[Pw_forum] about the atomic positions

[Stefano Baroni]

 From the "Doc/INPUT_PW" file which comes with the PWscf/espresso  
distribution:

> ----------------------------------------------------------------------- 
> --------
> ATOMIC_POSITIONS { alat | bohr | crystal | angstrom }
>    alat    : atomic positions are in units of alat (default)
>    bohr    : atomic positions are in a.u.
>    crystal : atomic positions are in crystal coordinates (see below)
>    angstrom: atomic positions are in A

Hope this clarifies the issue
SB


On Dec 18, 2004, at 10:10 AM, xywu wrote:

> Dear pwscf users,
>
>  What's the difference between of the Atomic position used in PWSCF:  
> alat, bohr, crystal and angstrom.   Please give me some advice.
>
>  the error occurs:
>  wrong index in ATOMIC_POSITIONS.
>
> Thank you in advance!
>
> -- 
> ------------------------------------------------------------
> Best regards
>
> X.Y.Wu
> Institute of Metal Research (IMR)
> the Chinese Academy of Science (CAS)
>
> E_mail:xywu at imr.ac.cn
>
>
>
>
>
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
---
Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528  
(fax)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
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