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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear Prof. Blaha,<br>
I created slabs of a monoclinic structure perpendicular to the (110) and (101) directions, with structeditor. I obtained slabs for different thickness up to 28. But when I increase the slabs thickness > 29 for the (101) surface and > 38 for the (110) surface,
a section of the slab at the bottom, in a direction longitudinal to the normal of the surface, disappear.<br>
I'm attaching the output structure to better show what I mean.<br>
The commands I used to generate the structure, in octave environment:<br>
s=loadstruct ("rela2.struct");<br>
s1=makeprimitive (s);<br>
n=[1 0 1];<br>
s2=makesurface (s1,n,0,29,24);<br>
a=[1 0 0; 0 1 0; 0 0 1];<br>
s6=makesupercell (s2,a);<br>
savestruct (s6,"test.struct");<br>
<br>
Again, for smaller thickness this does not happen. This does not happen either for other orientations (102), (120).<br>
What can I do in this case?<br>
<br>
With best regards,<br>
Andrea<br>
<br>
<br>
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