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Hi,</p>
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cp attached file to $WIENROOT/SRC_structeditor/bin.</p>
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thanks</p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
Robert </p>
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On 20 February 2014 PM 10:17:55 Michael Sluydts wrote:<br>
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<span style=" font-family:'-moz-fixed'; font-size:14px;">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 <br>
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 <br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 <br>
0.0000000 1.0000000 0.0000000 <br>
0.0000000 0.0000000 1.0000000 <br>
0 NUMBER OF SYMMETRY OPERATIONS <br>
<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); <br>
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-- </p>
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==================================================</p>
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Dr. Robert Laskowski</p>
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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">
Senior Scientist, Materials Science & Engineering Department</p>
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Institute of High Performance Computing, A*STAR</p>
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1 Fusionopolis Way, #16-16, Connexis, Singapore 138632</p>
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Tel(Off): +65. 64191493 Fax: +65. 64632536</p>
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