Input 01-carbon_atom.01-psf_l0.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2023a_mpi_opt

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.467410507200000e+02 -1.467410507200000e+02 7.340000000000000e-08 -2.842170943040401e-14 PASS
Eigenvalue [1up] -1.446074200000000e+01 -1.446074200000000e+01 7.230000000000000e-06 -1.776356839400250e-15 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [4down] -3.681657000000000e+00 -3.681657000000000e+00 1.840000000000000e-05 0.000000000000000e+00 PASS
Occupation [4down] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
inner points 7.640500000000000e+04 7.640500000000000e+04 3.820000000000000e+01 0.000000000000000e+00 PASS
total points 1.103810000000000e+05 1.103810000000000e+05 5.520000000000000e+00 0.000000000000000e+00 PASS
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