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<div class="moz-text-flowed" style="font-family: -moz-fixed;
font-size: 14px;" lang="x-western">Hello everyone,
<br>
<br>
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).
<br>
<br>
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.
<br>
<br>
I've added the bulk struct and octave script needed to reproduce
the problem below.
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<br>
<br>
Thanks,
<br>
<br>
Michael Sluydts
<br>
<br>
--------------------bulk.struct------------------------
<br>
blebleble
<br>
F LATTICE,NONEQUIV.ATOMS 2 216 F-43m
<br>
MODE OF CALC=RELA unit=bohr
<br>
10.847217 10.847217 10.847217 90.000000 90.000000 90.000000
<br>
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
<br>
MULT= 1 ISPLIT=15
<br>
Zn NPT= 781 R0=.000050000 RMT= 2.00000 Z: 30.00000
<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
<br>
0.0000000 1.0000000 0.0000000
<br>
0.0000000 0.0000000 1.0000000
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ATOM -2: X=0.25000000 Y=0.25000000 Z=0.25000000
<br>
MULT= 1 ISPLIT=15
<br>
Se NPT= 781 R0=.000050000 RMT= 2.00000 Z: 34.00000
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
<br>
0 NUMBER OF SYMMETRY OPERATIONS
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<br>
------------------------script.m----------------------------
<br>
bulk = makeconventional(loadstruct('bulk.struct'));
<br>
surf = makesurface(bulk,[1 1
0],2,(bulk.a(3)/2*sin(pi/4))*10+0.01,37.8);
<br>
savestruct(makeprimitive(surf),['bug.struct'],0);
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