I have tried the simple systems and nanolayers, and I calculated the band structure of them but I have never run to this problem. please help me Best regard.
2015-11-22 12:53 GMT+03:30 mitra narimani <m.nariman...@gmail.com>: > yes I run x lapw2 -p -c -so -band -qtl, run of each step gives much time > for example x lapw1 -up ... and x lapwso ... > while DOS of this calculation is carried out very well and the s, p, d and > f characters are determined very well. > > 2015-11-21 23:29 GMT+03:30 mitra narimani <m.nariman...@gmail.com>: > >> 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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