[Wien] struct file

[delamora]

Dear Gabin and Gerhard

Thank you very much

I have used the cif2struct file


Pablo


________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fecher at uni-mainz.de>
Enviado: miércoles, 7 de diciembre de 2016 12:03 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] struct file

There are two other programms to mention
Kalvados comes free and handles a lot of file formats including Wien2k, it is able to remove or check the symmetry and to create supercells
Crystalmaker comes for little money and also knows Wien2k

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo [gsabo at crimson.ua.edu]
Gesendet: Mittwoch, 7. Dezember 2016 03:06
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] struct file

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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