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- From: <xenophon.krokidis@scienomics.com>
- To: forum@abinit.org
- Subject: [abinit-forum] Problem with automatic generation of k-points
- Date: Thu, 16 Jul 2009 17:02:43 +0200 (CEST)
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
- [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
- 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
- Re: [abinit-forum] Problem with automatic generation of k-points, matthieu verstraete, 07/18/2009
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