[Pw_forum] ev.x

[Eyvaz Isaev]

Dear Saman,

If you mean a fitting procedure with ev.x, for this
purpose you need only (Volume, Energy) pairs.
Just take the right cell from the list suggested by
ev.x.
I suggest Volume in a.u.^3 is preferable, and Energy
usually in Ry. If you like very much Ang^3, use it,
but then the bulk modulus has to be recalculated
(think about, how?).

Bests,
Eyvaz.

 
--- saman ghaderyan <ghaderyan at gmail.com> wrote:

> hi
> i want to use EV.X for hexagonal structure, how can
> i tidy my input file.
> thanx
>   saman ghaderyan
>   bu ali sina university
>   iran
> > _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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> 


-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and 
Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com

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