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:[email protected] Phone: +34-946015338 ============================================================
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