<div dir="rtl"><div style="text-align:left" dir="ltr">Dear Wien2k users</div><div style="text-align:left" dir="ltr">I'm trying to find the DOS of the 5f orbitals for cubic set (whole 7 of them: 5fy^3, 5fz^3, 5fx^3, 5fx(z^2-y^2), 5fy(z^2-x^2), 5fz(x^2-y^2), 5fxyz).</div>
<div style="text-align:left" dir="ltr">Attached the struc file (UAl3_new4.struc).</div><div style="text-align:left" dir="ltr">The "QTL" calculates special partial charge, and through it a proper input file (*.int).</div>
<div style="text-align:left" dir="ltr">I couldn't find how to do it using qtl. Both Wien2k manual and other users didn't help.</div><div style="text-align:left" dir="ltr">I used different QSPLIT, which didn't help. </div>
<div style="text-align:left" dir="ltr"><div dir="ltr"><div dir="ltr">qsplit=-2</div><div dir="ltr">ATOM U: 1 tot,s,p,d,d-eg,d-t2g,f,A2,T1,T2, </div>
<div dir="ltr">ATOM Al: 2 tot,s,p,pxy,pz, </div><div dir="ltr"><br></div><div dir="ltr">qsplit=-1</div><div dir="ltr">ATOM U: 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),f,f5/2(-5/2),,,,,f5/2(5/2),f7/2(-7/2),,,,,,,f7/2(7/2), </div>
<div dir="ltr">ATOM Al: 2 tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),</div><div dir="ltr"><br></div><div dir="ltr">qsplit=0</div><div dir="ltr">ATOM U: 1 tot,s,p,p1/2,p3/2,d,d3/2,d5/2,f,f5/2,f7/2, </div>
<div dir="ltr">ATOM Al: 2 tot,s,p,p1/2,p3/2</div><div dir="ltr"><br></div><div dir="ltr">qsplit=1</div><div dir="ltr">ATOM U: 1 tot,s,p,(1;-1),(1;0),(1;1),d,(2;-2),(2;-1),(2;0),(2;1),(2;2),f,(3;-3),(3;-2),(3;-1),(3;0),(3;1),(3;2),(3;3), </div>
<div dir="ltr">ATOM Al: 2 tot,s,p,(1;-1),(1;0),(1;1),</div><div dir="ltr"><br></div><div dir="ltr">qsplit=2</div><div dir="ltr">ATOM U: 1 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), </div>
<div dir="ltr">ATOM Al: 2 tot,s,p,px,py,pz, </div><div dir="ltr"><br></div><div dir="ltr">qsplit=3</div><div dir="ltr">ATOM U: 1 tot,s,p,pxy,pz,d,dz2,d(x2-y2),d(yz+xz),dxy,f,A2,[x(T1)+y(T1)],z(T1),[ksi(T2)+eta(T2)],zeta(T2), </div>
<div dir="ltr">ATOM Al: 2 tot,s,p,pxy,pz,</div><div dir="ltr"><br></div><div dir="ltr">qsplit=4</div><div dir="ltr">ATOM U: 1 tot,s,p,pxy,pz,d,dz2,d[(x2-y2)+xy],d[yz+xz],f,A2+zeta(T2),x(T1)+ksi(T2),y(T1)+eta(T2),z(T1), </div>
<div dir="ltr">ATOM Al: 2 tot,s,p,pxy,pz,</div><div dir="ltr"><br></div><div dir="ltr">qsplit=5</div><div dir="ltr">ATOM U: 1 tot,s,p,d,d-eg,d-t2g,f,A2,T1,T2, </div>
<div dir="ltr">ATOM Al: 2 tot,s,p,</div><div dir="ltr"><br></div><div dir="ltr">qsplit=88</div><div dir="ltr">ATOM U: 1 tot,s,p,d,f,xdos(i,i),i=1,lxdos2) </div>
<div dir="ltr">ATOM Al: 2 tot,s,p,d,f,xdos(i,i),i=1,lxdos2)</div><div dir="ltr"><br></div><div dir="ltr">qsplit=99</div><div dir="ltr">ATOM U: 1 tot,s,p,d,f,xdos(i,j),j=1,i),i=1,lxdos2) </div>
<div dir="ltr">ATOM Al: 2 tot,s,p,d,f,xdos(i,j),j=1,i),i=1,lxdos2)</div><br class="Apple-interchange-newline"></div></div><div style="text-align:left" dir="ltr">Please help, Victor</div><div style="text-align:left" dir="ltr">
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