Input 13-full_potential_hydrogen.02-gs-cg.inp

Commits > Commit 0a2b0bf36feedeffb58bf70ad5882092a0f43b8a > Run cuda-mpi-omp: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-15 0.000000000000000e+00 PASS
Total energy -4.950073700000000e-01 -4.950073700000000e-01 2.480000000000000e-07 0.000000000000000e+00 PASS
Species displacement 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-15 0.000000000000000e+00 PASS
Eigenvalue -4.950070000000000e-01 -4.950070000000000e-01 2.480000000000000e-05 0.000000000000000e+00 PASS
Occupation 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-15 0.000000000000000e+00 PASS
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