Input 07-carbon_dojo_lda.01-gs.inp

Commits > Commit 49118372ba86b967cc9f5fccbbf24835f53b10d7 > Run spack_foss-2023a_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 -1.553559512500000e+02 -1.553559512000000e+02 7.770000000000000e-07 -5.000001124244591e-08 PASS
Eigenvalue [1up] -1.445184700000000e+01 -1.445184700000000e+01 7.230000000000000e-06 0.000000000000000e+00 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [1dn] -1.181256300000000e+01 -1.181256300000000e+01 5.910000000000000e-06 -1.776356839400250e-15 PASS
Occupation [1dn] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [2up] -6.190701000000000e+00 -6.190701000000000e+00 3.100000000000000e-05 0.000000000000000e+00 PASS
Occupation [2up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [2dn] -3.800046000000000e+00 -3.800000000000000e+00 1.900000000000000e+00 -4.600000000021254e-05 PASS
Occupation [2dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [3up] -6.190701000000000e+00 -6.190701000000000e+00 3.100000000000000e-05 0.000000000000000e+00 PASS
Occupation [3up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [3dn] -3.800046000000000e+00 -3.800000000000000e+00 1.900000000000000e+00 -4.600000000021254e-05 PASS
Occupation [3dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [4up] -6.190701000000000e+00 -6.190701000000000e+00 3.100000000000000e-05 0.000000000000000e+00 PASS
Occupation [4up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [4dn] -3.800046000000000e+00 -3.800000000000000e+00 1.900000000000000e+00 -4.600000000021254e-05 PASS
Occupation [4dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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