optcell 2 ionmov 2 ntime 20 tolmxf 1.0000E-06 prtwf 0 prtden 0 ecut 63.0 ecutsm 3.0 dilatmx 1.2 ixc 23 acell 2*7.4386120087 7.4662411534 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 #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 45 toldff 5.0d-7 diemac 12.0 xred 0.0000000000 0.0000000000 3.8645395976E-03 0.5000000000 0.5000000000 5.1137015325E-01 0.0000000000 0.5000000000 4.9594016343E-01 0.5000000000 0.0000000000 4.9594016343E-01 0.5000000000 0.5000000000 -7.1150197127E-03