[Wien] LDA+U with the "MSEC1" mix scheme

[Hongjun Xiang]

Dear all,
  Has anyone tried LDA+U calculatios using the MSEC1 mixing scheme?
I tried some calculations, but a "QTL-B" error occured after some iterations
(about 3).
The "BROYD" scheme works fine.

The case.inm reads:
MSEC1  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.20            mixing FACTOR for BROYD/PRATT scheme
1.00  1.00      PW and CLM-scaling factors
9999  8         idum, HISTORY

The newest wien2k version (WIEN2k_08.1) was used.

Could anyone please give me some hints to address this issue?

Best,
Hongjun Xiang
=============================================================
H. J. Xiang
Postdoctoral Research Associate
National Renewable Energy Laboratory
http://www4.ncsu.edu/~hxiang/ <http://www4.ncsu.edu/%7Ehxiang/>
=============================================================
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