On Fri, May 27, 2016 at 11:12:30AM -0400, Wangwei Lan wrote:
> Dear WIEN2K user,
> 
> Can you tell me how to extract lattice parameter as a function of pressure?
> I didn't find it in case.eosfit as mentioned here
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04276.html

If you have the Energy versus volume data for your crystal you can euse
the gibbs2 free code to do all the analysis. You can learn about the
method in

MA Blanco, E francisco and V. Luaña, Comput. Phys. Commun. 158 (2004) 57--72
<http://dx.doi.org/10.1016/j.comphy.2003.12.001>

an improved version of the code was described in

A. Otero-de-la-Roza and V. Luaña, Comput. Phys. Commun. 182 (2011)
1708--1720; 2232--2248
doi:<10.1016/j.cpc.2011.04.016>
doi:<10.1016/j.cpc.2011.05.009>

The code is maintained and you can get the last version and a detailed
manual from

<https://github.com/aoterodelaroza>

Best regards,
             Víctor Luaña

--
     .  .    "El sabio siempre quiere aprender, el ignorante siempre
    / `' \   quiere enseñar" (-- refranero )
   /(o)(o)\  ~The wise always wants to learn, teach the ignorant always wants~
  /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
 /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
 |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
 |  |'`'`|  | ~Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude~
===(((==)))==================================+=========================
! Dr.Víctor Luaña, in silico chemist & prof. !
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain ! 
! e-mail:  <vic...@fluor.quimica.uniovi.es>  !
! phone: +34-985-103491  fax: +34-985-103125 !
+--------------------------------------------+
 GroupPage: <http://azufre.quimica.uniovi.es/>
 Articles:  <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es>
 git-hub:   <https://github.com/aoterodelaroza>
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to