[Pw_forum] G-vector lists associated with plane-waves listed in the wfc file

[Andrea Ferretti]

Dear Ryky,

G vectors are stored in the $prefix.save directory when the wf_collect
flag (CONTROL namelist of pw.x) is set to .TRUE.

at the end of the calculation you'll find
$prefix.save/gvectors.dat
$prefix.save/K00001/gkvectors.dat
   and similarly for each k point.

$prefix.save/gvectors.dat contains the G vector components for all vectors 
used to represent the density.

for each kpt, $prefix.save/K00001/gkvectors.dat contains the G 
vectors used to represent the corresponding wfcs (all the G vectors in 
the k+G cutoff sphere)

these are stored both as a map wrt the density G vectors (INDEX tag) as 
well as 3D integer components in crystal (reciprocal) units (GRID tag)

Note that all gvectors.dat and gkvectors.dat files are binary.
In order to inspect them it is convenient to convert them to xml
by doing

~espresso/bin/iotk convert gvectors.dat gvectors.xml

hopt this helps
Andrea

> 
> I was wondering if Quantum Espresso outputs G-vectors which are associated with the plane-waves stored in the wfc file. Could
> someone tell me where to look at this G-vectors list?
> 
> Thank you!
> 
> Ryky Nelson
> Institut für Anorganische Chemi
> RWTH Aachen University
> 
>

-- 
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it