autoparal 1 ionmov 2 optcell 1 ecutsm 0.5 ntime 30 tolmxf 1.0d-8 dilatmx 1.8 enunit 1 acell 1 1 1 angstrom rprim 0.000000 2.0025 2.0025 2.0025 0.000000 2.0025 2.0025 2.0025 0.000000 ntypat 1 znucl 13 natom 1 typat 1 xred 0.0 0.0 0.0 ixc -263267 usekden 1 nsppol 1 occopt 6 tsmear 0.2 eV ecut 600 eV nstep 50 toldfe 1.0d-6 eV nband 6 ngkpt 25 25 25 shiftk 0 0 0 prtdos 2 dosdeltae 5.0d-2 eV prtden 0 prtwf 0 prtelf 0 prtkden 0 prtposcar 1