[Pw_forum] Quick question on coordinates

Miguel Marti­nez miguel.martinez at ehu.es
Wed Feb 27 17:21:30 CET 2008

Dear Paolo,

First of all thanks for your helpful answer. In any case, if 
flib/latgen.f90 says:

else if (ibrav == 12) then

Then the documentation seems to have sin(gamma) and cos(gamma) mixed for 
ibrav=12. Nothing harmful, though.

Paolo Giannozzi escribió:
> The case ibrav=13 has been corrected more than once by the way.
> If you have evidence that there is something wrong above, please
> explain what exactly and why

Truth to be said, the only evidence I have is my lack of skill in putting 
the coordinates of a C2/C crystal in ibrav=13, when the full positions work 
OK in ibrav 12. I must be doing something very very silly.

By the way, I'm sure there is a reason why the special axis in quantum 
espresso is c while the tables love to use axis b. Even if the answer is 
like, "if crystallographers don't put 2\pi everywere, we don't like their 
basis sets".

Miguel Martínez Canales
    Dto. Física de la Materia Condensada
    Facultad de Ciencia y Tecnología
    Apdo. 644
    48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5326

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