&CONTROL calculation='bands' restart_mode='from_scratch', prefix='newSiC', tprnfor=.true. pseudo_dir='/home/trambui/QE/espresso-4.2.1/pseudo', outdir='./newtmp/', verbosity= 'high' / &SYSTEM ibrav=0, celldm(1)=8.28, nat=8, ntyp=2, ecutwfc= 30, ecutrho=240, nbnd=20 / &ELECTRONS diagonalization= 'david', mixing_mode= 'plain', mixing_beta= 0.5, conv_thr= 1.0d-7, / ATOMIC_SPECIES Si 28.086 Si.pbe-n-van.UPF C 12.011 C.pbe-van_ak.UPF ATOMIC_POSITIONS {alat} Si 0.00 0.00 0.00 Si 0.50 0.50 0.0 Si 0.50 0.00 0.50 Si 0.00 0.50 0.50 C 0.25 0.25 0.25 C 0.75 0.75 0.25 C 0.75 0.25 0.75 C 0.25 0.75 0.75 CELL_PARAMETERS 1 0 0 0 1 0 0 0 1 K_POINTS 31 1.0 1.0 1.0 1 0.9 0.9 0.9 2 0.8 0.8 0.8 3 0.7 0.7 0.7 4 0.6 0.6 0.6 5 0.5 0.5 0.5 6 0.4 0.4 0.4 7 0.3 0.3 0.3 8 0.2 0.2 0.2 9 0.1 0.1 0.1 10 0.0 0.0 0.0 11 0.1 0.0 0.0 12 0.2 0.0 0.0 13 0.3 0.0 0.0 14 0.4 0.0 0.0 15 0.5 0.0 0.0 16 0.6 0.0 0.0 17 0.7 0.0 0.0 18 0.8 0.0 0.0 19 0.9 0.0 0.0 20 1.0 0.0 0.0 21 1.0 0.1 0.0 22 1.0 0.2 0.0 23 1.0 0.3 0.0 24 1.0 0.4 0.0 25 1.0 0.5 0.0 26 1.0 0.6 0.0 27 1.0 0.7 0.0 28 1.0 0.8 0.0 29 1.0 0.9 0.0 30 1.0 1.0 0.0 31