[Pw_forum] about the atomic positions

[Tone Kokalj]

On Sat, Dec 18, 2004 at 05:10:49PM +0800, 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.

In addition to the message of Stefano:

The error "wrong index in ATOMIC_POSITIONS" means that the label for
the atom somewhere in ATOMIC_POSITIONS is not the one among labels
defined in ATOMIC_SPECIES (see file Modules/read_cards.f90).

Pay attention: the labels are case sensitive: Pt != PT.

Best regards, Tone

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| Anton Kokalj                                 Email: Tone.Kokalj at ijs.si |
| Department of Physical and Organic Chemistry Phone: x 386 1 477 3523   |
| Jozef Stefan Institute                         Fax: x 386 1 477 3811   |
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| SLOVENIA                                                               |
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