[Pw_forum] Crystal coordinates output
Stefano Baroni
baroni at sissa.it
Tue Nov 13 19:29:00 CET 2007
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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---
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
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