[Pw_forum] evc

[aritz leonardo]

Hi all,

I have a question regarding wavefunctions and particularly the order in 
which they are written to the disk once the calculation is finished. So 
I'd be grateful for anykind of help:

if "wf_collect" is set to true, each "K" folder contains the files 
*evc.dat* and *gkvectors.dat*. I have converted them to xml readable 
format and the question is the following:
If for instance we pick element number 4 of the evc file of point K, 
this would correspond to the G-vector from the general list 
(gvectors.dat) which is pointed by the 4th number in gkvectors.dat? In 
other words, evc is written in an ordered way set by gkvectors.dat?


I ask this because I have written all the evc files directly to disk 
using iotk libraries and the order is clearly different from the ones 
written by espresso. I found out how to reorder them using the igk 
pointer,  but I'd really like to see how and where does espresso do the 
shuffling.

Thanks in advance
aritz

-- 

============================================================
Aritz Leonardo Liceranzu
Department of Applied Physics II,
Faculty of Science and Technology,
University of the Basque Country (UPV/EHU)
Bº Sarriena s/n, 48940 Leioa, Spain

http://fisica.ehu.es/~aritz        Fax: +34-946013500
Mail:aritz.leonardo at ehu.es        Phone: +34-946015338
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