[Wien] (no subject)

[Andrea Salguero]

Dear Prof. Blaha,
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.
I'm attaching the output structure to better show what I mean.
The commands I used to generate the structure, in octave environment:
s=loadstruct ("rela2.struct");
s1=makeprimitive (s);
n=[1 0 1];
s2=makesurface (s1,n,0,29,24);
a=[1 0 0; 0 1 0; 0 0 1];
s6=makesupercell (s2,a);
savestruct (s6,"test.struct");

Again, for smaller thickness this does not happen. This does not happen either for other orientations (102), (120).
What can I do in this case?

With best regards,
Andrea


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