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 < [email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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