Re: [Wien] Problem with structeditor for slabs
Thanks Robert,
All slabs have now generated succesfully without any holes.
Kind regards,
Michael Sluydts
Robert Laskowski schreef op 21/02/2014 3:18:
Hi,
cp attached file to $WIENROOT/SRC_structeditor/bin.
thanks
Robert
On 20 February 2014 PM 10:17:55 Michael Sluydts wrote:
Hello everyone,
I'm trying to generate a series of (110) surface slabs of varying
thickness for a zincblende crystal. I'm doing this using the
structeditor functions in an octave script (and have done this with
both wien2k (11), 12 and 13).
At certain thicknesses of the slab a problem occurs, which I've seen
in the past for other systems, where it appears to make a diagonal cut
at the bottom of the slab along a {001} direction. Does anyone by any
chance have a patch to resolve this? I know ways around it myself but
being able to use the provided functions directly would be nice.
I've added the bulk struct and octave script needed to reproduce the
problem below.
Thanks,
Michael Sluydts
bulk.struct
blebleble
F LATTICE,NONEQUIV.ATOMS 2 216 F-43m
MODE OF CALC=RELA unit=bohr
10.847217 10.847217 10.847217 90.00 90.00 90.00
ATOM -1: X=0. Y=0. Z=0.
MULT= 1 ISPLIT=15
Zn NPT= 781 R0=.5 RMT= 2.0 Z: 30.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -2: X=0.2500 Y=0.2500 Z=0.2500
MULT= 1 ISPLIT=15
Se NPT= 781 R0=.5 RMT= 2.0 Z: 34.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
0 NUMBER OF SYMMETRY OPERATIONS
script.m
bulk = makeconventional(loadstruct('bulk.struct'));
surf = makesurface(bulk,[1 1 0],2,(bulk.a(3)/2*sin(pi/4))*10+0.01,37.8);
savestruct(makeprimitive(surf),['bug.struct'],0);
--
==
Dr. Robert Laskowski
Senior Scientist, Materials Science Engineering Department
Institute of High Performance Computing, A*STAR
1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
Tel(Off): +65. 64191493 Fax: +65. 64632536
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