question about supercell
mina esmaeelpour <[email protected]>
| Newsgroups | gmane.comp.science.photonic-bands |
|---|---|
| Message-ID | <[email protected]> |
Dear Prof. Johnson and MPB users In the example file of symmetric slab (hole-slab.ctl) the supercell height is defined to be 4 , it means that this supercell contains a geometry wich is symmetric because the slab (all three layars alltogether as slab) is symmetric . I imagined this supercell like this : as is written in the ctl file , the height of air layers are defined to be 1 (supercell height /4) so we have a slab which consists of 3 layers , first one air with heught 1 , core layer of hright 0.5 and thethird layer again air of height 1 and then I imagined a symmetric geometry for this supercell. When our slab is asymmetric (like a material with an epsilon other than 1 istead of one of the air layers )how should we define the supercell?Should the supercell be symmetric ? And also another question : How do you consider the supercell ? do you consider just a unit cell of each layer or you consider the whole slab a s a supercell? I'm looking forward for your reply . Thank you in advance . Best Regards _______________________________________________ mpb-discuss mailing list [email protected] http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss