[Wien] DOS with GGA+U and SO

pluto at physics.ucdavis.edu pluto at physics.ucdavis.edu
Mon Jul 29 18:55:45 CEST 2013


Dear Wien2k experts,

I have a problem calculating DOS when both GGA+U and SO are switched on. I
tested on bulk Gd. I tried different options directly after SCF (x lapw2
-qtl -up -so, x qtl -up -so). The position of the f-bands comes out
different in DOS and different in band-structure calculation (which I
perform after DOS calculation). I suspect either that SO is not on when
calculating DOS...

It would help me if an expert could list the correct sequence of programs
after SCF to obtain the correct DOS with GGA+U and SO.

Regards,
Lukasz



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