Input 06-carbon_dojo_pbe.01-gs.inp

Commits > Commit 7a2379c5947d58fb2522a5e1a0c4903dfa35a523 > Run spack_intel-2023a_impi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.559695069600000e+02 -1.559695069600000e+02 7.800000000000000e-08 0.000000000000000e+00 PASS
Eigenvalue [1up] -1.433597400000000e+01 -1.433597400000000e+01 7.170000000000000e-06 1.776356839400250e-15 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [1dn] -1.136003400000000e+01 -1.136003400000000e+01 5.680000000000000e-06 -1.776356839400250e-15 PASS
Occupation [1dn] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [2up] -5.772560000000000e+00 -5.772560000000000e+00 2.890000000000000e-04 0.000000000000000e+00 PASS
Occupation [2up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [2dn] -3.027610000000000e+00 -3.027610000000000e+00 1.510000000000000e-04 0.000000000000000e+00 PASS
Occupation [2dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [3up] -5.772560000000000e+00 -5.772560000000000e+00 2.890000000000000e-04 0.000000000000000e+00 PASS
Occupation [3up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [3dn] -3.027610000000000e+00 -3.027610000000000e+00 1.510000000000000e-04 0.000000000000000e+00 PASS
Occupation [3dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue [4up] -5.772560000000000e+00 -5.772560000000000e+00 2.890000000000000e-04 0.000000000000000e+00 PASS
Occupation [4up] 6.666670000000000e-01 6.666670000000000e-01 3.330000000000000e-05 0.000000000000000e+00 PASS
Eigenvalue [4dn] -3.027610000000000e+00 -3.027610000000000e+00 1.510000000000000e-04 0.000000000000000e+00 PASS
Occupation [4dn] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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