Input 01-carbon_atom.02-psf_l1.inp

Commits > Commit 7a2379c5947d58fb2522a5e1a0c4903dfa35a523 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 5.520000000000000e+00 0.000000000000000e+00 PASS
Total energy -1.468101353400000e+02 -1.468101353400000e+02 1.000000000000000e-08 2.842170943040401e-14 PASS
Eigenvalue [1up] -1.446518000000000e+01 -1.446518000000000e+01 7.230000000000000e-05 0.000000000000000e+00 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [4down] -3.682752000000000e+00 -3.682752000000000e+00 1.840000000000000e-05 0.000000000000000e+00 PASS
Occupation [4down] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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