[Pw_forum] pwscf generates duplicate k-points

[Paolo Giannozzi]

On Thu, Dec 17, 2015 at 6:45 PM, Nicola Marzari <nicola.marzari at epfl.ch>
wrote:

All: we should put a note in the output that states this?
>

or print only half of the k-points in the LSDA case. This is actually what
is done for xml output. It may break some scripts that read the output,
though.

Paolo




On 17/12/2015 18:14, Cohen, Ronald 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
> 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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> >
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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>



-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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