Input 01-carbon_atom.01-psf_l0.inp
Commits >
Commit 6e9e1a4536d8fe2a292bd24d601ed608cb4be1e6 >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
Name | Value | Reference | Precision | Difference | Status |
SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
Total energy | -1.467410507200000e+02 | -1.467410507200000e+02 | 7.340000000000000e-08 | -2.842170943040401e-14 | PASS |
Eigenvalue [1up] | -1.446074200000000e+01 | -1.446074200000000e+01 | 7.230000000000000e-06 | -1.776356839400250e-15 | PASS |
Occupation [1up] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
Eigenvalue [4down] | -3.681657000000000e+00 | -3.681657000000000e+00 | 1.840000000000000e-05 | 0.000000000000000e+00 | PASS |
Occupation [4down] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
inner points | 7.640500000000000e+04 | 7.640500000000000e+04 | 3.820000000000000e+01 | 0.000000000000000e+00 | PASS |
total points | 1.103810000000000e+05 | 1.103810000000000e+05 | 5.520000000000000e+00 | 0.000000000000000e+00 | PASS |