Input 18-mgga.02-br89_oep.inp

Commits > Commit efc44ae2259e56922145db535c825ce53e4127cb > Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.650000000000000e-08 0.000000000000000e+00 PASS
Total energy -6.750572010000000e+00 -6.750524599999999e+00 5.220000000000000e-05 -4.741000000052509e-05 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -2.998641050000000e+00 -2.998607360000000e+00 3.710000000000000e-05 -3.368999999953104e-05 PASS
Hartree energy 4.641751880000000e+00 4.641734400000000e+00 1.920000000000000e-05 1.748000000034722e-05 PASS
Int[n*v_xc] -3.071779290000000e+00 -3.071768800000000e+00 1.150000000000000e-05 -1.048999999975209e-05 PASS
Exchange energy -2.181958380000000e+00 -2.181951600000000e+00 7.410000000000000e-06 -6.780000000095043e-06 PASS
Correlation energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Kinetic energy 1.084816587000000e+01 1.084811542000000e+01 5.550000000000000e-05 5.045000000158950e-05 PASS
External energy -2.005850072000000e+01 -2.005844038000000e+01 6.640000000000000e-05 -6.034000000099127e-05 PASS
Eigenvalue [1] -1.499321000000000e+00 -1.499304000000000e+00 1.870000000000000e-05 -1.699999999993373e-05 PASS
Exchange energy (orbitals) -2.181958000000000e+00 -2.181951000000000e+00 1.090000000000000e-05 -6.999999999646178e-06 PASS
Exchange energy (virial) -1.043636000000000e+00 -1.043636000000000e+00 5.220000000000000e-06 0.000000000000000e+00 PASS
Compare to other inputs