Input 01-octopus_basics-getting_started.01-H_atom.inp

Commits > Commit 3f59639a2c09960e9ce8b923e2789a20396f5ecf > Run spack_foss-2022a_mpi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Number of SCF iterations 1.200000000000000e+01 1.200000000000000e+01 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalue -2.331520000000000e-01 -2.331460000000000e-01 1.000000000000000e-04 -6.000000000006001e-06 PASS
Total Energy -4.466666300000000e-01 -4.466290800000000e-01 1.000000000000000e-04 -3.754999999999731e-05 PASS
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