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

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run foss_mpi_autotools: [foss2023a-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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