Input 12-forces.01-N2_gs.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_mpi_min_autotools: [foss2022a-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 | -1.983274567000000e+01 | -1.983274567000000e+01 | 9.920000000000000e-08 | -3.552713678800501e-15 | PASS |
| Force | 3.186331020000000e-01 | 3.186331020000000e-01 | 1.590000000000000e-08 | 0.000000000000000e+00 | PASS |
| Force Ion-ion | -3.429355280000000e+00 | -3.429355280000000e+00 | 1.710000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force Local | 3.224265380000000e+00 | 3.224265380000000e+00 | 1.610000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force NL | 5.237229990000000e-01 | 5.237229990000000e-01 | 2.620000000000000e-09 | 0.000000000000000e+00 | PASS |
| Force SCF | 5.081201360000000e-09 | 5.081178120000000e-09 | 4.390000000000000e-14 | 2.324000000012906e-14 | PASS |