Thank you Prof. Peter Blaha, Yes it is true that from normal qtl file I can't get p- or d-character of an atom. But my system is spin polarized. So my case.qtl file means case.qtlup file which looks like -------
SFIO s-o calc. M|| 0.00 0.00 1.00 LATTICE CONST.= 15.5698 15.5698 15.5698 FERMI ENERGY= 0.51631 4868 < NMAT < 5000 SPIN=2 NAT= 9 SO 2 KLmax 19 JATOM 1 MULT= 2 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz, JATOM 2 MULT= 2 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz, JATOM 3 MULT= 2 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), JATOM 4 MULT= 2 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,A2,x(T1),y(T1),z(T1),ksi(T2),eta(T2),zeta(T2), JATOM 5 MULT= 4 ISPLIT= 2 tot,s,p,px,py,pz, As you can see JATOM 3 p- and d- levels are splitted due to spin-orbit coupling. To plot d3/2(-3/2) character for JATOM 3 I edited case.insp file as ### Figure configuration 5.0 3.0 # paper offset of plot 10.0 15.0 # xsize,ysize [cm] 1.0 4 # major ticks, minor ticks 1.0 1 # character height, font switch 1.1 2 0 # line width, line switch, color switch ### Data configuration -1.0 1.0 2 # energy range, energy switch (1:Ry, 2:eV) 1 0.5226189944 # Fermi switch, Fermi-level (in Ry units) 1 999 # number of bands for heavier plotting 1,1 3 11 1.2 # jatom, jtype, size of heavier plotting After that I did x spaghetti -so -up to get fatbands. Is not it the way to get fatbands? Please tell me if I did mistake. Thanks again. Santu Baidya
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html