Input 15-oep-CG.01-kli.inp

Commits > Commit 6186e1f92bb6a84e4a2e679736ea9db4d0c9eca5 > Run cmake_foss_2022a_full_mpi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -4.910737136000000e+01 -4.910737136000000e+01 2.460000000000000e-07 0.000000000000000e+00 PASS
eigenvalue 1 up -5.801675000000000e+00 -5.801674999999999e+00 2.900000000000000e-05 -8.881784197001252e-16 PASS
eigenvalue 1 dn -5.801675000000000e+00 -5.801674999999999e+00 2.900000000000000e-05 -8.881784197001252e-16 PASS
eigenvalue 5 up -4.857660000000000e-01 -4.857660000000000e-01 2.430000000000000e-05 0.000000000000000e+00 PASS
eigenvalue 5 dn -4.857660000000000e-01 -4.857660000000000e-01 2.430000000000000e-05 0.000000000000000e+00 PASS
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