&CONTROL calculation='scf' restart_mode='from_scratch', prefix='Cesium', tprnfor=.true. pseudo_dir='/home/trambui/QE/espresso-4.2.1/pseudo', outdir='./tmp/', / &SYSTEM ibrav=3, celldm(1)=6.141, nat=1, ntyp=1, ecutwfc= 30, occupations='smearing', degauss=0.01 / &ELECTRONS diagonalization= 'david', mixing_mode= 'plain', mixing_beta= 0.5, conv_thr= 1.0d-7, / ATOMIC_SPECIES Cs 132.91 Cs.pbe-nc.UPF ATOMIC_POSITIONS Cs 0.00 0.00 0.00 K_POINTS automatic 10 10 10 0 0 0