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

[Ryky Nelson]

Hello Andrea,

that's what I was looking for. Thank you very much!

Ryky Nelson
Institut für Anorganische Chemi
RWTH Aachen University

On Fri, Apr 29, 2016 at 11:11 AM, Andrea Ferretti <
andrea.ferretti at unimore.it> wrote:

>
>
> 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
>
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