[Wien] LDA+U convergence

[Jian-Xin Zhu]

Dear Wien users,

I am running LDA+U calculations for a compound
by executing

runsp_c_lapw -orb -i 40 -cc 0.0001

and find it hard to converge.

Some of output is pasted below.

in cycle 38    ETEST: .0029925000000000   CTEST: .0092126
  LAPW0 END
  ORB   END
  ORB   END
  LAPW1 END
  LAPW2 END
  LAPW2 END
LAPWDM END
LAPWDM END
  CORE  END
  CORE  END
  MIXER END
in cycle 39    ETEST: .0129470000000000   CTEST: .0161093
  LAPW0 END
  ORB   END
  ORB   END
....

The CTEST is oscillating. How can I work around to have it converge?  
Though likely less important, I have tuned down the mixing factor to  
0.02 in the MSEC1 mode.
In the case.inorb, I still kept the template setting
PRATT  1.0                    BROYD/PRATT, mixing


Thanks for the help.


--
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Jian-Xin Zhu, Ph.D
Theorertical Division, MS B262
Los Alamos National Laboratory
Los Alamos, NM 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Emai: jxzhu at lanl.gov
URL: http://theory.lanl.gov
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