[Wien] Problem with structeditor for slabs

[Robert Laskowski]

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 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=15
Zn         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  30.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 1          ISPLIT=15
Se         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  34.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   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

=================================================

IHPC Values :: Impact :: Honesty :: Performance :: Co-operation
This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140221/493a4333/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: makesupercell.m
Type: text/x-objcsrc
Size: 2638 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140221/493a4333/attachment.m>