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