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Dear Prof Blaha,<BR>
<BR>
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. <BR>
<BR>
My system is a very simple bcc cell of tungsten that have only one inequivalent atom. The case.inq file I am using is <BR>
<BR>
-9.0 3.0 Emin Emax<BR> 1 number of atoms<BR> 1 0 1 0 iatom,qsplit,symmetrize,locrot<BR>3 0 1 2 nL, l-values<BR>
<BR>
The header of case.qtl is <BR>
<BR>
LATTICE CONST.= 5.9814 5.9814 5.9814 FERMI ENERGY= 1.02963<BR> 103 < NMAT < 118 SPIN=2 NAT= 1 SO 1 KLmax 7<BR> JATOM 1 MULT= 1 ISPLIT= 0 tot,s,p1/2,p3/2,d3/2,d5/2, <BR>
<BR>
and case.int file that I have prepared from case.qtl file is<BR>
<BR>
-1.50 0.002 1.500 0.003 EMIN, DE, EMAX, Gauss-broadening(>de)<BR> 6 NUMBER OF DOS-CASES specified below<BR> 0 1 total atom, case=column in qtl-header, label<BR> 1 2 s <BR> 1 3 p1<BR> 1 4 p3 <BR> 1 5 d3<BR> 1 6 d5<BR><BR>
<BR>
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? <BR>
<BR>
<BR>
Thanks,<BR>
fislam <BR>
<BR>
<BR>
<BR>
> Subject: Re: [Wien] d5/2 and d3/2 states of tungsten<BR>> <BR>> The currently released version of qtl cannot do SO-splitting for <BR>> non-spinpolarized setup. It will work in the next version which I plan <BR>> to release in a couple of days.<BR>> <BR>> In the meantime you have to initialize your case in a spin-polarized <BR>> setup, then do runsp_c_lapw -p -so and x qtl -up -so -p<BR>> <BR>> <BR>> Md. Fhokrul Islam schrieb:<BR>> > Dear Wien2k users,<BR>> > <BR>> > I am trying to calculate the density of states of d5/2 and d3/2 <BR>> > states of tungsten using qtl package of wien2k following the <BR>> > instructions manual and have run<BR>> > <BR>> > run_lapw -p -i 200 -ec 0.00001 -cc 0.001 -so<BR>> > x qtl -p -so<BR>> > <BR>> > It generates case.inq file as follows<BR>> > <BR>> > -9.0 3.0 Emin Emax<BR>> > 1 number of atoms<BR>> > 1 -1 1 0 iatom,qsplit,symmetrize,locrot<BR>> > 3 0 1 2 nL, l-values<BR>> > <BR>> > <BR>> > but resulting case.qtl file gives only zeros (a part of it is shown <BR>> > below). I am not sure where I am going wrong. Any suggestions will be <BR>> > appreciated.<BR>> > <BR>> > Thanks,<BR>> > fislam<BR>> > <BR>> > <BR>> > LATTICE CONST.= 5.9814 5.9814 5.9814 FERMI ENERGY= 1.02990<BR>> > 102 < NMAT < 118 SPIN=1 NAT= 1 SO 0 KLmax 11<BR>> > JATOM 1 MULT= 1 ISPLIT=-1 <BR>> > 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),<BR>> > <BR>> > -0.95643 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 <BR>> > 0.00000 0.00000 0.00000 0.00000 0.00000<BR>> > -0.95643 2 1.00000<BR>> > -0.95645 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 <BR>> > 0.00000 0.00000 0.00000 0.00000 0.00000<BR>> > -0.95645 2 1.00000<BR>> > BAND: 23<BR>> > 0.33609 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 <BR>> > 0.00000 0.00000 0.00000 0.00000 0.00000<BR>> > 0.33609 2 1.00000<BR>> > 0.36760 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 <BR>> > 0.00000 0.00000 0.00000 0.00000 0.00000<BR>> > 0.36760 2 1.00000<BR>> > <BR>> > <BR>> > <BR>> > <BR>> > ------------------------------------------------------------------------<BR>> > Connect to the next generation of MSN Messenger Get it now! <BR>> > <http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=wlmailtagline><BR>> > <BR>> > <BR>> > ------------------------------------------------------------------------<BR>> > <BR>> > _______________________________________________<BR>> > Wien mailing list<BR>> > Wien@zeus.theochem.tuwien.ac.at<BR>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>> _______________________________________________<BR>> Wien mailing list<BR>> Wien@zeus.theochem.tuwien.ac.at<BR>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR><BR><br /><hr />Get news, entertainment and everything you care about at Live.com. <a href='http://www.live.com/getstarted.aspx ' target='_new'>Check it out!</a></body>
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