| &CONTROL | |
| calculation = 'scf' | |
| verbosity = 'high' | |
| tprnfor = .true. | |
| outdir = './tmp/' | |
| prefix = 'diamond' | |
| pseudo_dir = '../pseudos/' | |
| / | |
| &SYSTEM | |
| ibrav = 0 | |
| ecutwfc = 60 | |
| ntyp = 1 | |
| nat = 2 | |
| nbnd = 4 | |
| / | |
| &ELECTRONS | |
| electron_maxstep = 1000 | |
| conv_thr = 1e-13 | |
| mixing_mode = 'plain' | |
| mixing_beta = 0.7 | |
| diagonalization = 'david' | |
| / | |
| ATOMIC_SPECIES | |
| C 12.011 C.upf | |
| K_POINTS automatic | |
| 6 6 6 0 0 0 | |
| CELL_PARAMETERS angstrom | |
| 0.00000000000000 1.78350000000000 1.78350000000000 | |
| 1.78350000000000 0.00000000000000 1.78350000000000 | |
| 1.78350000000000 1.78350000000000 0.00000000000000 | |
| ATOMIC_POSITIONS crystal | |
| C 0.0000000000 0.0000000000 0.0000000000 | |
| C 0.2500000000 0.2500000000 0.2500000000 | |