[Wien] struct file

[Gavin Abo]

There is makestruct (refer to section "5.1.2 Create the master input 
file case.struct (makestruct lapw)" in the WIEN2k 14.2 usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]) 
and structeditor (refer to section "9.26 structeditor" in the usersguide).

There are probably many cif programs out there.  For example, Bilbao 
Crystallographic Server has STRCONVERT [ 
http://www.cryst.ehu.es/cryst/strconvert.html ].  You could likely 
create a cif file with such a program, then use cif2struct (refer to 
section "9.18 cif2struct" in the usersguide).

On 12/6/2016 6:27 PM, delamora wrote:
> Dear WIEN2k community,
> I have the atomic positions of the atoms in a large cell, how can I 
> make the struct file, is there a program other than "Struct Gen"
>
> Cheers
>
>
>       Pablo de la Mora
>
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