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

Title: Signature text

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:

8702bdd10907180005l5dd1eeb9ue02a15b1676e6db@mail.gmail.com" type="cite">

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

    

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