<div dir="ltr"><div><div><div>Thank you Prof. Peter Blaha,<br><br></div>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 -------<br>
<br>SFIO s-o calc. M|| 0.00 0.00 1.00<br><br> LATTICE CONST.= 15.5698 15.5698 15.5698 FERMI ENERGY= 0.51631<br> 4868 < NMAT < 5000 SPIN=2 NAT= 9 SO 2 KLmax 19<br>
JATOM 1 MULT= 2 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz, <br> JATOM 2 MULT= 2 ISPLIT= 2 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz, <br> 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),<br>
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),<br> JATOM 5 MULT= 4 ISPLIT= 2 tot,s,p,px,py,pz,<br><br></div>As you can see JATOM 3 p- and d- levels are splitted due to spin-orbit coupling.<br>
<br></div>To plot d3/2(-3/2) character for JATOM 3 I edited case.insp file as<br><br><br><div><div><div><div><div>### Figure configuration<br> 5.0 3.0 # paper offset of plot<br>10.0 15.0 # xsize,ysize [cm]<br>
1.0 4 # major ticks, minor ticks<br> 1.0 1 # character height, font switch<br> 1.1 2 0 # line width, line switch, color switch<br>### Data configuration <br>
-1.0 1.0 2 # energy range, energy switch (1:Ry, 2:eV)<br>1 0.5226189944 # Fermi switch, Fermi-level (in Ry units)<br>1 999 # number of bands for heavier plotting 1,1<br>
<span style="color:rgb(255,0,0)">3 11 1.2 </span> # jatom, jtype, size of heavier plotting<br><br><br></div><div>After that I did x spaghetti -so -up to get fatbands.<br><br><br></div><div>Is not it the way to get fatbands? <br>
<br><br>Please tell me if I did mistake.<br><br><br></div><div>Thanks again.<br><br><br>Santu Baidya<br></div><div><br><br><br><br><br></div></div></div></div></div><br><br><br></div>