Input 01-carbon_atom.04-smear.inp

Commits > Commit 15b914f6cf8a906b04634cf1151edac44a3f54fa > Run cmake_foss_2022a_full_serial

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 6.809999999999999e-08 0.000000000000000e+00 PASS
Total energy -1.467410507200000e+02 -1.467410507200000e+02 7.340000000000000e-08 -2.842170943040401e-14 PASS
Eigenvalue [1up] -1.446074200000000e+01 -1.446074200000000e+01 7.230000000000000e-06 0.000000000000000e+00 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [4down] -3.681657000000000e+00 -3.681657000000000e+00 1.840000000000000e-05 0.000000000000000e+00 PASS
Occupation [4down] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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