[Wien] metal or semiconductor

Wien2k User wien2k.user at gmail.com
Wed Aug 7 19:21:29 CEST 2019


Dear Wien2k users;


after  GGA+U+SOC calculation,  I found that the studied material is a metal
( even for a large value of Ueff ) but when I redid another calculation
with mBJ based on GGA+U+SOC {mbj(GGA+U+SOC)}, I found a semiconductor.

Which of these two behaviors is the most correct?
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