Input 04-carbon_dojo_psml.01-gs.inp

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run foss_cmake: [foss2022a-mpi, foss-min-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 -1.561438232600000e+02 -1.561438232600000e+02 7.810000000000000e-08 0.000000000000000e+00 PASS
Eigenvalue [1up] -1.465051700000000e+01 -1.465051700000000e+01 7.330000000000000e-06 -1.776356839400250e-15 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [1dn] -1.170879900000000e+01 -1.170879900000000e+01 5.850000000000000e-06 0.000000000000000e+00 PASS
Occupation [1dn] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [2up] -6.137053000000000e+00 -6.137053000000000e+00 3.070000000000000e-05 0.000000000000000e+00 PASS
Occupation [2up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [2dn] -3.481086000000000e+00 -3.481086000000000e+00 1.740000000000000e-05 0.000000000000000e+00 PASS
Occupation [2dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [3up] -6.137052000000000e+00 -6.137052000000000e+00 3.070000000000000e-05 0.000000000000000e+00 PASS
Occupation [3up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [3dn] -3.481085000000000e+00 -3.481085000000000e+00 1.740000000000000e-05 -4.440892098500626e-16 PASS
Occupation [3dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [4up] -6.137052000000000e+00 -6.137052000000000e+00 3.070000000000000e-05 0.000000000000000e+00 PASS
Occupation [4up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [4dn] -3.481083000000000e+00 -3.481083000000000e+00 1.740000000000000e-05 0.000000000000000e+00 PASS
Occupation [4dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs