<div>Dear All, please could you help me with calculation of the difference electron density for TiN. This is end of the<br>exercise 1 from wien2k workshop tasks (Singapore 6-9 july). I use old<br>version of wien2k and I have not Xcrysden for visualization of structure.
<br><br>The content of *.in2 file is<br><br>TOT<br>0.350 17.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0<br>TETRA 0.000<br> 0 0 4 0 4 4 6 0 6 4<br> 0 0 4 0 4 4 6 0 6 4<br>12. GMAX<br>NOFILE
<br><br><br><br>Emin I have took from *.scf1 file as a bottom<br><br><br><br>LOCAL ORBITAL<br> E( 2)= 0.3500 E(BOTTOM)= 0.350 E(TOP)= -200.000<br> APW+lo<br><br><br>The content of *.inst file
<br><br><br>Ti<br>Ar 2<br>3, 2,2.0 P<br>3, 2,0.0 N<br>4,-1,1.0 N<br>4,-1,1.0 N<br>N<br>He 3<br>2,-1,1.0 N<br>2,-1,1.0 N<br>2, 1,1.0 N<br>2, 1,0.0 N<br>2,-2,2.0 N<br>2,-2,0.0 N<br>****<br>****<br><br>I have use x lstart [-sigma] and for (100) direction have chose *.in5 in
<br>following form<br><br>-1 -1 0 4<br>-1 3 0 4<br>3 -1 0 4<br>3 2 3<br>100 100<br>DIFF SUB<br>ANG VAL NODEBUG<br>ORTHO<br> </div>
<div>What is wrong?</div>
<div><br>But I can not to obtain the right "occupied Ti-d band" plot, in form as I can see in<br>exercise. My value of density charge is 5, but I see it must be 0.08 in<br>maximum.</div>
<div><br>How it is possible to modify *.in2 for obtain the density in a certain<br>E-interval? I have search in UG for case.in2 and have not found information about<br>such modification...<br><br>Which way I need use for plotting of charge density only of d-electrons?
<br><br>Other question concerns of band structure. Is it possible to leave only<br>interesting direction in BZ for example Gamma L and X, and cut other?<br> </div>
<div>Thank you for replay.</div>
<div><br>Regards,<br>Konstantin</div><br clear="all">