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Re: [abinit-forum] Problem with automatic generation of k-points

From: matthieu verstraete <matthieu.jean.verstraete@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Problem with automatic generation of k-points
Date: Sat, 18 Jul 2009 09:05:59 +0200
Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=mime-version:in-reply-to:references:date:message-id:subject:from:to :content-type:content-transfer-encoding; b=lzJTJx8su7gQopz+eUpqP1FV+lN6i6lknpSSpWSQRIyQ8ShKDKkFzE0c6Twahu9RGt kd9eegVP4irjE4n/9/ONneQss3+m11pJv8/61sfyBeLUn1ZrSrKmcLdUuTEpxTcYjdV5 quArOxdvs8Uin06gRKLICS4c4G7jkP3SodXJ0=

what space groups are detected? You are probably seeing a difference
in symmetry due to small "errors" in the acell or xred. This would
mean 5.8.3 is more difficult for symmetry recognition, which it
normally shouldn't be. Try checking all the xred for last-digit errors
(eg 0.205 symmetric of 0.8 instead of 0.795)

Matthieu

On Thu, Jul 16, 2009 at 5:02 PM, <xenophon.krokidis@scienomics.com> wrote:
> I am working both with ABINIT 5.6.4 and ABINIT 5.8.3. For the structure
> given
> below (see input file) the two versions of ABINIT give different k-points
> when
> the automatic generation of the best k-point grid is selected. ABINIT 5.4.6
> gives 6 and ABINIT 5.8.3 gives 14. Several OS have been tried
> (Windows/Vista,
> Linux RH, OpenSuse, Fedora and 32bit vs 64bit).
>
> Any ideas, explanations are more than welcome !
>
> # test
> acell 5.0557 6.9684 6.1975 Angstr
> angdeg 90.1725 89.9883 55.884
> chkprim 0
> ecut 500 eV
> ionmov 2
> ntime 200
> tolmxf 0.0005
> nkpt 0
> kptopt 1
> nstep 50
> ixc 11
> nband 40
> nsppol 1
> natom 20
> nsym 1
> symrel 1 0 0 0 1 0 0 0 1
> ntypat 4
> occopt 1
> ecutsm 1.0
> strtarget 0 0 0 0 0 0
> dilatmx 1.1
> optcell 2
> prtden 1
> toldff 0.0000001
> typat 1 2 2 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4
> xred 0.514506 0.517578 0.337544
> 0.354529 0.65856 0.149121
> 0.543363 0.523401 0.948735
> 0.429453 0.418779 0.837167
> 0.589942 0.278259 0.647364
> 0.401054 0.412616 0.448164
> 0.321035 0.887354 0.165817
> 0.625195 0.0490203 0.661742
> 0.792921 0.505765 0.898215
> 0.152579 0.428644 0.397331
> 0.722061 0.497055 0.381453
> 0.220395 0.441001 0.880055
> 0.819528 0.25585 0.644386
> 0.554285 0.85897 0.171695
> 0.192376 0.999226 0.0304452
> 0.191765 0.978743 0.310754
> 0.753587 0.958288 0.80614
> 0.392761 0.076104 0.666813
> 0.756119 0.937023 0.526133
> 0.124522 0.681636 0.145734
> znucl 7 6 8 1
>

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72, Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain Fax : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500

[abinit-forum] Problem with automatic generation of k-points, xenophon.krokidis, 07/16/2009
- Re: [abinit-forum] Problem with automatic generation of k-points, matthieu verstraete, 07/18/2009
  - Re: [abinit-forum] Problem with automatic generation of k-points, Xenophon Krokidis, 07/18/2009
    - Re: [abinit-forum] Problem with automatic generation of k-points, Xavier Gonze, 07/18/2009
      - Re: [abinit-forum] Problem with automatic generation of k-points, Xenophon Krokidis, 07/18/2009