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

Commits > Commit bae4500c7a0d1ba65b012093daf21b2d064fac81 > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-15 0.000000000000000e+00 PASS
Total energy -4.981084600000000e-01 -4.981084600000000e-01 4.980000000000000e-16 0.000000000000000e+00 PASS
Species displacement 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-15 0.000000000000000e+00 PASS
Eigenvalue -4.981080000000000e-01 -4.981080000000000e-01 4.980000000000000e-16 0.000000000000000e+00 PASS
Occupation 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-15 0.000000000000000e+00 PASS
Compare to other inputs