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[Xenophon Krokidis <Xenophon.Krokidis@scienomics.com>]

Title: Signature text

Hi Marc,

you're right. I changed iscf to 7 and it works just fine. Thank you for your kind support.

Xenophon

Xenophon Krokidis, PhD
Scienomics
T: + 33 (0)1 40 07 56 60
F: + 33 (0)1 71 19 75 83
M: + 33 (0)6 76 68 06 47

Marc.TORRENT@cea.fr wrote:

C892277475E7FB4F90BC212EEE14CA8365C534@U-SANTORIN.dif.dam.intra.cea.fr" type="cite">

Hi,

I found, some times ago, that the implementation of the LibXC was not compatible with the SCF mixing on the density, which is the default using PAW. I don't know why; one should ask to the person who implemented the libXC in Abinit.
If you use PAW (apparently yes; pawecutdg is present in your file), try using a SCF mixing on the potential: select iscf=7 instead of the default 17.

Marc Torrent
CEA-Bruyeres-le-Chatel
France



-------- Message d'origine--------
De: xenophon.krokidis@scienomics.com [mailto:xenophon.krokidis@scienomics.com]
Date: lun. 13/07/2009 09:46
À: forum@abinit.org
Objet : [abinit-forum] ABINIT BUG using ixc > 26 or any of ETSF LibXC functionals
 
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

  

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