# HCP Ru acell 2*2.654 4.1926 Angstrom rprim 0.5 -sqrt(0.75) 0 0.5 sqrt(0.75) 0 # This is to test the use of sqrt 0 0 1 nband 20 ecut 25 tsmear 0.2 eV ixc 11 iscf 5 natom 2 ntypat 1 typat 1 1 kptopt 1 shiftk 0 0 0.5 nsym 12 symrel 1 0 0 0 1 0 0 0 1 0 1 0 -1 -1 0 0 0 1 -1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1 1 1 0 0 -1 0 0 0 -1 -1 0 0 1 1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 -1 -1 0 1 0 0 0 0 -1 1 0 0 0 1 0 0 0 -1 0 1 0 -1 -1 0 0 0 -1 tnons 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.0 0.0 0.5 0.0 0.0 0.5 0.0 0.0 0.5 0.0 0.0 0.5 nstep 20 occopt 3 toldfe 1.0d-10 tolmxf 5.d-6 xred 1/3 2/3 0.25 2/3 1/3 0.75 znucl 44.0