Input 12-forces.02-N2_gs.inp
Commits >
Commit 6099f031302cffa2938f492784ba2f7b55faffa3 >
Run foss_mpi_min_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 4.750000000000000e-14 | 0.000000000000000e+00 | PASS |
| Total energy | -1.999881799000000e+01 | -1.999881799000000e+01 | 1.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force | 3.759629730000000e-02 | 3.759629730000000e-02 | 1.880000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force Ion-ion | -5.809717310000000e+00 | -5.809717310000000e+00 | 2.900000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force Local | 4.691603320000000e+00 | 4.691603320000000e+00 | 4.690000000000000e-14 | -8.881784197001252e-16 | PASS |
| Force NL | 1.155710260000000e+00 | 1.155710260000000e+00 | 5.780000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force SCF | 3.262581760000000e-08 | 3.262581120000000e-08 | 1.400000000000000e-14 | 6.400000002040136e-15 | PASS |