Input 04-carbon_dojo_psml.01-gs.inp

Commits > Commit 97b4f3224f9be7c1ae7006b6639b45be6cefbdcd > 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 -1.561414880800000e+02 -1.561414881100000e+02 7.810000000000000e-08 3.000002379849320e-08 PASS
Eigenvalue [1up] -1.465134900000000e+01 -1.465134900000000e+01 7.330000000000000e-06 0.000000000000000e+00 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [1dn] -1.170967200000000e+01 -1.170967200000000e+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] -6.136628000000000e+00 -6.136628000000000e+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] -3.480847000000000e+00 -3.480847000000000e+00 1.740000000000000e-05 4.440892098500626e-16 PASS
Occupation [2dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [3up] -6.136627000000000e+00 -6.136627000000000e+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] -3.480847000000000e+00 -3.480847000000000e+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] -6.136627000000000e+00 -6.136627000000000e+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] -3.480845000000000e+00 -3.480845000000000e+00 1.740000000000000e-05 4.440892098500626e-16 PASS
Occupation [4dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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