#useylm 1 # suggested by Marc optcell 2 dilatmx 1.50 ntime 1 # deliberately kptopt 1 natom 24 ntypat 2 iscf 7 spgroup 61 spgaxor 1 spgorig 1 brvltt 1 acell 9.16600 5.43600 5.13500 angstrom angdeg 90 90 90 optnlxccc 2 diemac 5.0 ecut 50 # for HGH enunit 2 nline 5 nstep 30 occ 0 occopt 1 prtdos 0 prtden 0 prteig 0 prtgeo 1 prtwf 0 ixc 1 ionmov 3 toldff 5.0d-5 tolmxf 5.0d-4 ecutsm 1.0 # nsym 0 natrd 3 typat 1 2*2 xred 0.12700 0.11320 -0.12700 # Ti 0.01000 0.15500 0.18000 # O 0.23000 0.10500 -0.46500 # O znucl 22.0 8.0