[Pw_forum] "Wrong atomic coordinates" message

[Eyvaz Isaev]

Hi Sergey, 

It seems something wrong in your input file. Could you
please post your input file?
I can suggest that you specify only ireeducible atomic
positions while all atomic positions have to be
listed.

Bests,
Eyvaz.

--- Sergey Levchenko <levuser at gmail.com> wrote:

> Hi!
> 
> I've encountered a peculiar problem. I want to run
> PWSCF 3.2 for the
> following atomic system:
> 
> Li 0.5 0.5 0.5
> H 0.5 0.0 0.0
> 
> lattice vectors (fcc):
> 
> 0.0 0.5 0.5
> 0.5 0.0 0.5
> 0.5 0.5 0.0
> 
> alat=7.555754 bohr
> 
> I specify ibrav = 0, and nosym true. But the program
> crashes right at the
> beginning with the message:
> 
> from setup : error #              1
> Wrong atomic coordinates
> 
> I get the same message with ibrav=2.
> 
> What could be the problem?
> 
> Thank you.
> 
> Sincerely,
> 
> Sergey Levchenko,
> University of Pennsylvania.
> > _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


-------------------------------------------------------------------
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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