&control calculation='nscf' prefix='gst', pseudo_dir='/home/henod2001/espresso-4.2/pseudo', / &system ibrav=4, celldm(1)=7.9938, celldm(3)=3.9331, nat=9, ntyp=3, nbnd=96, ecutwfc=80.0, ecutrho=320.0, occupations='tetrahedra', / &electrons electron_maxstep=1000 conv_thr=1.0d-6 / ATOMIC_SPECIES Te 127.60 Te.pz-bhs.UPF Sb 121.76 Sb.pz-bhs.UPF Ge 72.61 Ge.pz-bhs.UPF ATOMIC_POSITIONS (crystal) Te 0.0000 0.0000 0.0000 Ge 0.6667 0.3333 0.1012 Te 0.3333 0.6667 0.2006 Sb 0.0000 0.0000 0.3198 Te 0.6667 0.3333 0.4231 Te 0.3333 0.6667 0.5768 Sb 0.0000 0.0000 0.6802 Te 0.6667 0.3333 0.7994 Ge 0.3333 0.6667 0.8988 K_POINTS {automatic} 12 12 3 0 0 0