&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