[Pw_forum] Body Centered Tetragonal

[vtmtrinh at caltech.edu]

Thanks a lot Gabriel and Paolo.

I generated the new structures consistent with primitive vectors used by
QE.  The information in the output from runiing pw.x looks right for
crystal axes and tau,...now.  The supercell also looks right. However, I
still have problem when I run the job. It took too long for  one scf step
(more than 2h), and the Total Energy is so huge (positve). I have to stop
a job after 2 scf steps (I don't relax the structure, since it is very
large structure).  Some other things are wrong here, and I need to find
out. I will try the Paolo's suggestion to see if I have the same problem.

T.

> vtmtrinh at caltech.edu wrote:
>
>> The Cartesian coordinates that I have are generated from a
>> different set of primitive vectors:
>
> you can supply your choice of primitive vectors to QE using
> ibrav=0 and the CELL_PARAMETERS card, as explained in the
> documentation.
>
> You could also modify flib/latgen.f90 so that it generates the
> primitive vectors you like, but I don't think it is a good idea
>
> P.
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
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