| &CONTROL | |
| calculation = 'scf' | |
| prefix = 'diamond' | |
| pseudo_dir = '../../../../pseudos' | |
| outdir = './' | |
| / | |
| &SYSTEM | |
| ibrav = 0 | |
| A = 2.522249888492415 | |
| ecutwfc = 60.0 | |
| nat = 16 | |
| ntyp = 1 | |
| / | |
| &ELECTRONS | |
| conv_thr = 1e-10 | |
| / | |
| CELL_PARAMETERS alat | |
| 0.00000000 1.41421356 1.41421356 | |
| 1.41421356 0.00000000 1.41421356 | |
| 1.41421356 1.41421356 0.00000000 | |
| ATOMIC_SPECIES | |
| C 12.011 C.upf | |
| ATOMIC_POSITIONS crystal | |
| C 0.003712998065 -0.002060170734 0.007465744829 | |
| C 0.127697131050 0.134414872445 0.121548153271 | |
| C 1.010248842659 0.989413411751 0.504897838862 | |
| C 0.128691454414 0.115580609022 0.622385958664 | |
| C -0.008155807239 0.504403213184 0.002666959642 | |
| C 0.120850946531 0.608763188653 0.125344963316 | |
| C 0.013162815973 0.493446100416 0.493232597452 | |
| C 0.118943881156 0.630654845874 0.622923434713 | |
| C 0.501466089788 0.011178134785 -0.011208433684 | |
| C 0.620494362383 0.129731759056 0.127647234137 | |
| C 0.489498338693 0.008422793498 0.493329795299 | |
| C 0.622473776052 0.125162049912 0.619102170038 | |
| C 0.492733294132 0.502462845567 0.012656469209 | |
| C 0.632365039269 0.625411526609 0.129404140181 | |
| C 0.499964912389 0.505907445169 0.494594071819 | |
| C 0.629780822693 0.625561244605 0.627748136265 | |
| K_POINTS automatic | |
| 2 2 2 0 0 0 | |