[Pw_forum] pwscf generates duplicate k-points

[Axel Kohlmeyer]

On Thu, Dec 17, 2015 at 12:14 PM, Cohen, Ronald
<rcohen at carnegiescience.edu> wrote:
> The attached input gives duplicate k-points:
> with
> K_POINTS automatic
> 2 2 2 0 0 0
>
> number of k points=    12  gaussian smearing, width (Ry)=  0.0020
>                        cart. coord. in units 2pi/alat
>         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.1250000
>         k(    2) = (   0.0000000   0.0000000  -0.4859086), wk =   0.1250000
>         k(    3) = (   0.0000000  -0.5000000   0.0000000), wk =   0.2500000
>         k(    4) = (   0.0000000  -0.5000000  -0.4859086), wk =   0.2500000
>         k(    5) = (  -0.5000000  -0.5000000   0.0000000), wk =   0.1250000
>         k(    6) = (  -0.5000000  -0.5000000  -0.4859086), wk =   0.1250000
>         k(    7) = (   0.0000000   0.0000000   0.0000000), wk =   0.1250000
>         k(    8) = (   0.0000000   0.0000000  -0.4859086), wk =   0.1250000
>         k(    9) = (   0.0000000  -0.5000000   0.0000000), wk =   0.2500000
>         k(   10) = (   0.0000000  -0.5000000  -0.4859086), wk =   0.2500000
>         k(   11) = (  -0.5000000  -0.5000000   0.0000000), wk =   0.1250000
>         k(   12) = (  -0.5000000  -0.5000000  -0.4859086), wk =   0.1250000
> with
> K_POINTS automatic
> 2 2 2 1 1 1
>
>   number of k points=     2  gaussian smearing, width (Ry)=  0.0020
>                        cart. coord. in units 2pi/alat
>         k(    1) = (   0.2500000   0.2500000   0.2429543), wk =   1.0000000
>         k(    2) = (   0.2500000   0.2500000   0.2429543), wk =   1.0000000
>
>                        cryst. coord.
>         k(    1) = (   0.2500000   0.2500000   0.2500000), wk =   1.0000000
>         k(    2) = (   0.2500000   0.2500000   0.2500000), wk =   1.00000
>
> This is very sick! Hard to believe for something so simple. This

why sick? one each for spin up and for spin down.

> happens on two different machines and builds and versions. Is there a
> fix? Thank you!
>
>
> Ronald Cohen
>
>
>
> ---
> Ronald Cohen
> Geophysical Laboratory
> Carnegie Institution
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> rcohen at carnegiescience.edu
> office: 202-478-8937
> skype: ronaldcohen
> https://twitter.com/recohen3
> https://www.linkedin.com/profile/view?id=163327727
>
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.