[Wien] Problem with structeditor for slabs

[Michael Sluydts]

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 90.000000 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
>
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>
>
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