!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_JeongLee_2020_PdC__MO_068985622065_001 Supported species : C Pd random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = -46.519577685218685 2^p V(r_1,...,r_N) = -46.5195776852187 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 1.29454341e+01 -3.93171077e+00 4.70614929e+00 | 1.29454341e+01 -3.93171077e+00 4.70614929e+00 1 -7.00186043e+00 -2.96698285e+00 -1.41030250e+01 | -7.00186043e+00 -2.96698285e+00 -1.41030250e+01 2 -1.32304508e+01 -3.73069328e+00 5.22130833e+00 | -1.32304508e+01 -3.73069328e+00 5.22130833e+00 3 7.28687715e+00 1.06293869e+01 4.17556733e+00 | 7.28687715e+00 1.06293869e+01 4.17556733e+00 4 1.29454341e+01 -3.93171077e+00 4.70614929e+00 | 1.29454341e+01 -3.93171077e+00 4.70614929e+00 5 -7.00186043e+00 -2.96698285e+00 -1.41030250e+01 | -7.00186043e+00 -2.96698285e+00 -1.41030250e+01 6 -1.32304508e+01 -3.73069328e+00 5.22130833e+00 | -1.32304508e+01 -3.73069328e+00 5.22130833e+00 7 7.28687715e+00 1.06293869e+01 4.17556733e+00 | 7.28687715e+00 1.06293869e+01 4.17556733e+00 8 1.29454341e+01 -3.93171077e+00 4.70614929e+00 | 1.29454341e+01 -3.93171077e+00 4.70614929e+00 9 -7.00186043e+00 -2.96698285e+00 -1.41030250e+01 | -7.00186043e+00 -2.96698285e+00 -1.41030250e+01 10 -1.32304508e+01 -3.73069328e+00 5.22130833e+00 | -1.32304508e+01 -3.73069328e+00 5.22130833e+00 11 7.28687715e+00 1.06293869e+01 4.17556733e+00 | 7.28687715e+00 1.06293869e+01 4.17556733e+00 12 1.29454341e+01 -3.93171077e+00 4.70614929e+00 | 1.29454341e+01 -3.93171077e+00 4.70614929e+00 13 -7.00186043e+00 -2.96698285e+00 -1.41030250e+01 | -7.00186043e+00 -2.96698285e+00 -1.41030250e+01 14 -1.32304508e+01 -3.73069328e+00 5.22130833e+00 | -1.32304508e+01 -3.73069328e+00 5.22130833e+00 15 7.28687715e+00 1.06293869e+01 4.17556733e+00 | 7.28687715e+00 1.06293869e+01 4.17556733e+00 16 1.29454341e+01 -3.93171077e+00 4.70614929e+00 | 1.29454341e+01 -3.93171077e+00 4.70614929e+00 17 -7.00186043e+00 -2.96698285e+00 -1.41030250e+01 | -7.00186043e+00 -2.96698285e+00 -1.41030250e+01 18 -1.32304508e+01 -3.73069328e+00 5.22130833e+00 | -1.32304508e+01 -3.73069328e+00 5.22130833e+00 19 7.28687715e+00 1.06293869e+01 4.17556733e+00 | 7.28687715e+00 1.06293869e+01 4.17556733e+00 20 1.29454341e+01 -3.93171077e+00 4.70614929e+00 | 1.29454341e+01 -3.93171077e+00 4.70614929e+00 21 -7.00186043e+00 -2.96698285e+00 -1.41030250e+01 | -7.00186043e+00 -2.96698285e+00 -1.41030250e+01 22 -1.32304508e+01 -3.73069328e+00 5.22130833e+00 | -1.32304508e+01 -3.73069328e+00 5.22130833e+00 23 7.28687715e+00 1.06293869e+01 4.17556733e+00 | 7.28687715e+00 1.06293869e+01 4.17556733e+00 24 1.29454341e+01 -3.93171077e+00 4.70614929e+00 | 1.29454341e+01 -3.93171077e+00 4.70614929e+00 25 -7.00186043e+00 -2.96698285e+00 -1.41030250e+01 | -7.00186043e+00 -2.96698285e+00 -1.41030250e+01 26 -1.32304508e+01 -3.73069328e+00 5.22130833e+00 | -1.32304508e+01 -3.73069328e+00 5.22130833e+00 27 7.28687715e+00 1.06293869e+01 4.17556733e+00 | 7.28687715e+00 1.06293869e+01 4.17556733e+00 28 1.29454341e+01 -3.93171077e+00 4.70614929e+00 | 1.29454341e+01 -3.93171077e+00 4.70614929e+00 29 -7.00186043e+00 -2.96698285e+00 -1.41030250e+01 | -7.00186043e+00 -2.96698285e+00 -1.41030250e+01 30 -1.32304508e+01 -3.73069328e+00 5.22130833e+00 | -1.32304508e+01 -3.73069328e+00 5.22130833e+00 31 7.28687715e+00 1.06293869e+01 4.17556733e+00 | 7.28687715e+00 1.06293869e+01 4.17556733e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = -9.443801711936867 2^p V(r_1,...,r_N) = -9.443801711936834 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 9.59173861e+00 -6.35745022e+00 -3.47184078e+01 | 9.59173861e+00 -6.35745022e+00 -3.47184078e+01 1 6.74878999e-01 -1.52630407e+01 -1.24137135e+01 | 6.74878999e-01 -1.52630407e+01 -1.24137135e+01 2 -1.08849193e+01 1.69115985e+01 2.40384385e+01 | -1.08849193e+01 1.69115985e+01 2.40384385e+01 3 6.18301724e-01 4.70889247e+00 2.30936829e+01 | 6.18301724e-01 4.70889247e+00 2.30936829e+01 4 9.59173861e+00 -6.35745022e+00 -3.47184078e+01 | 9.59173861e+00 -6.35745022e+00 -3.47184078e+01 5 6.74878999e-01 -1.52630407e+01 -1.24137135e+01 | 6.74878999e-01 -1.52630407e+01 -1.24137135e+01 6 -1.08849193e+01 1.69115985e+01 2.40384385e+01 | -1.08849193e+01 1.69115985e+01 2.40384385e+01 7 6.18301724e-01 4.70889247e+00 2.30936829e+01 | 6.18301724e-01 4.70889247e+00 2.30936829e+01 8 9.59173861e+00 -6.35745022e+00 -3.47184078e+01 | 9.59173861e+00 -6.35745022e+00 -3.47184078e+01 9 6.74878999e-01 -1.52630407e+01 -1.24137135e+01 | 6.74878999e-01 -1.52630407e+01 -1.24137135e+01 10 -1.08849193e+01 1.69115985e+01 2.40384385e+01 | -1.08849193e+01 1.69115985e+01 2.40384385e+01 11 6.18301724e-01 4.70889247e+00 2.30936829e+01 | 6.18301724e-01 4.70889247e+00 2.30936829e+01 12 9.59173861e+00 -6.35745022e+00 -3.47184078e+01 | 9.59173861e+00 -6.35745022e+00 -3.47184078e+01 13 6.74878999e-01 -1.52630407e+01 -1.24137135e+01 | 6.74878999e-01 -1.52630407e+01 -1.24137135e+01 14 -1.08849193e+01 1.69115985e+01 2.40384385e+01 | -1.08849193e+01 1.69115985e+01 2.40384385e+01 15 6.18301724e-01 4.70889247e+00 2.30936829e+01 | 6.18301724e-01 4.70889247e+00 2.30936829e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = 28.678714286923316 2^p V(r_1,...,r_N) = 28.6787142869233 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 2.31936656e+01 -1.56390309e+01 -8.14293684e+00 | 2.31936656e+01 -1.56390309e+01 -8.14293684e+00 1 8.62634495e-01 3.73475239e+01 -8.13050230e+00 | 8.62634495e-01 3.73475239e+01 -8.13050230e+00 2 -1.30680751e+01 -3.29585313e+01 8.58816168e+00 | -1.30680751e+01 -3.29585313e+01 8.58816168e+00 3 -1.09882250e+01 1.12500382e+01 7.68527745e+00 | -1.09882250e+01 1.12500382e+01 7.68527745e+00 4 2.31936656e+01 -1.56390309e+01 -8.14293684e+00 | 2.31936656e+01 -1.56390309e+01 -8.14293684e+00 5 8.62634495e-01 3.73475239e+01 -8.13050230e+00 | 8.62634495e-01 3.73475239e+01 -8.13050230e+00 6 -1.30680751e+01 -3.29585313e+01 8.58816168e+00 | -1.30680751e+01 -3.29585313e+01 8.58816168e+00 7 -1.09882250e+01 1.12500382e+01 7.68527745e+00 | -1.09882250e+01 1.12500382e+01 7.68527745e+00 8 2.31936656e+01 -1.56390309e+01 -8.14293684e+00 | 2.31936656e+01 -1.56390309e+01 -8.14293684e+00 9 8.62634495e-01 3.73475239e+01 -8.13050230e+00 | 8.62634495e-01 3.73475239e+01 -8.13050230e+00 10 -1.30680751e+01 -3.29585313e+01 8.58816168e+00 | -1.30680751e+01 -3.29585313e+01 8.58816168e+00 11 -1.09882250e+01 1.12500382e+01 7.68527745e+00 | -1.09882250e+01 1.12500382e+01 7.68527745e+00 12 2.31936656e+01 -1.56390309e+01 -8.14293684e+00 | 2.31936656e+01 -1.56390309e+01 -8.14293684e+00 13 8.62634495e-01 3.73475239e+01 -8.13050230e+00 | 8.62634495e-01 3.73475239e+01 -8.13050230e+00 14 -1.30680751e+01 -3.29585313e+01 8.58816168e+00 | -1.30680751e+01 -3.29585313e+01 8.58816168e+00 15 -1.09882250e+01 1.12500382e+01 7.68527745e+00 | -1.09882250e+01 1.12500382e+01 7.68527745e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = 4.3764215165631475 2^p V(r_1,...,r_N) = 4.376421516563148 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 9.80223330e+00 -2.18834942e+01 -2.44812865e+01 | 9.80223330e+00 -2.18834942e+01 -2.44812865e+01 1 -8.65565438e+00 2.65848214e+01 -1.93012533e+01 | -8.65565438e+00 2.65848214e+01 -1.93012533e+01 2 -1.10258492e+01 -1.33625662e+01 3.25650218e+01 | -1.10258492e+01 -1.33625662e+01 3.25650218e+01 3 9.87927029e+00 8.66123908e+00 1.12175180e+01 | 9.87927029e+00 8.66123908e+00 1.12175180e+01 4 9.80223330e+00 -2.18834942e+01 -2.44812865e+01 | 9.80223330e+00 -2.18834942e+01 -2.44812865e+01 5 -8.65565438e+00 2.65848214e+01 -1.93012533e+01 | -8.65565438e+00 2.65848214e+01 -1.93012533e+01 6 -1.10258492e+01 -1.33625662e+01 3.25650218e+01 | -1.10258492e+01 -1.33625662e+01 3.25650218e+01 7 9.87927029e+00 8.66123908e+00 1.12175180e+01 | 9.87927029e+00 8.66123908e+00 1.12175180e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = 13.101642446816186 2^p V(r_1,...,r_N) = 13.10164244681619 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 -1.63160582e+01 3.80465992e+00 1.17690601e+01 | -1.63160582e+01 3.80465992e+00 1.17690601e+01 1 8.98344257e+00 2.07923892e+00 -3.23386762e+00 | 8.98344257e+00 2.07923892e+00 -3.23386762e+00 2 2.71212406e+01 -6.58232784e-01 -6.49445160e+00 | 2.71212406e+01 -6.58232784e-01 -6.49445160e+00 3 -1.97886249e+01 -5.22566606e+00 -2.04074087e+00 | -1.97886249e+01 -5.22566606e+00 -2.04074087e+00 4 -1.63160582e+01 3.80465992e+00 1.17690601e+01 | -1.63160582e+01 3.80465992e+00 1.17690601e+01 5 8.98344257e+00 2.07923892e+00 -3.23386762e+00 | 8.98344257e+00 2.07923892e+00 -3.23386762e+00 6 2.71212406e+01 -6.58232784e-01 -6.49445160e+00 | 2.71212406e+01 -6.58232784e-01 -6.49445160e+00 7 -1.97886249e+01 -5.22566606e+00 -2.04074087e+00 | -1.97886249e+01 -5.22566606e+00 -2.04074087e+00 8 -1.63160582e+01 3.80465992e+00 1.17690601e+01 | -1.63160582e+01 3.80465992e+00 1.17690601e+01 9 8.98344257e+00 2.07923892e+00 -3.23386762e+00 | 8.98344257e+00 2.07923892e+00 -3.23386762e+00 10 2.71212406e+01 -6.58232784e-01 -6.49445160e+00 | 2.71212406e+01 -6.58232784e-01 -6.49445160e+00 11 -1.97886249e+01 -5.22566606e+00 -2.04074087e+00 | -1.97886249e+01 -5.22566606e+00 -2.04074087e+00 12 -1.63160582e+01 3.80465992e+00 1.17690601e+01 | -1.63160582e+01 3.80465992e+00 1.17690601e+01 13 8.98344257e+00 2.07923892e+00 -3.23386762e+00 | 8.98344257e+00 2.07923892e+00 -3.23386762e+00 14 2.71212406e+01 -6.58232784e-01 -6.49445160e+00 | 2.71212406e+01 -6.58232784e-01 -6.49445160e+00 15 -1.97886249e+01 -5.22566606e+00 -2.04074087e+00 | -1.97886249e+01 -5.22566606e+00 -2.04074087e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-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)) = 19.861898261413515 2^p V(r_1,...,r_N) = 19.861898261413497 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 -3.65627790e+01 -7.75088414e-01 -3.07392583e+01 | -3.65627790e+01 -7.75088414e-01 -3.07392583e+01 1 2.89457614e+01 1.98101486e+01 -1.83075908e+01 | 2.89457614e+01 1.98101486e+01 -1.83075908e+01 2 2.03006036e+01 -2.61199904e+01 2.28873009e+01 | 2.03006036e+01 -2.61199904e+01 2.28873009e+01 3 -1.26835860e+01 7.08493019e+00 2.61595482e+01 | -1.26835860e+01 7.08493019e+00 2.61595482e+01 4 -3.65627790e+01 -7.75088414e-01 -3.07392583e+01 | -3.65627790e+01 -7.75088414e-01 -3.07392583e+01 5 2.89457614e+01 1.98101486e+01 -1.83075908e+01 | 2.89457614e+01 1.98101486e+01 -1.83075908e+01 6 2.03006036e+01 -2.61199904e+01 2.28873009e+01 | 2.03006036e+01 -2.61199904e+01 2.28873009e+01 7 -1.26835860e+01 7.08493019e+00 2.61595482e+01 | -1.26835860e+01 7.08493019e+00 2.61595482e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = 25.799710528090674 2^p V(r_1,...,r_N) = 25.7997105280907 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 -6.15852877e-01 -1.58564371e+01 -1.73797921e+01 | -6.15852877e-01 -1.58564371e+01 -1.73797921e+01 1 2.54773147e+01 2.40837344e+01 -1.04242586e+01 | 2.54773147e+01 2.40837344e+01 -1.04242586e+01 2 1.85927868e+01 -4.41102915e+01 1.33341055e+01 | 1.85927868e+01 -4.41102915e+01 1.33341055e+01 3 -4.34542486e+01 3.58829941e+01 1.44699452e+01 | -4.34542486e+01 3.58829941e+01 1.44699452e+01 4 -6.15852877e-01 -1.58564371e+01 -1.73797921e+01 | -6.15852877e-01 -1.58564371e+01 -1.73797921e+01 5 2.54773147e+01 2.40837344e+01 -1.04242586e+01 | 2.54773147e+01 2.40837344e+01 -1.04242586e+01 6 1.85927868e+01 -4.41102915e+01 1.33341055e+01 | 1.85927868e+01 -4.41102915e+01 1.33341055e+01 7 -4.34542486e+01 3.58829941e+01 1.44699452e+01 | -4.34542486e+01 3.58829941e+01 1.44699452e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTT (Configuration in file "config-Pd-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 532.4754754219714 2^p V(r_1,...,r_N) = 532.4754754219721 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 -5.06881237e+01 -1.41626415e+01 -5.16745644e+01 | -5.06881237e+01 -1.41626415e+01 -5.16745644e+01 1 2.18923793e+01 -3.05183429e+01 -1.76774428e+00 | 2.18923793e+01 -3.05183429e+01 -1.76774428e+00 2 8.76824227e+01 -3.05391912e+01 2.84986830e+01 | 8.76824227e+01 -3.05391912e+01 2.84986830e+01 3 -5.88866783e+01 7.52201756e+01 2.49436256e+01 | -5.88866783e+01 7.52201756e+01 2.49436256e+01 4 -5.06881237e+01 -1.41626415e+01 -5.16745644e+01 | -5.06881237e+01 -1.41626415e+01 -5.16745644e+01 5 2.18923793e+01 -3.05183429e+01 -1.76774428e+00 | 2.18923793e+01 -3.05183429e+01 -1.76774428e+00 6 8.76824227e+01 -3.05391912e+01 2.84986830e+01 | 8.76824227e+01 -3.05391912e+01 2.84986830e+01 7 -5.88866783e+01 7.52201756e+01 2.49436256e+01 | -5.88866783e+01 7.52201756e+01 2.49436256e+01 8 -5.06881237e+01 -1.41626415e+01 -5.16745644e+01 | -5.06881237e+01 -1.41626415e+01 -5.16745644e+01 9 2.18923793e+01 -3.05183429e+01 -1.76774428e+00 | 2.18923793e+01 -3.05183429e+01 -1.76774428e+00 10 8.76824227e+01 -3.05391912e+01 2.84986830e+01 | 8.76824227e+01 -3.05391912e+01 2.84986830e+01 11 -5.88866783e+01 7.52201756e+01 2.49436256e+01 | -5.88866783e+01 7.52201756e+01 2.49436256e+01 12 -5.06881237e+01 -1.41626415e+01 -5.16745644e+01 | -5.06881237e+01 -1.41626415e+01 -5.16745644e+01 13 2.18923793e+01 -3.05183429e+01 -1.76774428e+00 | 2.18923793e+01 -3.05183429e+01 -1.76774428e+00 14 8.76824227e+01 -3.05391912e+01 2.84986830e+01 | 8.76824227e+01 -3.05391912e+01 2.84986830e+01 15 -5.88866783e+01 7.52201756e+01 2.49436256e+01 | -5.88866783e+01 7.52201756e+01 2.49436256e+01 16 -5.06881237e+01 -1.41626415e+01 -5.16745644e+01 | -5.06881237e+01 -1.41626415e+01 -5.16745644e+01 17 2.18923793e+01 -3.05183429e+01 -1.76774428e+00 | 2.18923793e+01 -3.05183429e+01 -1.76774428e+00 18 8.76824227e+01 -3.05391912e+01 2.84986830e+01 | 8.76824227e+01 -3.05391912e+01 2.84986830e+01 19 -5.88866783e+01 7.52201756e+01 2.49436256e+01 | -5.88866783e+01 7.52201756e+01 2.49436256e+01 20 -5.06881237e+01 -1.41626415e+01 -5.16745644e+01 | -5.06881237e+01 -1.41626415e+01 -5.16745644e+01 21 2.18923793e+01 -3.05183429e+01 -1.76774428e+00 | 2.18923793e+01 -3.05183429e+01 -1.76774428e+00 22 8.76824227e+01 -3.05391912e+01 2.84986830e+01 | 8.76824227e+01 -3.05391912e+01 2.84986830e+01 23 -5.88866783e+01 7.52201756e+01 2.49436256e+01 | -5.88866783e+01 7.52201756e+01 2.49436256e+01 24 -5.06881237e+01 -1.41626415e+01 -5.16745644e+01 | -5.06881237e+01 -1.41626415e+01 -5.16745644e+01 25 2.18923793e+01 -3.05183429e+01 -1.76774428e+00 | 2.18923793e+01 -3.05183429e+01 -1.76774428e+00 26 8.76824227e+01 -3.05391912e+01 2.84986830e+01 | 8.76824227e+01 -3.05391912e+01 2.84986830e+01 27 -5.88866783e+01 7.52201756e+01 2.49436256e+01 | -5.88866783e+01 7.52201756e+01 2.49436256e+01 28 -5.06881237e+01 -1.41626415e+01 -5.16745644e+01 | -5.06881237e+01 -1.41626415e+01 -5.16745644e+01 29 2.18923793e+01 -3.05183429e+01 -1.76774428e+00 | 2.18923793e+01 -3.05183429e+01 -1.76774428e+00 30 8.76824227e+01 -3.05391912e+01 2.84986830e+01 | 8.76824227e+01 -3.05391912e+01 2.84986830e+01 31 -5.88866783e+01 7.52201756e+01 2.49436256e+01 | -5.88866783e+01 7.52201756e+01 2.49436256e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TTF (Configuration in file "config-Pd-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 339.60127015084436 2^p V(r_1,...,r_N) = 339.60127015084436 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 -1.83598700e+01 2.43009765e+01 -5.17935245e+01 | -1.83598700e+01 2.43009765e+01 -5.17935245e+01 1 2.18034380e+01 -3.04137147e+01 -6.54377992e+01 | 2.18034380e+01 -3.04137147e+01 -6.54377992e+01 2 -1.33196852e+02 1.05709769e+02 6.32942176e+01 | -1.33196852e+02 1.05709769e+02 6.32942176e+01 3 1.29753284e+02 -9.95970313e+01 5.39371060e+01 | 1.29753284e+02 -9.95970313e+01 5.39371060e+01 4 -1.83598700e+01 2.43009765e+01 -5.17935245e+01 | -1.83598700e+01 2.43009765e+01 -5.17935245e+01 5 2.18034380e+01 -3.04137147e+01 -6.54377992e+01 | 2.18034380e+01 -3.04137147e+01 -6.54377992e+01 6 -1.33196852e+02 1.05709769e+02 6.32942176e+01 | -1.33196852e+02 1.05709769e+02 6.32942176e+01 7 1.29753284e+02 -9.95970313e+01 5.39371060e+01 | 1.29753284e+02 -9.95970313e+01 5.39371060e+01 8 -1.83598700e+01 2.43009765e+01 -5.17935245e+01 | -1.83598700e+01 2.43009765e+01 -5.17935245e+01 9 2.18034380e+01 -3.04137147e+01 -6.54377992e+01 | 2.18034380e+01 -3.04137147e+01 -6.54377992e+01 10 -1.33196852e+02 1.05709769e+02 6.32942176e+01 | -1.33196852e+02 1.05709769e+02 6.32942176e+01 11 1.29753284e+02 -9.95970313e+01 5.39371060e+01 | 1.29753284e+02 -9.95970313e+01 5.39371060e+01 12 -1.83598700e+01 2.43009765e+01 -5.17935245e+01 | -1.83598700e+01 2.43009765e+01 -5.17935245e+01 13 2.18034380e+01 -3.04137147e+01 -6.54377992e+01 | 2.18034380e+01 -3.04137147e+01 -6.54377992e+01 14 -1.33196852e+02 1.05709769e+02 6.32942176e+01 | -1.33196852e+02 1.05709769e+02 6.32942176e+01 15 1.29753284e+02 -9.95970313e+01 5.39371060e+01 | 1.29753284e+02 -9.95970313e+01 5.39371060e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFT (Configuration in file "config-Pd-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 253.35843770764916 2^p V(r_1,...,r_N) = 253.3584377076493 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 7.24104845e+01 -6.39370960e+01 8.13161566e+01 | 7.24104845e+01 -6.39370960e+01 8.13161566e+01 1 1.38482302e+01 5.88361072e+01 5.88967899e+01 | 1.38482302e+01 5.88361072e+01 5.88967899e+01 2 -3.36958252e+01 -6.28184741e+01 -7.71562733e+01 | -3.36958252e+01 -6.28184741e+01 -7.71562733e+01 3 -5.25628895e+01 6.79194629e+01 -6.30566732e+01 | -5.25628895e+01 6.79194629e+01 -6.30566732e+01 4 7.24104845e+01 -6.39370960e+01 8.13161566e+01 | 7.24104845e+01 -6.39370960e+01 8.13161566e+01 5 1.38482302e+01 5.88361072e+01 5.88967899e+01 | 1.38482302e+01 5.88361072e+01 5.88967899e+01 6 -3.36958252e+01 -6.28184741e+01 -7.71562733e+01 | -3.36958252e+01 -6.28184741e+01 -7.71562733e+01 7 -5.25628895e+01 6.79194629e+01 -6.30566732e+01 | -5.25628895e+01 6.79194629e+01 -6.30566732e+01 8 7.24104845e+01 -6.39370960e+01 8.13161566e+01 | 7.24104845e+01 -6.39370960e+01 8.13161566e+01 9 1.38482302e+01 5.88361072e+01 5.88967899e+01 | 1.38482302e+01 5.88361072e+01 5.88967899e+01 10 -3.36958252e+01 -6.28184741e+01 -7.71562733e+01 | -3.36958252e+01 -6.28184741e+01 -7.71562733e+01 11 -5.25628895e+01 6.79194629e+01 -6.30566732e+01 | -5.25628895e+01 6.79194629e+01 -6.30566732e+01 12 7.24104845e+01 -6.39370960e+01 8.13161566e+01 | 7.24104845e+01 -6.39370960e+01 8.13161566e+01 13 1.38482302e+01 5.88361072e+01 5.88967899e+01 | 1.38482302e+01 5.88361072e+01 5.88967899e+01 14 -3.36958252e+01 -6.28184741e+01 -7.71562733e+01 | -3.36958252e+01 -6.28184741e+01 -7.71562733e+01 15 -5.25628895e+01 6.79194629e+01 -6.30566732e+01 | -5.25628895e+01 6.79194629e+01 -6.30566732e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = TFF (Configuration in file "config-Pd-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 49.57130753835912 2^p V(r_1,...,r_N) = 49.57130753835916 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 8.55468344e+00 -2.58376819e+01 -4.55905079e+01 | 8.55468344e+00 -2.58376819e+01 -4.55905079e+01 1 2.64937891e+01 2.52693789e+01 -4.60796493e+01 | 2.64937891e+01 2.52693789e+01 -4.60796493e+01 2 -1.88316891e+01 -2.90341109e+01 3.57877746e+01 | -1.88316891e+01 -2.90341109e+01 3.57877746e+01 3 -1.62167834e+01 2.96024139e+01 5.58823826e+01 | -1.62167834e+01 2.96024139e+01 5.58823826e+01 4 8.55468344e+00 -2.58376819e+01 -4.55905079e+01 | 8.55468344e+00 -2.58376819e+01 -4.55905079e+01 5 2.64937891e+01 2.52693789e+01 -4.60796493e+01 | 2.64937891e+01 2.52693789e+01 -4.60796493e+01 6 -1.88316891e+01 -2.90341109e+01 3.57877746e+01 | -1.88316891e+01 -2.90341109e+01 3.57877746e+01 7 -1.62167834e+01 2.96024139e+01 5.58823826e+01 | -1.62167834e+01 2.96024139e+01 5.58823826e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTT (Configuration in file "config-Pd-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 183.55129678488487 2^p V(r_1,...,r_N) = 183.551296784885 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 -5.76666636e+01 -1.98586683e+01 -5.34012299e+01 | -5.76666636e+01 -1.98586683e+01 -5.34012299e+01 1 4.20333763e+01 -2.73750327e+01 -2.40112677e+01 | 4.20333763e+01 -2.73750327e+01 -2.40112677e+01 2 7.19693147e+01 -6.30212270e+00 3.71009437e+01 | 7.19693147e+01 -6.30212270e+00 3.71009437e+01 3 -5.63360273e+01 5.35358237e+01 4.03115539e+01 | -5.63360273e+01 5.35358237e+01 4.03115539e+01 4 -5.76666636e+01 -1.98586683e+01 -5.34012299e+01 | -5.76666636e+01 -1.98586683e+01 -5.34012299e+01 5 4.20333763e+01 -2.73750327e+01 -2.40112677e+01 | 4.20333763e+01 -2.73750327e+01 -2.40112677e+01 6 7.19693147e+01 -6.30212270e+00 3.71009437e+01 | 7.19693147e+01 -6.30212270e+00 3.71009437e+01 7 -5.63360273e+01 5.35358237e+01 4.03115539e+01 | -5.63360273e+01 5.35358237e+01 4.03115539e+01 8 -5.76666636e+01 -1.98586683e+01 -5.34012299e+01 | -5.76666636e+01 -1.98586683e+01 -5.34012299e+01 9 4.20333763e+01 -2.73750327e+01 -2.40112677e+01 | 4.20333763e+01 -2.73750327e+01 -2.40112677e+01 10 7.19693147e+01 -6.30212270e+00 3.71009437e+01 | 7.19693147e+01 -6.30212270e+00 3.71009437e+01 11 -5.63360273e+01 5.35358237e+01 4.03115539e+01 | -5.63360273e+01 5.35358237e+01 4.03115539e+01 12 -5.76666636e+01 -1.98586683e+01 -5.34012299e+01 | -5.76666636e+01 -1.98586683e+01 -5.34012299e+01 13 4.20333763e+01 -2.73750327e+01 -2.40112677e+01 | 4.20333763e+01 -2.73750327e+01 -2.40112677e+01 14 7.19693147e+01 -6.30212270e+00 3.71009437e+01 | 7.19693147e+01 -6.30212270e+00 3.71009437e+01 15 -5.63360273e+01 5.35358237e+01 4.03115539e+01 | -5.63360273e+01 5.35358237e+01 4.03115539e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FTF (Configuration in file "config-Pd-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 84.75833250082465 2^p V(r_1,...,r_N) = 84.75833250082462 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 -5.10246861e+01 3.39731258e+01 -4.59715126e+01 | -5.10246861e+01 3.39731258e+01 -4.59715126e+01 1 4.96755678e+01 -2.06648658e+01 -3.68953997e+01 | 4.96755678e+01 -2.06648658e+01 -3.68953997e+01 2 5.82849932e+01 6.51461104e+00 4.47508555e+01 | 5.82849932e+01 6.51461104e+00 4.47508555e+01 3 -5.69358749e+01 -1.98228711e+01 3.81160568e+01 | -5.69358749e+01 -1.98228711e+01 3.81160568e+01 4 -5.10246861e+01 3.39731258e+01 -4.59715126e+01 | -5.10246861e+01 3.39731258e+01 -4.59715126e+01 5 4.96755678e+01 -2.06648658e+01 -3.68953997e+01 | 4.96755678e+01 -2.06648658e+01 -3.68953997e+01 6 5.82849932e+01 6.51461104e+00 4.47508555e+01 | 5.82849932e+01 6.51461104e+00 4.47508555e+01 7 -5.69358749e+01 -1.98228711e+01 3.81160568e+01 | -5.69358749e+01 -1.98228711e+01 3.81160568e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pd, PBC = FFT (Configuration in file "config-Pd-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=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)) = 45.05084669011776 2^p V(r_1,...,r_N) = 45.05084669011774 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 -3.62093691e+01 -5.10704501e+01 1.40823850e+01 | -3.62093691e+01 -5.10704501e+01 1.40823850e+01 1 5.29805924e+01 3.51743544e+01 2.15485810e+01 | 5.29805924e+01 3.51743544e+01 2.15485810e+01 2 2.28774392e+01 -2.01360883e+01 -1.34234132e+01 | 2.28774392e+01 -2.01360883e+01 -1.34234132e+01 3 -3.96486626e+01 3.60321839e+01 -2.22075528e+01 | -3.96486626e+01 3.60321839e+01 -2.22075528e+01 4 -3.62093691e+01 -5.10704501e+01 1.40823850e+01 | -3.62093691e+01 -5.10704501e+01 1.40823850e+01 5 5.29805924e+01 3.51743544e+01 2.15485810e+01 | 5.29805924e+01 3.51743544e+01 2.15485810e+01 6 2.28774392e+01 -2.01360883e+01 -1.34234132e+01 | 2.28774392e+01 -2.01360883e+01 -1.34234132e+01 7 -3.96486626e+01 3.60321839e+01 -2.22075528e+01 | -3.96486626e+01 3.60321839e+01 -2.22075528e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pd, PBC = TTT (Configuration in file "config-CPd-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)) = 121.74752503714772 2^p V(r_1,...,r_N) = 121.7475250371475 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 -1.55857891e+01 -1.15867995e+01 2.38909048e+01 | -1.55857891e+01 -1.15867995e+01 2.38909048e+01 1 9.18390061e+00 -1.19273057e+01 1.06400452e+01 | 9.18390061e+00 -1.19273057e+01 1.06400452e+01 2 1.55967983e+01 -2.32727356e+01 -1.73420638e+01 | 1.55967983e+01 -2.32727356e+01 -1.73420638e+01 3 -9.19490982e+00 4.67868408e+01 -1.71888862e+01 | -9.19490982e+00 4.67868408e+01 -1.71888862e+01 4 -1.55857891e+01 -1.15867995e+01 2.38909048e+01 | -1.55857891e+01 -1.15867995e+01 2.38909048e+01 5 9.18390061e+00 -1.19273057e+01 1.06400452e+01 | 9.18390061e+00 -1.19273057e+01 1.06400452e+01 6 1.55967983e+01 -2.32727356e+01 -1.73420638e+01 | 1.55967983e+01 -2.32727356e+01 -1.73420638e+01 7 -9.19490982e+00 4.67868408e+01 -1.71888862e+01 | -9.19490982e+00 4.67868408e+01 -1.71888862e+01 8 -1.55857891e+01 -1.15867995e+01 2.38909048e+01 | -1.55857891e+01 -1.15867995e+01 2.38909048e+01 9 9.18390061e+00 -1.19273057e+01 1.06400452e+01 | 9.18390061e+00 -1.19273057e+01 1.06400452e+01 10 1.55967983e+01 -2.32727356e+01 -1.73420638e+01 | 1.55967983e+01 -2.32727356e+01 -1.73420638e+01 11 -9.19490982e+00 4.67868408e+01 -1.71888862e+01 | -9.19490982e+00 4.67868408e+01 -1.71888862e+01 12 -1.55857891e+01 -1.15867995e+01 2.38909048e+01 | -1.55857891e+01 -1.15867995e+01 2.38909048e+01 13 9.18390061e+00 -1.19273057e+01 1.06400452e+01 | 9.18390061e+00 -1.19273057e+01 1.06400452e+01 14 1.55967983e+01 -2.32727356e+01 -1.73420638e+01 | 1.55967983e+01 -2.32727356e+01 -1.73420638e+01 15 -9.19490982e+00 4.67868408e+01 -1.71888862e+01 | -9.19490982e+00 4.67868408e+01 -1.71888862e+01 16 -1.55857891e+01 -1.15867995e+01 2.38909048e+01 | -1.55857891e+01 -1.15867995e+01 2.38909048e+01 17 9.18390061e+00 -1.19273057e+01 1.06400452e+01 | 9.18390061e+00 -1.19273057e+01 1.06400452e+01 18 1.55967983e+01 -2.32727356e+01 -1.73420638e+01 | 1.55967983e+01 -2.32727356e+01 -1.73420638e+01 19 -9.19490982e+00 4.67868408e+01 -1.71888862e+01 | -9.19490982e+00 4.67868408e+01 -1.71888862e+01 20 -1.55857891e+01 -1.15867995e+01 2.38909048e+01 | -1.55857891e+01 -1.15867995e+01 2.38909048e+01 21 9.18390061e+00 -1.19273057e+01 1.06400452e+01 | 9.18390061e+00 -1.19273057e+01 1.06400452e+01 22 1.55967983e+01 -2.32727356e+01 -1.73420638e+01 | 1.55967983e+01 -2.32727356e+01 -1.73420638e+01 23 -9.19490982e+00 4.67868408e+01 -1.71888862e+01 | -9.19490982e+00 4.67868408e+01 -1.71888862e+01 24 -1.55857891e+01 -1.15867995e+01 2.38909048e+01 | -1.55857891e+01 -1.15867995e+01 2.38909048e+01 25 9.18390061e+00 -1.19273057e+01 1.06400452e+01 | 9.18390061e+00 -1.19273057e+01 1.06400452e+01 26 1.55967983e+01 -2.32727356e+01 -1.73420638e+01 | 1.55967983e+01 -2.32727356e+01 -1.73420638e+01 27 -9.19490982e+00 4.67868408e+01 -1.71888862e+01 | -9.19490982e+00 4.67868408e+01 -1.71888862e+01 28 -1.55857891e+01 -1.15867995e+01 2.38909048e+01 | -1.55857891e+01 -1.15867995e+01 2.38909048e+01 29 9.18390061e+00 -1.19273057e+01 1.06400452e+01 | 9.18390061e+00 -1.19273057e+01 1.06400452e+01 30 1.55967983e+01 -2.32727356e+01 -1.73420638e+01 | 1.55967983e+01 -2.32727356e+01 -1.73420638e+01 31 -9.19490982e+00 4.67868408e+01 -1.71888862e+01 | -9.19490982e+00 4.67868408e+01 -1.71888862e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pd, PBC = TTF (Configuration in file "config-CPd-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)) = 63.43408612037559 2^p V(r_1,...,r_N) = 63.434086120375575 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 -1.15832691e+01 -1.21730854e+01 -2.81786669e+01 | -1.15832691e+01 -1.21730854e+01 -2.81786669e+01 1 6.90551804e+00 3.64058781e+01 -4.51680883e+01 | 6.90551804e+00 3.64058781e+01 -4.51680883e+01 2 2.88839682e+01 -5.26048452e+01 4.94763806e+01 | 2.88839682e+01 -5.26048452e+01 4.94763806e+01 3 -2.42062172e+01 2.83720524e+01 2.38703747e+01 | -2.42062172e+01 2.83720524e+01 2.38703747e+01 4 -1.15832691e+01 -1.21730854e+01 -2.81786669e+01 | -1.15832691e+01 -1.21730854e+01 -2.81786669e+01 5 6.90551804e+00 3.64058781e+01 -4.51680883e+01 | 6.90551804e+00 3.64058781e+01 -4.51680883e+01 6 2.88839682e+01 -5.26048452e+01 4.94763806e+01 | 2.88839682e+01 -5.26048452e+01 4.94763806e+01 7 -2.42062172e+01 2.83720524e+01 2.38703747e+01 | -2.42062172e+01 2.83720524e+01 2.38703747e+01 8 -1.15832691e+01 -1.21730854e+01 -2.81786669e+01 | -1.15832691e+01 -1.21730854e+01 -2.81786669e+01 9 6.90551804e+00 3.64058781e+01 -4.51680883e+01 | 6.90551804e+00 3.64058781e+01 -4.51680883e+01 10 2.88839682e+01 -5.26048452e+01 4.94763806e+01 | 2.88839682e+01 -5.26048452e+01 4.94763806e+01 11 -2.42062172e+01 2.83720524e+01 2.38703747e+01 | -2.42062172e+01 2.83720524e+01 2.38703747e+01 12 -1.15832691e+01 -1.21730854e+01 -2.81786669e+01 | -1.15832691e+01 -1.21730854e+01 -2.81786669e+01 13 6.90551804e+00 3.64058781e+01 -4.51680883e+01 | 6.90551804e+00 3.64058781e+01 -4.51680883e+01 14 2.88839682e+01 -5.26048452e+01 4.94763806e+01 | 2.88839682e+01 -5.26048452e+01 4.94763806e+01 15 -2.42062172e+01 2.83720524e+01 2.38703747e+01 | -2.42062172e+01 2.83720524e+01 2.38703747e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pd, PBC = TFT (Configuration in file "config-CPd-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)) = 68.1687831695969 2^p V(r_1,...,r_N) = 68.16878316959706 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 -5.68745889e+01 -1.39713807e+01 4.66806789e+01 | -5.68745889e+01 -1.39713807e+01 4.66806789e+01 1 9.23507255e+00 1.19993516e+01 -6.25362294e-01 | 9.23507255e+00 1.19993516e+01 -6.25362294e-01 2 7.06663318e+01 -3.28345763e+01 -3.14766428e+01 | 7.06663318e+01 -3.28345763e+01 -3.14766428e+01 3 -2.30268154e+01 3.48066053e+01 -1.45786738e+01 | -2.30268154e+01 3.48066053e+01 -1.45786738e+01 4 -5.68745889e+01 -1.39713807e+01 4.66806789e+01 | -5.68745889e+01 -1.39713807e+01 4.66806789e+01 5 9.23507255e+00 1.19993516e+01 -6.25362294e-01 | 9.23507255e+00 1.19993516e+01 -6.25362294e-01 6 7.06663318e+01 -3.28345763e+01 -3.14766428e+01 | 7.06663318e+01 -3.28345763e+01 -3.14766428e+01 7 -2.30268154e+01 3.48066053e+01 -1.45786738e+01 | -2.30268154e+01 3.48066053e+01 -1.45786738e+01 8 -5.68745889e+01 -1.39713807e+01 4.66806789e+01 | -5.68745889e+01 -1.39713807e+01 4.66806789e+01 9 9.23507255e+00 1.19993516e+01 -6.25362294e-01 | 9.23507255e+00 1.19993516e+01 -6.25362294e-01 10 7.06663318e+01 -3.28345763e+01 -3.14766428e+01 | 7.06663318e+01 -3.28345763e+01 -3.14766428e+01 11 -2.30268154e+01 3.48066053e+01 -1.45786738e+01 | -2.30268154e+01 3.48066053e+01 -1.45786738e+01 12 -5.68745889e+01 -1.39713807e+01 4.66806789e+01 | -5.68745889e+01 -1.39713807e+01 4.66806789e+01 13 9.23507255e+00 1.19993516e+01 -6.25362294e-01 | 9.23507255e+00 1.19993516e+01 -6.25362294e-01 14 7.06663318e+01 -3.28345763e+01 -3.14766428e+01 | 7.06663318e+01 -3.28345763e+01 -3.14766428e+01 15 -2.30268154e+01 3.48066053e+01 -1.45786738e+01 | -2.30268154e+01 3.48066053e+01 -1.45786738e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pd, PBC = TFF (Configuration in file "config-CPd-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)) = -17.80567280821777 2^p V(r_1,...,r_N) = -17.805672808217754 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 -3.17820189e+00 -1.68144630e+01 -2.87687705e+00 | -3.17820189e+00 -1.68144630e+01 -2.87687705e+00 1 -3.35556629e+00 2.09835730e+01 -1.31010403e+01 | -3.35556629e+00 2.09835730e+01 -1.31010403e+01 2 1.34015924e+01 -2.25324750e+01 1.09166193e+01 | 1.34015924e+01 -2.25324750e+01 1.09166193e+01 3 -6.86782418e+00 1.83633650e+01 5.06129808e+00 | -6.86782418e+00 1.83633650e+01 5.06129808e+00 4 -3.17820189e+00 -1.68144630e+01 -2.87687705e+00 | -3.17820189e+00 -1.68144630e+01 -2.87687705e+00 5 -3.35556629e+00 2.09835730e+01 -1.31010403e+01 | -3.35556629e+00 2.09835730e+01 -1.31010403e+01 6 1.34015924e+01 -2.25324750e+01 1.09166193e+01 | 1.34015924e+01 -2.25324750e+01 1.09166193e+01 7 -6.86782418e+00 1.83633650e+01 5.06129808e+00 | -6.86782418e+00 1.83633650e+01 5.06129808e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pd, PBC = FTT (Configuration in file "config-CPd-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)) = 93.21701276832707 2^p V(r_1,...,r_N) = 93.21701276832712 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 -4.10742925e+01 2.23342467e+01 -3.38954566e+01 | -4.10742925e+01 2.23342467e+01 -3.38954566e+01 1 2.49325611e+01 -4.46528366e+00 -1.92066800e+01 | 2.49325611e+01 -4.46528366e+00 -1.92066800e+01 2 7.60407500e+01 3.55565722e+01 2.74794968e+01 | 7.60407500e+01 3.55565722e+01 2.74794968e+01 3 -5.98990187e+01 -5.34255352e+01 2.56226397e+01 | -5.98990187e+01 -5.34255352e+01 2.56226397e+01 4 -4.10742925e+01 2.23342467e+01 -3.38954566e+01 | -4.10742925e+01 2.23342467e+01 -3.38954566e+01 5 2.49325611e+01 -4.46528366e+00 -1.92066800e+01 | 2.49325611e+01 -4.46528366e+00 -1.92066800e+01 6 7.60407500e+01 3.55565722e+01 2.74794968e+01 | 7.60407500e+01 3.55565722e+01 2.74794968e+01 7 -5.98990187e+01 -5.34255352e+01 2.56226397e+01 | -5.98990187e+01 -5.34255352e+01 2.56226397e+01 8 -4.10742925e+01 2.23342467e+01 -3.38954566e+01 | -4.10742925e+01 2.23342467e+01 -3.38954566e+01 9 2.49325611e+01 -4.46528366e+00 -1.92066800e+01 | 2.49325611e+01 -4.46528366e+00 -1.92066800e+01 10 7.60407500e+01 3.55565722e+01 2.74794968e+01 | 7.60407500e+01 3.55565722e+01 2.74794968e+01 11 -5.98990187e+01 -5.34255352e+01 2.56226397e+01 | -5.98990187e+01 -5.34255352e+01 2.56226397e+01 12 -4.10742925e+01 2.23342467e+01 -3.38954566e+01 | -4.10742925e+01 2.23342467e+01 -3.38954566e+01 13 2.49325611e+01 -4.46528366e+00 -1.92066800e+01 | 2.49325611e+01 -4.46528366e+00 -1.92066800e+01 14 7.60407500e+01 3.55565722e+01 2.74794968e+01 | 7.60407500e+01 3.55565722e+01 2.74794968e+01 15 -5.98990187e+01 -5.34255352e+01 2.56226397e+01 | -5.98990187e+01 -5.34255352e+01 2.56226397e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pd, PBC = FTF (Configuration in file "config-CPd-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)) = 35.910142297735604 2^p V(r_1,...,r_N) = 35.91014229773561 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 -6.04058790e+01 -3.90715724e+01 -3.36911847e+01 | -6.04058790e+01 -3.90715724e+01 -3.36911847e+01 1 5.23376552e+01 4.21236657e+01 -2.32287301e+01 | 5.23376552e+01 4.21236657e+01 -2.32287301e+01 2 3.19748524e+01 -2.31219301e+01 3.37897954e+01 | 3.19748524e+01 -2.31219301e+01 3.37897954e+01 3 -2.39066285e+01 2.00698368e+01 2.31301193e+01 | -2.39066285e+01 2.00698368e+01 2.31301193e+01 4 -6.04058790e+01 -3.90715724e+01 -3.36911847e+01 | -6.04058790e+01 -3.90715724e+01 -3.36911847e+01 5 5.23376552e+01 4.21236657e+01 -2.32287301e+01 | 5.23376552e+01 4.21236657e+01 -2.32287301e+01 6 3.19748524e+01 -2.31219301e+01 3.37897954e+01 | 3.19748524e+01 -2.31219301e+01 3.37897954e+01 7 -2.39066285e+01 2.00698368e+01 2.31301193e+01 | -2.39066285e+01 2.00698368e+01 2.31301193e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C Pd, PBC = FFT (Configuration in file "config-CPd-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)) = 14.985196718227868 2^p V(r_1,...,r_N) = 14.985196718227881 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 -3.85506966e+01 -4.05553596e+01 -5.42275081e+00 | -3.85506966e+01 -4.05553596e+01 -5.42275081e+00 1 2.35399332e+01 3.06372461e+01 2.26042244e+00 | 2.35399332e+01 3.06372461e+01 2.26042244e+00 2 4.03916263e+01 -2.36004444e+01 3.00820687e+00 | 4.03916263e+01 -2.36004444e+01 3.00820687e+00 3 -2.53808628e+01 3.35185579e+01 1.54121496e-01 | -2.53808628e+01 3.35185579e+01 1.54121496e-01 4 -3.85506966e+01 -4.05553596e+01 -5.42275081e+00 | -3.85506966e+01 -4.05553596e+01 -5.42275081e+00 5 2.35399332e+01 3.06372461e+01 2.26042244e+00 | 2.35399332e+01 3.06372461e+01 2.26042244e+00 6 4.03916263e+01 -2.36004444e+01 3.00820687e+00 | 4.03916263e+01 -2.36004444e+01 3.00820687e+00 7 -2.53808628e+01 3.35185579e+01 1.54121496e-01 | -2.53808628e+01 3.35185579e+01 1.54121496e-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.