[Wien] d5/2 and d3/2 states of tungsten

Md. Fhokrul Islam fislam at hotmail.com
Wed Sep 10 23:00:52 CEST 2008


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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