01 2.87281864e+01 | 5.54746663e+01 -6.05785976e+01 2.87281864e+01 19 -6.73070280e+01 5.28834550e+01 2.76548042e+01 | -6.73070280e+01 5.28834550e+01 2.76548042e+01 20 -4.50656666e+01 -4.09361128e+01 -3.73965266e+01 | -4.50656666e+01 -4.09361128e+01 -3.73965266e+01 21 5.68980284e+01 4.86312554e+01 -1.89864640e+01 | 5.68980284e+01 4.86312554e+01 -1.89864640e+01 22 5.54746663e+01 -6.05785976e+01 2.87281864e+01 | 5.54746663e+01 -6.05785976e+01 2.87281864e+01 23 -6.73070280e+01 5.28834550e+01 2.76548042e+01 | -6.73070280e+01 5.28834550e+01 2.76548042e+01 24 -4.50656666e+01 -4.09361128e+01 -3.73965266e+01 | -4.50656666e+01 -4.09361128e+01 -3.73965266e+01 25 5.68980284e+01 4.86312554e+01 -1.89864640e+01 | 5.68980284e+01 4.86312554e+01 -1.89864640e+01 26 5.54746663e+01 -6.05785976e+01 2.87281864e+01 | 5.54746663e+01 -6.05785976e+01 2.87281864e+01 27 -6.73070280e+01 5.28834550e+01 2.76548042e+01 | -6.73070280e+01 5.28834550e+01 2.76548042e+01 28 -4.50656666e+01 -4.09361128e+01 -3.73965266e+01 | -4.50656666e+01 -4.09361128e+01 -3.73965266e+01 29 5.68980284e+01 4.86312554e+01 -1.89864640e+01 | 5.68980284e+01 4.86312554e+01 -1.89864640e+01 30 5.54746663e+01 -6.05785976e+01 2.87281864e+01 | 5.54746663e+01 -6.05785976e+01 2.87281864e+01 31 -6.73070280e+01 5.28834550e+01 2.76548042e+01 | -6.73070280e+01 5.28834550e+01 2.76548042e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTF (Configuration in file "config-U-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)) = 474.15254067769985 2^p V(r_1,...,r_N) = 474.1525406776995 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 -5.59079142e+01 7.17063006e+01 -1.01625376e+02 | -5.59079142e+01 7.17063006e+01 -1.01625376e+02 1 5.20458585e+01 -8.55608972e+01 -9.26314612e+01 | 5.20458585e+01 -8.55608972e+01 -9.26314612e+01 2 2.67650611e+01 7.59557029e+01 9.67560723e+01 | 2.67650611e+01 7.59557029e+01 9.67560723e+01 3 -2.29030054e+01 -6.21011063e+01 9.75007652e+01 | -2.29030054e+01 -6.21011063e+01 9.75007652e+01 4 -5.59079142e+01 7.17063006e+01 -1.01625376e+02 | -5.59079142e+01 7.17063006e+01 -1.01625376e+02 5 5.20458585e+01 -8.55608972e+01 -9.26314612e+01 | 5.20458585e+01 -8.55608972e+01 -9.26314612e+01 6 2.67650611e+01 7.59557029e+01 9.67560723e+01 | 2.67650611e+01 7.59557029e+01 9.67560723e+01 7 -2.29030054e+01 -6.21011063e+01 9.75007652e+01 | -2.29030054e+01 -6.21011063e+01 9.75007652e+01 8 -5.59079142e+01 7.17063006e+01 -1.01625376e+02 | -5.59079142e+01 7.17063006e+01 -1.01625376e+02 9 5.20458585e+01 -8.55608972e+01 -9.26314612e+01 | 5.20458585e+01 -8.55608972e+01 -9.26314612e+01 10 2.67650611e+01 7.59557029e+01 9.67560723e+01 | 2.67650611e+01 7.59557029e+01 9.67560723e+01 11 -2.29030054e+01 -6.21011063e+01 9.75007652e+01 | -2.29030054e+01 -6.21011063e+01 9.75007652e+01 12 -5.59079142e+01 7.17063006e+01 -1.01625376e+02 | -5.59079142e+01 7.17063006e+01 -1.01625376e+02 13 5.20458585e+01 -8.55608972e+01 -9.26314612e+01 | 5.20458585e+01 -8.55608972e+01 -9.26314612e+01 14 2.67650611e+01 7.59557029e+01 9.67560723e+01 | 2.67650611e+01 7.59557029e+01 9.67560723e+01 15 -2.29030054e+01 -6.21011063e+01 9.75007652e+01 | -2.29030054e+01 -6.21011063e+01 9.75007652e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFT (Configuration in file "config-U-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)) = 216.66624727263078 2^p V(r_1,...,r_N) = 216.66624727263104 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 3.68450560e+01 -6.28611007e+01 -2.14679673e+01 | 3.68450560e+01 -6.28611007e+01 -2.14679673e+01 1 -3.42408681e+01 5.69054684e+01 -4.98573208e+01 | -3.42408681e+01 5.69054684e+01 -4.98573208e+01 2 -2.48291410e+01 -5.06652273e+01 1.87745400e+01 | -2.48291410e+01 -5.06652273e+01 1.87745400e+01 3 2.22249531e+01 5.66208596e+01 5.25507481e+01 | 2.22249531e+01 5.66208596e+01 5.25507481e+01 4 3.68450560e+01 -6.28611007e+01 -2.14679673e+01 | 3.68450560e+01 -6.28611007e+01 -2.14679673e+01 5 -3.42408681e+01 5.69054684e+01 -4.98573208e+01 | -3.42408681e+01 5.69054684e+01 -4.98573208e+01 6 -2.48291410e+01 -5.06652273e+01 1.87745400e+01 | -2.48291410e+01 -5.06652273e+01 1.87745400e+01 7 2.22249531e+01 5.66208596e+01 5.25507481e+01 | 2.22249531e+01 5.66208596e+01 5.25507481e+01 8 3.68450560e+01 -6.28611007e+01 -2.14679673e+01 | 3.68450560e+01 -6.28611007e+01 -2.14679673e+01 9 -3.42408681e+01 5.69054684e+01 -4.98573208e+01 | -3.42408681e+01 5.69054684e+01 -4.98573208e+01 10 -2.48291410e+01 -5.06652273e+01 1.87745400e+01 | -2.48291410e+01 -5.06652273e+01 1.87745400e+01 11 2.22249531e+01 5.66208596e+01 5.25507481e+01 | 2.22249531e+01 5.66208596e+01 5.25507481e+01 12 3.68450560e+01 -6.28611007e+01 -2.14679673e+01 | 3.68450560e+01 -6.28611007e+01 -2.14679673e+01 13 -3.42408681e+01 5.69054684e+01 -4.98573208e+01 | -3.42408681e+01 5.69054684e+01 -4.98573208e+01 14 -2.48291410e+01 -5.06652273e+01 1.87745400e+01 | -2.48291410e+01 -5.06652273e+01 1.87745400e+01 15 2.22249531e+01 5.66208596e+01 5.25507481e+01 | 2.22249531e+01 5.66208596e+01 5.25507481e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFF (Configuration in file "config-U-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)) = 62.71638089393878 2^p V(r_1,...,r_N) = 62.716380893938805 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 -2.27264246e+01 -4.34234628e+01 -4.23250008e+01 | -2.27264246e+01 -4.34234628e+01 -4.23250008e+01 1 3.25592477e+01 3.65496908e+01 -4.56482783e+01 | 3.25592477e+01 3.65496908e+01 -4.56482783e+01 2 2.61827011e+01 -4.35559985e+01 3.64248552e+01 | 2.61827011e+01 -4.35559985e+01 3.64248552e+01 3 -3.60155242e+01 5.04297705e+01 5.15484239e+01 | -3.60155242e+01 5.04297705e+01 5.15484239e+01 4 -2.27264246e+01 -4.34234628e+01 -4.23250008e+01 | -2.27264246e+01 -4.34234628e+01 -4.23250008e+01 5 3.25592477e+01 3.65496908e+01 -4.56482783e+01 | 3.25592477e+01 3.65496908e+01 -4.56482783e+01 6 2.61827011e+01 -4.35559985e+01 3.64248552e+01 | 2.61827011e+01 -4.35559985e+01 3.64248552e+01 7 -3.60155242e+01 5.04297705e+01 5.15484239e+01 | -3.60155242e+01 5.04297705e+01 5.15484239e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTT (Configuration in file "config-U-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)) = 314.31915278893825 2^p V(r_1,...,r_N) = 314.3191527889382 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 -8.54832837e+01 -1.97342439e+01 -5.11777233e+01 | -8.54832837e+01 -1.97342439e+01 -5.11777233e+01 1 8.39029004e+01 2.75147565e+01 -1.94403751e+01 | 8.39029004e+01 2.75147565e+01 -1.94403751e+01 2 8.40016339e+01 -3.66400174e+01 3.07162714e+01 | 8.40016339e+01 -3.66400174e+01 3.07162714e+01 3 -8.24212505e+01 2.88595047e+01 3.99018271e+01 | -8.24212505e+01 2.88595047e+01 3.99018271e+01 4 -8.54832837e+01 -1.97342439e+01 -5.11777233e+01 | -8.54832837e+01 -1.97342439e+01 -5.11777233e+01 5 8.39029004e+01 2.75147565e+01 -1.94403751e+01 | 8.39029004e+01 2.75147565e+01 -1.94403751e+01 6 8.40016339e+01 -3.66400174e+01 3.07162714e+01 | 8.40016339e+01 -3.66400174e+01 3.07162714e+01 7 -8.24212505e+01 2.88595047e+01 3.99018271e+01 | -8.24212505e+01 2.88595047e+01 3.99018271e+01 8 -8.54832837e+01 -1.97342439e+01 -5.11777233e+01 | -8.54832837e+01 -1.97342439e+01 -5.11777233e+01 9 8.39029004e+01 2.75147565e+01 -1.94403751e+01 | 8.39029004e+01 2.75147565e+01 -1.94403751e+01 10 8.40016339e+01 -3.66400174e+01 3.07162714e+01 | 8.40016339e+01 -3.66400174e+01 3.07162714e+01 11 -8.24212505e+01 2.88595047e+01 3.99018271e+01 | -8.24212505e+01 2.88595047e+01 3.99018271e+01 12 -8.54832837e+01 -1.97342439e+01 -5.11777233e+01 | -8.54832837e+01 -1.97342439e+01 -5.11777233e+01 13 8.39029004e+01 2.75147565e+01 -1.94403751e+01 | 8.39029004e+01 2.75147565e+01 -1.94403751e+01 14 8.40016339e+01 -3.66400174e+01 3.07162714e+01 | 8.40016339e+01 -3.66400174e+01 3.07162714e+01 15 -8.24212505e+01 2.88595047e+01 3.99018271e+01 | -8.24212505e+01 2.88595047e+01 3.99018271e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTF (Configuration in file "config-U-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)) = 134.6496464307062 2^p V(r_1,...,r_N) = 134.64964643070616 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 -6.39578531e+01 7.24738071e+00 -7.12514010e+01 | -6.39578531e+01 7.24738071e+00 -7.12514010e+01 1 7.08506511e+01 1.32566083e+01 -7.99798903e+01 | 7.08506511e+01 1.32566083e+01 -7.99798903e+01 2 6.46467389e+01 -2.15153527e+01 8.49134051e+01 | 6.46467389e+01 -2.15153527e+01 8.49134051e+01 3 -7.15395370e+01 1.01136367e+00 6.63178862e+01 | -7.15395370e+01 1.01136367e+00 6.63178862e+01 4 -6.39578531e+01 7.24738071e+00 -7.12514010e+01 | -6.39578531e+01 7.24738071e+00 -7.12514010e+01 5 7.08506511e+01 1.32566083e+01 -7.99798903e+01 | 7.08506511e+01 1.32566083e+01 -7.99798903e+01 6 6.46467389e+01 -2.15153527e+01 8.49134051e+01 | 6.46467389e+01 -2.15153527e+01 8.49134051e+01 7 -7.15395370e+01 1.01136367e+00 6.63178862e+01 | -7.15395370e+01 1.01136367e+00 6.63178862e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FFT (Configuration in file "config-U-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)) = 85.95058927102271 2^p V(r_1,...,r_N) = 85.95058927102272 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 -5.66785645e+01 -6.26197894e+01 2.23540961e+01 | -5.66785645e+01 -6.26197894e+01 2.23540961e+01 1 6.14388918e+01 5.57773572e+01 1.67889036e+01 | 6.14388918e+01 5.57773572e+01 1.67889036e+01 2 4.67605965e+01 -4.13037906e+01 -2.63280456e+01 | 4.67605965e+01 -4.13037906e+01 -2.63280456e+01 3 -5.15209238e+01 4.81462229e+01 -1.28149541e+01 | -5.15209238e+01 4.81462229e+01 -1.28149541e+01 4 -5.66785645e+01 -6.26197894e+01 2.23540961e+01 | -5.66785645e+01 -6.26197894e+01 2.23540961e+01 5 6.14388918e+01 5.57773572e+01 1.67889036e+01 | 6.14388918e+01 5.57773572e+01 1.67889036e+01 6 4.67605965e+01 -4.13037906e+01 -2.63280456e+01 | 4.67605965e+01 -4.13037906e+01 -2.63280456e+01 7 -5.15209238e+01 4.81462229e+01 -1.28149541e+01 | -5.15209238e+01 4.81462229e+01 -1.28149541e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U, PBC = TTT (Configuration in file "config-MoU-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)) = 178.8506701867405 2^p V(r_1,...,r_N) = 178.85067018674104 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 -5.82411052e+00 -8.22569595e+00 1.02911859e+01 | -5.82411052e+00 -8.22569595e+00 1.02911859e+01 1 3.86461233e+00 4.98308371e+00 4.95414927e+00 | 3.86461233e+00 4.98308371e+00 4.95414927e+00 2 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 | 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 3 -1.06357246e+01 3.26035911e+01 -7.02391715e+00 | -1.06357246e+01 3.26035911e+01 -7.02391715e+00 4 -5.82411052e+00 -8.22569595e+00 1.02911859e+01 | -5.82411052e+00 -8.22569595e+00 1.02911859e+01 5 3.86461233e+00 4.98308371e+00 4.95414927e+00 | 3.86461233e+00 4.98308371e+00 4.95414927e+00 6 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 | 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 7 -1.06357246e+01 3.26035911e+01 -7.02391715e+00 | -1.06357246e+01 3.26035911e+01 -7.02391715e+00 8 -5.82411052e+00 -8.22569595e+00 1.02911859e+01 | -5.82411052e+00 -8.22569595e+00 1.02911859e+01 9 3.86461233e+00 4.98308371e+00 4.95414927e+00 | 3.86461233e+00 4.98308371e+00 4.95414927e+00 10 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 | 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 11 -1.06357246e+01 3.26035911e+01 -7.02391715e+00 | -1.06357246e+01 3.26035911e+01 -7.02391715e+00 12 -5.82411052e+00 -8.22569595e+00 1.02911859e+01 | -5.82411052e+00 -8.22569595e+00 1.02911859e+01 13 3.86461233e+00 4.98308371e+00 4.95414927e+00 | 3.86461233e+00 4.98308371e+00 4.95414927e+00 14 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 | 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 15 -1.06357246e+01 3.26035911e+01 -7.02391715e+00 | -1.06357246e+01 3.26035911e+01 -7.02391715e+00 16 -5.82411052e+00 -8.22569595e+00 1.02911859e+01 | -5.82411052e+00 -8.22569595e+00 1.02911859e+01 17 3.86461233e+00 4.98308371e+00 4.95414927e+00 | 3.86461233e+00 4.98308371e+00 4.95414927e+00 18 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 | 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 19 -1.06357246e+01 3.26035911e+01 -7.02391715e+00 | -1.06357246e+01 3.26035911e+01 -7.02391715e+00 20 -5.82411052e+00 -8.22569595e+00 1.02911859e+01 | -5.82411052e+00 -8.22569595e+00 1.02911859e+01 21 3.86461233e+00 4.98308371e+00 4.95414927e+00 | 3.86461233e+00 4.98308371e+00 4.95414927e+00 22 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 | 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 23 -1.06357246e+01 3.26035911e+01 -7.02391715e+00 | -1.06357246e+01 3.26035911e+01 -7.02391715e+00 24 -5.82411052e+00 -8.22569595e+00 1.02911859e+01 | -5.82411052e+00 -8.22569595e+00 1.02911859e+01 25 3.86461233e+00 4.98308371e+00 4.95414927e+00 | 3.86461233e+00 4.98308371e+00 4.95414927e+00 26 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 | 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 27 -1.06357246e+01 3.26035911e+01 -7.02391715e+00 | -1.06357246e+01 3.26035911e+01 -7.02391715e+00 28 -5.82411052e+00 -8.22569595e+00 1.02911859e+01 | -5.82411052e+00 -8.22569595e+00 1.02911859e+01 29 3.86461233e+00 4.98308371e+00 4.95414927e+00 | 3.86461233e+00 4.98308371e+00 4.95414927e+00 30 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 | 1.25952228e+01 -2.93609788e+01 -8.22141798e+00 31 -1.06357246e+01 3.26035911e+01 -7.02391715e+00 | -1.06357246e+01 3.26035911e+01 -7.02391715e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U, PBC = TTF (Configuration in file "config-MoU-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)) = 163.02482915516816 2^p V(r_1,...,r_N) = 163.02482915516836 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 -1.86406163e-02 -3.80788491e+00 -1.95912942e+01 | -1.86406163e-02 -3.80788491e+00 -1.95912942e+01 1 1.48424457e+00 8.63440994e+00 -6.24580441e+01 | 1.48424457e+00 8.63440994e+00 -6.24580441e+01 2 8.00865283e-01 -3.75515763e+00 2.48991871e+01 | 8.00865283e-01 -3.75515763e+00 2.48991871e+01 3 -2.26646924e+00 -1.07136740e+00 5.71501511e+01 | -2.26646924e+00 -1.07136740e+00 5.71501511e+01 4 -1.86406163e-02 -3.80788491e+00 -1.95912942e+01 | -1.86406163e-02 -3.80788491e+00 -1.95912942e+01 5 1.48424457e+00 8.63440994e+00 -6.24580441e+01 | 1.48424457e+00 8.63440994e+00 -6.24580441e+01 6 8.00865283e-01 -3.75515763e+00 2.48991871e+01 | 8.00865283e-01 -3.75515763e+00 2.48991871e+01 7 -2.26646924e+00 -1.07136740e+00 5.71501511e+01 | -2.26646924e+00 -1.07136740e+00 5.71501511e+01 8 -1.86406163e-02 -3.80788491e+00 -1.95912942e+01 | -1.86406163e-02 -3.80788491e+00 -1.95912942e+01 9 1.48424457e+00 8.63440994e+00 -6.24580441e+01 | 1.48424457e+00 8.63440994e+00 -6.24580441e+01 10 8.00865283e-01 -3.75515763e+00 2.48991871e+01 | 8.00865283e-01 -3.75515763e+00 2.48991871e+01 11 -2.26646924e+00 -1.07136740e+00 5.71501511e+01 | -2.26646924e+00 -1.07136740e+00 5.71501511e+01 12 -1.86406163e-02 -3.80788491e+00 -1.95912942e+01 | -1.86406163e-02 -3.80788491e+00 -1.95912942e+01 13 1.48424457e+00 8.63440994e+00 -6.24580441e+01 | 1.48424457e+00 8.63440994e+00 -6.24580441e+01 14 8.00865283e-01 -3.75515763e+00 2.48991871e+01 | 8.00865283e-01 -3.75515763e+00 2.48991871e+01 15 -2.26646924e+00 -1.07136740e+00 5.71501511e+01 | -2.26646924e+00 -1.07136740e+00 5.71501511e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U, PBC = TFT (Configuration in file "config-MoU-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)) = 159.80746384940574 2^p V(r_1,...,r_N) = 159.80746384940582 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 -1.39584055e+01 -2.76274554e+01 -2.46110279e+00 | -1.39584055e+01 -2.76274554e+01 -2.46110279e+00 1 1.56732917e+01 6.57936834e+01 -1.28816401e+01 | 1.56732917e+01 6.57936834e+01 -1.28816401e+01 2 7.84549516e+00 -6.00114206e+01 1.15766295e+01 | 7.84549516e+00 -6.00114206e+01 1.15766295e+01 3 -9.56038128e+00 2.18451925e+01 3.76611335e+00 | -9.56038128e+00 2.18451925e+01 3.76611335e+00 4 -1.39584055e+01 -2.76274554e+01 -2.46110279e+00 | -1.39584055e+01 -2.76274554e+01 -2.46110279e+00 5 1.56732917e+01 6.57936834e+01 -1.28816401e+01 | 1.56732917e+01 6.57936834e+01 -1.28816401e+01 6 7.84549516e+00 -6.00114206e+01 1.15766295e+01 | 7.84549516e+00 -6.00114206e+01 1.15766295e+01 7 -9.56038128e+00 2.18451925e+01 3.76611335e+00 | -9.56038128e+00 2.18451925e+01 3.76611335e+00 8 -1.39584055e+01 -2.76274554e+01 -2.46110279e+00 | -1.39584055e+01 -2.76274554e+01 -2.46110279e+00 9 1.56732917e+01 6.57936834e+01 -1.28816401e+01 | 1.56732917e+01 6.57936834e+01 -1.28816401e+01 10 7.84549516e+00 -6.00114206e+01 1.15766295e+01 | 7.84549516e+00 -6.00114206e+01 1.15766295e+01 11 -9.56038128e+00 2.18451925e+01 3.76611335e+00 | -9.56038128e+00 2.18451925e+01 3.76611335e+00 12 -1.39584055e+01 -2.76274554e+01 -2.46110279e+00 | -1.39584055e+01 -2.76274554e+01 -2.46110279e+00 13 1.56732917e+01 6.57936834e+01 -1.28816401e+01 | 1.56732917e+01 6.57936834e+01 -1.28816401e+01 14 7.84549516e+00 -6.00114206e+01 1.15766295e+01 | 7.84549516e+00 -6.00114206e+01 1.15766295e+01 15 -9.56038128e+00 2.18451925e+01 3.76611335e+00 | -9.56038128e+00 2.18451925e+01 3.76611335e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U, PBC = TFF (Configuration in file "config-MoU-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)) = 57.83763396745109 2^p V(r_1,...,r_N) = 57.83763396745106 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 -7.43518134e+00 -1.80682956e+01 -2.82049776e+01 | -7.43518134e+00 -1.80682956e+01 -2.82049776e+01 1 5.55440605e+00 2.26930221e+01 -2.54944906e+01 | 5.55440605e+00 2.26930221e+01 -2.54944906e+01 2 2.62322458e+01 -5.05763366e+01 2.40881344e+01 | 2.62322458e+01 -5.05763366e+01 2.40881344e+01 3 -2.43514705e+01 4.59516101e+01 2.96113338e+01 | -2.43514705e+01 4.59516101e+01 2.96113338e+01 4 -7.43518134e+00 -1.80682956e+01 -2.82049776e+01 | -7.43518134e+00 -1.80682956e+01 -2.82049776e+01 5 5.55440605e+00 2.26930221e+01 -2.54944906e+01 | 5.55440605e+00 2.26930221e+01 -2.54944906e+01 6 2.62322458e+01 -5.05763366e+01 2.40881344e+01 | 2.62322458e+01 -5.05763366e+01 2.40881344e+01 7 -2.43514705e+01 4.59516101e+01 2.96113338e+01 | -2.43514705e+01 4.59516101e+01 2.96113338e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U, PBC = FTT (Configuration in file "config-MoU-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)) = 119.23613762728722 2^p V(r_1,...,r_N) = 119.23613762728712 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 -4.64672586e+01 4.56289638e+00 1.37017578e+01 | -4.64672586e+01 4.56289638e+00 1.37017578e+01 1 1.55567686e+01 -5.34245023e+00 7.86799459e+00 | 1.55567686e+01 -5.34245023e+00 7.86799459e+00 2 4.87982824e+01 3.71352685e+00 -1.86196881e+01 | 4.87982824e+01 3.71352685e+00 -1.86196881e+01 3 -1.78877924e+01 -2.93397300e+00 -2.95006428e+00 | -1.78877924e+01 -2.93397300e+00 -2.95006428e+00 4 -4.64672586e+01 4.56289638e+00 1.37017578e+01 | -4.64672586e+01 4.56289638e+00 1.37017578e+01 5 1.55567686e+01 -5.34245023e+00 7.86799459e+00 | 1.55567686e+01 -5.34245023e+00 7.86799459e+00 6 4.87982824e+01 3.71352685e+00 -1.86196881e+01 | 4.87982824e+01 3.71352685e+00 -1.86196881e+01 7 -1.78877924e+01 -2.93397300e+00 -2.95006428e+00 | -1.78877924e+01 -2.93397300e+00 -2.95006428e+00 8 -4.64672586e+01 4.56289638e+00 1.37017578e+01 | -4.64672586e+01 4.56289638e+00 1.37017578e+01 9 1.55567686e+01 -5.34245023e+00 7.86799459e+00 | 1.55567686e+01 -5.34245023e+00 7.86799459e+00 10 4.87982824e+01 3.71352685e+00 -1.86196881e+01 | 4.87982824e+01 3.71352685e+00 -1.86196881e+01 11 -1.78877924e+01 -2.93397300e+00 -2.95006428e+00 | -1.78877924e+01 -2.93397300e+00 -2.95006428e+00 12 -4.64672586e+01 4.56289638e+00 1.37017578e+01 | -4.64672586e+01 4.56289638e+00 1.37017578e+01 13 1.55567686e+01 -5.34245023e+00 7.86799459e+00 | 1.55567686e+01 -5.34245023e+00 7.86799459e+00 14 4.87982824e+01 3.71352685e+00 -1.86196881e+01 | 4.87982824e+01 3.71352685e+00 -1.86196881e+01 15 -1.78877924e+01 -2.93397300e+00 -2.95006428e+00 | -1.78877924e+01 -2.93397300e+00 -2.95006428e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U, PBC = FTF (Configuration in file "config-MoU-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)) = 71.81737576757436 2^p V(r_1,...,r_N) = 71.81737576757433 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 -5.46086619e+01 2.41055240e+01 -2.75020113e+01 | -5.46086619e+01 2.41055240e+01 -2.75020113e+01 1 4.75673336e+01 -2.33613869e+01 -2.90234097e+01 | 4.75673336e+01 -2.33613869e+01 -2.90234097e+01 2 2.34446121e+01 5.53241442e+00 2.59406069e+01 | 2.34446121e+01 5.53241442e+00 2.59406069e+01 3 -1.64032839e+01 -6.27655149e+00 3.05848140e+01 | -1.64032839e+01 -6.27655149e+00 3.05848140e+01 4 -5.46086619e+01 2.41055240e+01 -2.75020113e+01 | -5.46086619e+01 2.41055240e+01 -2.75020113e+01 5 4.75673336e+01 -2.33613869e+01 -2.90234097e+01 | 4.75673336e+01 -2.33613869e+01 -2.90234097e+01 6 2.34446121e+01 5.53241442e+00 2.59406069e+01 | 2.34446121e+01 5.53241442e+00 2.59406069e+01 7 -1.64032839e+01 -6.27655149e+00 3.05848140e+01 | -1.64032839e+01 -6.27655149e+00 3.05848140e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U, PBC = FFT (Configuration in file "config-MoU-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)) = 111.51392940173392 2^p V(r_1,...,r_N) = 111.51392940173395 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 -6.47637371e+01 -3.49798518e+01 -4.62218917e+01 | -6.47637371e+01 -3.49798518e+01 -4.62218917e+01 1 1.96326617e+01 3.28389581e+01 -1.31504176e+01 | 1.96326617e+01 3.28389581e+01 -1.31504176e+01 2 6.48855616e+01 -3.20608793e+01 4.77558956e+01 | 6.48855616e+01 -3.20608793e+01 4.77558956e+01 3 -1.97544862e+01 3.42017731e+01 1.16164137e+01 | -1.97544862e+01 3.42017731e+01 1.16164137e+01 4 -6.47637371e+01 -3.49798518e+01 -4.62218917e+01 | -6.47637371e+01 -3.49798518e+01 -4.62218917e+01 5 1.96326617e+01 3.28389581e+01 -1.31504176e+01 | 1.96326617e+01 3.28389581e+01 -1.31504176e+01 6 6.48855616e+01 -3.20608793e+01 4.77558956e+01 | 6.48855616e+01 -3.20608793e+01 4.77558956e+01 7 -1.97544862e+01 3.42017731e+01 1.16164137e+01 | -1.97544862e+01 3.42017731e+01 1.16164137e+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 (2022-05-23 19:03:52) ===