Input 15-oep-CG.02-oep-dens.inp

Commits > Commit 17b096911440bfe83ad69af07734b73ecc024f80 > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 2.430000000000000e-05 0.000000000000000e+00 PASS
Total energy -4.910918322000000e+01 -4.910918412000000e+01 1.350000000000000e-06 9.000000034120603e-07 PASS
eigenvalue 1 up -5.823253000000000e+00 -5.823296000000000e+00 4.670000000000000e-05 4.299999999979320e-05 PASS
eigenvalue 1 dn -5.823253000000000e+00 -5.823296000000000e+00 4.670000000000000e-05 4.299999999979320e-05 PASS
eigenvalue 5 up -4.875600000000000e-01 -4.875500000000000e-01 2.440000000000000e-04 -1.000000000001000e-05 PASS
eigenvalue 5 dn -4.875600000000000e-01 -4.875500000000000e-01 2.440000000000000e-04 -1.000000000001000e-05 PASS
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