optcell 2 ionmov 2 ntime 30 tolmxf 1.0000E-06 prtwf 0 prtden 0 ecut 63.0 ecutsm 3.0 dilatmx 1.2 ixc 23 acell 3*7.6224690964 rprim 1 0 0 0 1 0 0 0 1 #Definition of the atom types ntypat 3 znucl 56 22 8 #Definition of the atoms natom 5 typat 1*1 1*2 3*3 xred 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 #Definition of the k-point grid kptopt 1 ngkpt 8 8 8 nshiftk 1 shiftk 0.5 0.5 0.5 #Definition of the SCF procedure nstep 35 toldfe 1.0d-10 diemac 12.0