ndtset 40 #Definition of the basis of the geometry determined by dataset 1 (so using getxcart 1) dilatmx 1.05 chkdilatmx 0 ecutsm 0.5 # COMMON INPUT DATA #Definition of the unit cell acell: 3*5.582494 Angstr acell+ 3*0.010022 Angstr rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 #Definition of the atom types ntypat 3 znucl 55 50 35 #Definition of the atoms natom 5 typat 1 2 3 3 3 xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0 0 0 5.0000000000E-01 0 0 0 5.0000000000E-01 0 0 0 5.0000000000E-01 angdeg 90 90 90 #Definition of the planewave basis set ecut 34 # find the optimal total energy nband 35 occopt 1 spgroup 221 strprecon 0.01 #Definition of the k-point grid kptopt 1 ngkpt 6 6 6 nshiftk 1 shiftk 0.5 0.5 0.5 #getwfk -1 prtcif 1 prtgeo 1 #Definition of the SCF procedure nstep 400 toldfe 1.0d-8 diemac 10.0