Input 13-full_potential_hydrogen.02-gs-cg.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cmake: [foss2022a-mpi, foss-full-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 | -4.981084600000000e-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 |