[Wien] Regarding supercell

Riyajul Islam riyajul80 at gmail.com
Tue Jun 5 14:57:45 CEST 2018


Dear Wien2k user
I am running wien version 17.1 with operating system Centos7. I am
following your blog http://wien2k-algerien1970.blogspot.com/. I am facing
an issue regarding the supercell program. I have followed your instructions
for doping K-doping of NaCl structure
<http://wien2k-algerien1970.blogspot.com/2017/11/k-doping-of-nacl-structure.html>.
After making a supercell and dope Na with K when I run init_lapw, it
changes the structure file w.r.t. the spacegroup. So should I run x
spacegroup or not?


Thanking you
Riyajul Islam
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