[Wien] Structure relaxation for WO3 with atomic insertion

[Israel Omar Perez Lopez]

 I just want to study the effect of Li insertion in the optical properties of WO3. But first I have to obtain the atomic positions and lattice parameters after Li insertion in those three structures.

So, in particular, I would like to know the steps I have to follow to obtain this information. Do I have to do force minimization and volume optimization, simultaneously? Or should I do minimization first and then volume optmization after? or viceversa? And how do I do this?

I would appreciate any information on how to proceed.

Best Regards

Dr. Israel Pérez

Institute of Engineering and Technology
Department of Physics and Mathematics,
Universidad Autónoma de Ciudad Juárez
Av. del Charro 450 Nte., Col. Partido Romero,
Ciudad Juárez, Juarez Chihuahua. Mexico C. P. 32310
Tel: +52 (656) 688 4887

National Council of Science and Technology
Insurgentes Sur No. 1582,
Col. Crédito Constructor,  C.P. 03940
Del. Benito Juárez, México D. F.
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <laurence.marks at gmail.com>
Sent: Sunday, June 14, 2020 3:35 PM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Structure relaxation for WO3 with atomic insertion

To repeat, in cubic all your atoms are at high symmetry sites so internal relaxation is not possible. User error, the program is telling you. Please think it through.

N.B., to compare at the end you will need to convert everything to the smallest RMTs.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
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