[Pw_forum] Error in User Guide - ibrav

Lex Kemper positronium at gmail.com
Thu Mar 19 20:18:03 CET 2009

Hi Andre,

I've used the bct unit vectors and believe the results to be okay. Could
you point out specifically what problem you found?


Lex Kemper
Department of Physics and QTP
University of Florida

Andre Saraiva wrote:
> Dear developers,
> I have noticed what I believe to be an error in the user guide for 
> PWSCF. In the section "Input Data Description", the basis vectors for 
> the Body Centered Tetragonal Bravais Lattice are strange. I believe the 
> correct expression for v1 would be
> v1 = (a/2)(-1,1,c/a).
> Using the expression given in the user guide leads to errors in the 
> crystal structure. The corrected expression seems to work just fine. I 
> don't know if I can change the user guide myself or if it is alowed only 
> for developers.
> Regards,
> André Saraiva
> PhD Student @  Koiller - Capaz Group
> Universidade Federal do Rio de Janeiro
> Instituto de Física
> +55 21 25627343
> also at if.ufrj.br
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