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

[Md. Fhokrul Islam]

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> > > > > > > > > > ------------------------------------------------------------------------> > Connect to the next generation of MSN Messenger Get it now! > > <http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=wlmailtagline>> > > > > > ------------------------------------------------------------------------> > > > _______________________________________________> > Wien mailing list> > Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> _______________________________________________> Wien mailing list> Wien at zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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