&CONTROL calculation='scf' restart_mode='from_scratch', tprnfor=.true. pseudo_dir='/home/trambui/QE/espresso-4.2.1/pseudo', outdir='./tmp2/', / &SYSTEM ibrav=0, celldm(1)=40, nat=1, ntyp=1, nbnd=4 ecutwfc= 35, ecutrho= 280, / &ELECTRONS diagonalization= 'david', mixing_mode= 'plain', mixing_beta= 0.2, conv_thr= 1.0d-7, / ATOMIC_SPECIES C 12.011 C.pbe-van_ak.UPF ATOMIC_POSITIONS C 0.00 0.00 0.00 CELL_PARAMETERS 1 0 0 0 1 0 0 0 1 K_POINTS {Gamma}