&CONTROL calculation='nscf' restart_mode='from_scratch', prefix='Silicon', tprnfor=.true. pseudo_dir='/home/buit/espresso-4.2.1/pseudo', outdir='./tmp1/', verbosity= 'high', / &SYSTEM ibrav=0, celldm(1)=16.56, nat=64, ntyp=2, nbnd=141 ecutwfc= 30, ecutrho= 240, occupations='tetrahedra' / &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 0.00 0.00 Si 0.00 0.50 0.00 Si 0.00 0.00 0.50 Si 0.50 0.50 0.00 Si 0.50 0.00 0.50 Si 0.00 0.50 0.50 Si 0.50 0.50 0.50 Si 0.25 0.25 0.00 Si 0.75 0.25 0.00 Si 0.25 0.75 0.00 Si 0.75 0.75 0.00 Si 0.25 0.25 0.50 Si 0.75 0.25 0.50 Si 0.25 0.75 0.50 Si 0.75 0.75 0.50 Si 0.25 0.00 0.25 Si 0.75 0.00 0.25 Si 0.25 0.50 0.25 Si 0.75 0.50 0.25 Si 0.00 0.25 0.25 Si 0.50 0.25 0.25 Si 0.00 0.75 0.25 Si 0.50 0.75 0.25 Si 0.25 0.00 0.75 Si 0.75 0.00 0.75 Si 0.25 0.50 0.75 Si 0.75 0.50 0.75 Si 0.00 0.25 0.75 Si 0.50 0.25 0.75 Si 0.00 0.75 0.75 Si 0.50 0.75 0.75 C 0.125 0.125 0.125 C 0.625 0.125 0.125 C 0.375 0.375 0.125 C 0.875 0.375 0.125 C 0.375 0.125 0.375 C 0.875 0.125 0.375 C 0.125 0.375 0.375 C 0.625 0.375 0.375 C 0.125 0.625 0.125 C 0.375 0.875 0.125 C 0.375 0.625 0.375 C 0.125 0.875 0.375 C 0.625 0.625 0.125 C 0.875 0.875 0.125 C 0.875 0.625 0.375 C 0.625 0.875 0.375 C 0.125 0.125 0.625 C 0.375 0.375 0.625 C 0.375 0.125 0.875 C 0.125 0.375 0.875 C 0.625 0.125 0.625 C 0.875 0.375 0.625 C 0.875 0.125 0.875 C 0.625 0.375 0.875 C 0.125 0.625 0.625 C 0.375 0.875 0.625 C 0.375 0.625 0.875 C 0.125 0.875 0.875 C 0.625 0.625 0.625 C 0.875 0.875 0.625 C 0.875 0.625 0.875 C 0.625 0.875 0.875 CELL_PARAMETERS 1 0 0 0 1 0 0 0 1 K_POINTS automatic 7 7 7 0 0 0