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Re: [abinit-forum] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals

From: matthieu verstraete <matthieu.jean.verstraete@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals
Date: Mon, 13 Jul 2009 10:20:19 +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=AGAHKMqdERaE8nHpIPwLdSLcmZFD9T0AAm804qaB6iYinRp/1FIVb6AnPBhNacJl8J BJbXcQyWktqV3zbykzf5XOx5HpWnhktMKq+zwCG+eGFFYPBITma1KiKyRVq7XhZ8Lwts SdeA0mxgT/Tiz4aMI4WfyYOWcA+CB65gKkH44=

we need the log and the actual bug to see what is happening (platform,
compiler... http://wwwold.abinit.org/community/?text=netiquette). You
might also check that the libxc is properly built in
plugins/libxc/libx-version-...

Matthieu

On Mon, Jul 13, 2009 at 9:46 AM, <xenophon.krokidis@scienomics.com> wrote:
> ABINIT reports a bug when I am trying functionals with an ixc number larger
> than 26 or the ETSF ones from ETSF Lib XC. Below I am giving the input file
> I
> am using.
>
> # Betasheet
> acell 5.0557 6.9684 6.1975 Angstr
> angdeg 90.1725 89.9883 55.884
> chkprim 0
> ecut 15 Hartre
> pawecutdg 40 Hartree
> ionmov 2
> ntime 200
> tolmxf 0.0005
> nkpt 0
> kptopt 1
> ngkpt 2 2 2
> nstep 50
> ixc 27
> nband 32
> nsppol 1
> natom 20
> nsym 1
> symrel 1 0 0 0 1 0 0 0 1
> ntypat 4
> occopt 1
> ecutsm 0.5
> strtarget 0 0 0 0 0 0
> dilatmx 1.1
> optcell 2
> prtden 1
> toldff 0.00001
> typat 1 2 2 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4
> xred 0.632289 0.65419 0.341555
> 0.472312 0.795172 0.153132
> 0.661146 0.660013 0.952746
> 0.547237 0.555391 0.841178
> 0.707726 0.414871 0.651376
> 0.518838 0.549228 0.452175
> 0.438818 0.0239659 0.169828
> 0.742978 0.185632 0.665753
> 0.910704 0.642376 0.902226
> 0.270363 0.565256 0.401342
> 0.839845 0.633666 0.385464
> 0.338178 0.577613 0.884066
> 0.937311 0.392462 0.648397
> 0.672068 0.995582 0.175706
> 0.310159 0.135838 0.0344563
> 0.309548 0.115355 0.314765
> 0.87137 0.0948999 0.810151
> 0.510544 0.212716 0.670824
> 0.873902 0.0736349 0.530144
> 0.242305 0.818248 0.149745
> 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] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals, xenophon.krokidis, 07/13/2009
- RE : [abinit-forum] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals, Marc.TORRENT, 07/13/2009
  - Re: RE : [abinit-forum] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals, Xenophon Krokidis, 07/16/2009
- Re: [abinit-forum] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals, matthieu verstraete, 07/13/2009
  - Re: [abinit-forum] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals, Xenophon Krokidis, 07/27/2009