[QE-users] gvectors.dat gone in QE 6.0 and beyond, how to extract it?

[Neven Golenić]

Thank you a lot for your help :)!

Kind Regards,
Nevensky

From: Paolo Giannozzi <p.giannozzi at gmail.com> <p.giannozzi at gmail.com>
Reply: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
<users at lists.quantum-espresso.org>
Date: 6 October 2020 at 22:35:39
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
<users at lists.quantum-espresso.org>
Subject:  Re: [QE-users] gvectors.dat gone in QE 6.0 and beyond, how to
extract it?

G-vectors are written to (but not read from) file "charge-density.dat"
(default) or "charge-density.hdf5" (if HDF5 is enabled), together with the
charge density. Note that it's not G-vectors that are written but Miller
indices: G=i*b1+j*b2+k*b3, with b1,b2,b3 primitive reciprocal lattice
vectors. See PW/src/io_rho_xml.f90 and routines read_rhog, write_rhog in
Modules/io_base.f90

Paolo

On Tue, Oct 6, 2020 at 3:32 PM Neven Golenić <nevensky at hdd.hr> wrote:

> Since the new format in QE, I am unable to find out where G vectors are
> written, they used to be in the gvectors.dat file, however I cant find them
> anywhere now. How can they be read in the new format?
>
> Help would be greatly appreciated.
>
> Kind Regards,
> Nevensky,
>
> —
> Lijepi pozdrav,
> Neven Golenić
> _______________________________________________
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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