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 > > > > > > > > > > > > > > > > ------------------------------------------------------------------------ > > > 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 > > > ------------------------------------------------------------------------ > Get news, entertainment and everything you care about at Live.com. Check > it out! <http://www.live.com/getstarted.aspx > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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/ --------------------------------------------------------------------------