Dear Prof Blaha,
Thank you very much for your suggestions for using qtl package for
non-magnetic setting. It does give me non zero valuse for d5/2 and d3/2 states
of tungsten. However the result it produces is strange and I suspect it may not
be correct. According to case.inst file there are 4 electrons in 5d state and
after adding spin-orbit coupling one expects that d3/2 state would be occupied
by these electrons and d5/2 states should be largely empty. But the DOS plot
shows that d5/2 states have large density of states below the Fermi level
(about 3 times that of d3/2). I did follow the user guide for how to procceed
with this calculations, so I am not sure if I am missing anything.
My system is a very simple bcc cell of tungsten that have only one
inequivalent atom. The case.inq file I am using is
-9.0 3.0 Emin Emax 1 number of atoms 1 0 1
0 iatom,qsplit,symmetrize,locrot3 0 1 2 nL, l-values
The header of case.qtl is
LATTICE CONST.= 5.9814 5.9814 5.9814 FERMI ENERGY= 1.02963 103 < NMAT
< 118 SPIN=2 NAT= 1 SO 1 KLmax 7 JATOM 1 MULT= 1 ISPLIT= 0
tot,s,p1/2,p3/2,d3/2,d5/2,
and case.int file that I have prepared from case.qtl file is
-1.50 0.002 1.500 0.003 EMIN, DE, EMAX, Gauss-broadening(>de) 6
NUMBER OF DOS-CASES specified below 0 1 total atom,
case=column in qtl-header, label 1 2 s 1 3 p1 1 4 p3
1 5 d3 1 6 d5
I also have repeated the calculation with spin polarized setting but got the
same result as non-magnetic case. Could it be a set up problem from my part
that I have missed out?
Thanks,
fislam
> Subject: Re: [Wien] d5/2 and d3/2 states of tungsten> > The currently
> released version of qtl cannot do SO-splitting for > non-spinpolarized setup.
> It will work in the next version which I plan > to release in a couple of
> days.> > In the meantime you have to initialize your case in a spin-polarized
> > setup, then do runsp_c_lapw -p -so and x qtl -up -so -p> > > Md. Fhokrul
> Islam schrieb:> > 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,locrot> > 3 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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