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

[Peter Blaha]

I could verify your problem. When putting together the new distribution,
SRC_mixer was not updated properly. It contains 2 problems:
    a) switch BROYD and MSEC1 should be the same (see UG), the old broyden scheme
       was renamed BROY0
    b) UnpackValues.f and PackValues.f were inconsistent for dmat quantities.

The corrected version is on the web for download.

Hongjun Xiang schrieb:
> 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/
> =============================================================
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------