[Pw_forum] atomic coordinates from angstrom to crystal format

Eyvaz Isaev eyvaz_isaev at yahoo.com
Fri May 25 06:57:23 CEST 2007

Der Li

--- li niu <niuli1978 at yahoo.com.cn> wrote:

> Dear stefano,
> Thanks for your help.
> I obtained the atomic coordinates in angstrom format
> using the CPMD method. How to change the atomic
> coordinates to crystal format?

I do not think you need to convert these to crystal
format (of course, it is a useful teaching problem),
but you can just specify "angstrom" instead of
"crystal" in ATOMIC_POSITIONS.


>   Bests!
>   Niu Li
> Harbin Institute of Technology
> China
> ---------------------------------
> ÇÀ×¢ÑÅ»¢Ãâ·ÑÓÊÏä3.5GÈÝÁ¿£¬20M¸½¼þ£¡ 

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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