[Wien] band structure

[delamora]

Did you run the line with 'lapw2 -band -qtl, etc'

Have you tried a simple system? because with 96 atoms it is hard to 'play'



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De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de mitra narimani <m.narimani84 at gmail.com>
Enviado: sábado, 21 de noviembre de 2015 01:59 p. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] band structure

Hi yes, I change the first character corresponding to different atoms and second corresponding to the s, p, d and f orbitals and change the size of heavier plotting but the band structure is the same as before and defult of wien.
Note, my supercell has 96 atoms and calculations are carried out by wien2k version13.
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