[Pw_forum] exctracting data from evc.dat
ferretti at mit.edu
Sat Jun 25 14:09:20 CEST 2011
once you've managed to get the files evc.dat, I think the easiest way to read
them (together with more or less all the data produced and dumped by QE) is to
use the QEXML library.
This lib (you can find in PP/qexml.f90 ) is meant to be used also by third
party codes and can be compiled easily also out of QE and in connection with
Note you need to link the iotk lib, but that is compiled by espresso
(have a look at make.sys to see how to link it)
you may want to have a look at the routines:
qexml_init, qexml_openfile, qexml_closefile
(feel free to have alook inside the library)
The idea is that these routines are written to first read the dimensions of the
data you need, then you can allocate the needed workspace, and then you can
call the routine again to get the massive data...
For some examples about how to use them, you can have a look at
or inside the sources of WanT (downloadable at qe-forge), just grep "qexml_" in
hope it helps
> I'm trying to read the values of the kohn-sham wavefunction even for points
> different from the gamma one (otherwise I used pp.x) . I managed to obtain a
> file "evc.dat" that should contain the information, but it is unformatted and
> don't know it's structure (in that case I could use a read statement from
> fortran). How can I extract and understand my data?
> Sorry for the questions of a beginner, but I got stuck.
> Marcolongo Aris
> Scuola Internazionale Superiore di Studi Avanzati, Trieste
> Pw_forum mailing list
> Pw_forum at pwscf.org
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