Input 12-forces.02-N2_gs.inp
Commits >
Commit 69bdc22e524ab1df7701119670aff9b913714e90 >
Run foss_mpi_debug_autotools: [foss2023a-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 | -1.999871879000000e+01 | -1.999871879000000e+01 | 1.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force | 3.767790960000000e-02 | 3.767790960000000e-02 | 1.880000000000000e-09 | -6.938893903907228e-18 | PASS |
| Force Ion-ion | -5.809717310000000e+00 | -5.809717310000000e+00 | 2.900000000000000e-07 | 0.000000000000000e+00 | PASS |
| Force Local | 4.691631240000000e+00 | 4.691631240000000e+00 | 2.350000000000000e-07 | 8.881784197001252e-16 | PASS |
| Force NL | 1.155764000000000e+00 | 1.155764000000000e+00 | 5.780000000000000e-06 | 0.000000000000000e+00 | PASS |
| Force SCF | -1.637532100000000e-08 | -1.637532595000000e-08 | 5.450000000000000e-15 | 4.950000000750737e-15 | PASS |