[Wien] Problem with structeditor for slabs

[Michael Sluydts]

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);
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