[Pw_forum] Crystal coordinates output

[Stefano Baroni]

Dear Mr. Unknown,

Just a guess: I think that the code outputs atomic positions in  
cartesian coordinates. If you choose to input them as "crystal" (i.e.  
as linear combinations of the lattice basis vectors), I would not be  
surprised if the output would differ from the input. To make sure,  
just post the input and the relevant lines of the output files.

Also, please do not forget to sign your posts to this forum.

Thanks - Stefano Baroni


On Nov 13, 2007, at 6:15 PM, Ary Junior wrote:

> Hi! I'm having a problem with PWSCF v.3.2.2... when I run a  
> calculation with a hexagonal structure without optimization, the  
> crystall coordinates in output file aren't the same as the input  
> file... when I open both on XCrysden I check this...  I've found  
> the thread http://www.democritos.it/pipermail/pw_forum/2003- 
> November/000705.html , but this can't solve my problem.... My  
> output_tau.f90 source file has been fixed...
>
> Thanks very much!!!
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> Pw_forum at pwscf.org
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

Please, if possible, don't  send me MS Word or PowerPoint attachments
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