[Pw_forum] automatic k-point list

[Ryky Nelson]

Hi Paolo,

thank you for the information, I've confused nosym_evc with nosym. I have a
further question though; if I set both nosym_evc = .TRUE. and nosym =
.TRUE. which variable will actually be considered by pw.x? In other words
which variable of these two does have higher precedence?

Best,

Ryky Nelson
Institut für Anorganische Chemie
RWTH Aachen University

On Sat, Jul 2, 2016 at 8:57 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> Hi, the exact behavior of k-point generation should be described in
> the input documentation of "nosym", "nosym_evc", "noinv" variables
>
> Paolo
>
> On Fri, Jul 1, 2016 at 4:44 PM, Ryky Nelson <nelson.ryky at gmail.com> wrote:
> > Hello QE users,
> >
> > I'm trying to understand how the automatic k-points setup is constructed
> in
> > my carbon-nanotube calculation. I use the scf.in setup as I put below.
> The
> > point I want to ask is the number of k-points used in the calculation.
> Since
> > I used nosym_evc = .TRUE., noinv = .TRUE., I was expecting that pw.x
> would
> > automatically generate 9 k-points, but instead I have got 25 k-points
> listed
> > in data-file.xml. Could anyone tell me why it generates k-points more
> than
> > the ones I setup?
> >
> > Thank you!
> >
> >  &control
> >     calculation = 'scf', restart_mode='from_scratch', prefix='cnt',
> > pseudo_dir = '/.', outdir='./'
> >      wf_collect = .true.
> >  /
> >  &system
> >     ibrav = 1, celldm(1) = 15.0, nat = 32, ntyp = 1, ecutwfc = 40,
> >     nbnd = 68, occupations = 'smearing', degauss = 0.03, smearing =
> 'cold'
> >     nosym_evc = .TRUE., noinv = .TRUE.
> >  /
> >  &electrons
> >     mixing_beta = 0.7, conv_thr =  1.0d-8, electron_maxstep = 200
> >  /
> > ATOMIC_SPECIES
> >  C 12.011 C.pbesol-n-kjpaw_psl.0.1.UPF
> > ATOMIC_POSITIONS {crystal}
> > C 0.6484 0.3516 0
> > C 0.7099 0.5 0
> > C 0.5 0.2901 0
> > C 0.3516 0.3516 0
> > C 0.5 0.7099 0
> > C 0.6484 0.6484 0
> > C 0.2901 0.5 0
> > C 0.3516 0.6484 0
> > C 0.5 0.7099 0.3328
> > C 0.6484 0.6484 0.3328
> > C 0.7099 0.5 0.3328
> > C 0.6484 0.3516 0.3328
> > C 0.3516 0.6484 0.3328
> > C 0.5 0.2901 0.3328
> > C 0.3516 0.3516 0.3328
> > C 0.2901 0.5 0.3328
> > C 0.3061 0.5803 0.5
> > C 0.5803 0.6939 0.5
> > C 0.4197 0.6939 0.5
> > C 0.3061 0.4197 0.5
> > C 0.6939 0.4197 0.5
> > C 0.5803 0.3061 0.5
> > C 0.6939 0.5803 0.5
> > C 0.4197 0.3061 0.5
> > C 0.3061 0.5803 0.8328
> > C 0.4197 0.3061 0.8328
> > C 0.5803 0.3061 0.8328
> > C 0.5803 0.6939 0.8328
> > C 0.4197 0.6939 0.8328
> > C 0.6939 0.5803 0.8328
> > C 0.6939 0.4197 0.8328
> > C 0.3061 0.4197 0.8328
> > K_POINTS {automatic}
> >  1 1 9 0 0 0
> >
> > Ryky Nelson
> > Institut für Anorganische Chemie
> > RWTH Aachen University
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> 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
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160702/4d235b8f/attachment.html>