[Wien] Answer to "inconsistency b/w projected DOSs and bandstructure"

katrusiat katrusiat at yandex.ru
Fri Oct 5 09:49:41 CEST 2007


Just in case that someone gets interested in the problem, I am answering to my own question.
My mistake was that I run "x lapw1 -band" with the local rotation matrix already changed in .struct file. One should  run "x lapw1 -band" with the normal .struct file, then change the LRM in it, and then run "x lapw2 -qtl -band". 
Regards,
Kateryna Foyevtsova


--
Яндекс.Фотки - заливай свои, любуйся чужими! http://fotki.yandex.ru/


More information about the Wien mailing list