Input 38-carbon_atom_cgal_box.01-gs.inp

Commits > Commit af26893c7aa01c4d6db9b9440ccd945f9c92b2ee > Run spack_intel-2023a_serial_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.467349183600000e+02 -1.467349182000000e+02 7.340000000000000e-07 -1.599999848167499e-07 PASS
Eigenvalue [1up] -1.444088800000000e+01 -1.444088700000000e+01 7.220000000000000e-06 -9.999999992515995e-07 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [4down] -3.650064000000000e+00 -3.650064000000000e+00 1.830000000000000e-05 0.000000000000000e+00 PASS
Occupation [4down] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
inner points 4.517700000000000e+04 4.517700000000000e+04 2.260000000000000e+01 0.000000000000000e+00 PASS
total points 6.960900000000000e+04 6.960900000000000e+04 3.480000000000000e+01 0.000000000000000e+00 PASS
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