[Wien] LDA+U error

Nishaina Sahadev nishainasahadev at yahoo.com
Tue Mar 27 06:37:38 CEST 2012


Dear Wien2k Users,
  I am trying to do a LDA+U calculation on a tetraboride sample.I had run SCF cycles separately three times first with only spin polarised option,second introduced SO option and third LDA+U.while running the third SCF cycle it showed 'error in Vorb' in uporb.error file.I have checked the .inorb files and its format is OK.I have set U value after referring to a journal and J=0.Even though the third SCF run shows error in ORB,from cycle 2 onwards it omits ORB and LAPWDM and finally converged.Please could you help me understand the problem.
                                                                                                                                                                                                                                  Thanks to All,
                                                                                                                                                                                                                                   Nishaina Sahadev
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