[Wien] band structure of supercell

mitra narimani m.narimani84 at gmail.com
Wed Nov 25 19:39:41 CET 2015


Hi dear Belaha
 I carried out anything that you and your coworkers said but I didnt reach
to any conclusion aboat my problem, I work with wien2k version 13.1.  Is
maybe this problem from this version of wien2k? I used number 2 for line
switch, the problem of my band structure is that in line
0 1 0.2 # jatom, jtype, size of heavier plotting
when I changed the jatom (0 to 1,2,3,4,...) or jtype (1 to 2,3,4,...) or
size of heavior plotting (0.2 to 2,3,4,5,...), my band structure doesnt
have any change and remain same as defult and s, p, d, f characters not be
shown, however I run x lapw2 -p -c -so -band -qtl.My case has 96 atoms with
impurity doped it by 3%. my k-point is 350, RmtKmax=8.5 and Gmax=12.5.
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