Dear Wien2k users,
I am trying to calculate the density of states of d5/2 and d3/2 states of
tungsten using qtl package of wien2k following the instructions manual and have
run
run_lapw -p -i 200 -ec 0.00001 -cc 0.001 -so
x qtl -p -so
It generates case.inq file as follows
-9.0 3.0 Emin Emax 1 number of atoms 1 -1
1 0 iatom,qsplit,symmetrize,locrot3 0 1 2 nL, l-values
but resulting case.qtl file gives only zeros (a part of it is shown below). I
am not sure where I am going wrong. Any suggestions will be appreciated.
Thanks,
fislam
LATTICE CONST.= 5.9814 5.9814 5.9814 FERMI ENERGY= 1.02990 102 < NMAT
< 118 SPIN=1 NAT= 1 SO 0 KLmax 11 JATOM 1 MULT= 1 ISPLIT=-1
tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),d,d3/2(-3/2),,,d3/2(3/2),d5/2(-5/2),,,,,d5/2(5/2),
-0.95643 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.95643 2 1.00000 -0.95645 1
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.95645 2 1.00000 BAND: 23 0.33609 1 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.33609 2 1.00000 0.36760 1 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.36760 2
1.00000
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