Input 09-carbon_cpi.01-gs.inp

Commits > Commit 08b73ec86c1ce3969ff61040f8f54a592910f9b6 > Run spack_foss-2022a_cuda_mpi_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 -1.468134881300000e+02 -1.468134881000000e+02 7.340000000000000e-07 -2.999999537678377e-08 PASS
Eigenvalue [1up] -1.446683800000000e+01 -1.446683800000000e+01 7.230000000000000e-13 1.776356839400250e-15 PASS
Occupation [1up] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-01 0.000000000000000e+00 PASS
Eigenvalue [4down] -3.682720000000000e+00 -3.682720000000000e+00 1.840000000000000e-04 -4.440892098500626e-16 PASS
Occupation [4down] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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