[Pw_forum] automatic k-point list

[Paolo Giannozzi]

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
>
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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