Dear Gabin and Gerhard Thank you very much
I have used the cif2struct file Pablo ________________________________ De: Wien <[email protected]> en nombre de Fecher, Gerhard <[email protected]> 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 [[email protected]] im Auftrag von Gavin Abo [[email protected]] 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 _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html Messages by Thread - The Mail Archive<http://www.mail-archive.com/[email protected]/index.html> www.mail-archive.com Messages by Thread [Wien] No convergence during Volume Optimization Abderrahmane Reggad. Re: [Wien] No convergence during Volume Optimization pieper
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