[Pw_forum] Error in User Guide - ibrav

[also at if.ufrj.br]

Hi, Lex,

When I specify the atomic positions in terms of the crystal basis vectors
I get the wrong distribution of atoms (as seen e.g. in xcrysden). But if I
consider the basis vectors to be those I have pointed out the
configuration is OK.

Have you noticed something in this line?

Thanks,

 André Saraiva
 PhD Student @  Koiller - Capaz Group
 Universidade Federal do Rio de Janeiro
 Instituto de Física
 +55 21 25627343
 also at if.ufrj.br

> 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?
>
> Thanks,
>
> 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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>
>