[Pw_forum] how to print G+k vectors file in ASCII format

xirainbow nkxirainbow at gmail.com
Tue Feb 9 16:28:46 CET 2010


Dear Andrea:
I have grepped qexml_in in WanT sources.
And it is found in "qexml_v3.1.1.f90", "qexml_v3.1.f90" and "qexml.f90"
under "\want-2.1.1\libs"
I also notice that the "qexml.f90" code is written by you.
As I did not use WanT, I do not know how to find examples to use "
~espresso/PP/qexml.f90".
Would you mind giving me more information?

On Tue, Feb 9, 2010 at 7:27 PM, Andrea Ferretti <ferretti at mit.edu> wrote:

> Instead, I think the easiest way to go is to use the qexml library
> (distributed with QE in ~espresso/PP/qexml.f90) which is exactly meant to
> provide tools to read (and in principles also write) QE datafiles...
>
> The library must be initialized specifying the output directory, prefix,
> and few other informations, and then it directly provides routines to read
> all the piece of data you need.
> Some examples about how to use it are given in the WanT code
> (www.wannier-transport.org); just grep qexml_ in the sources.
>
> hope it helps
> Andrea
> --
>

____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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