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

[Peter Blaha]

Metallic W does NOT obey the atomic rules, since the 5d electrons are very
delocalized ...

Check with an element which has d-electrons as "semicore"-states. There
you should see a nice 3/2 / 5/2 splitting.

Md. Fhokrul Islam schrieb:
> 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,locrot
> 3   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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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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