The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <xavier.gonze@uclouvain.be>]

Dear Xenohpon,

See doc/release_notes/release_notes_v5.8.html , WARNING A.1 and A.2  
(likely the latter)  .

X.


On 18 Jul 2009, at 17:17, Xenophon Krokidis wrote:

> The space group is P1: Symmetries : space group P1 (#  1); Bravais  
> aP (primitive triclinic)
>
> I am using exactly the same input for both versions of ABINIT so  
> therefore I believe that there should not be any problem related  
> with precision which could give this different result.
>
> 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
>
>
> matthieu verstraete wrote:
> > 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
> <Xenophon_Krokidis.vcf>