[Wien] mixer for spinpolarized cases

[xwjia]

Dear Blaha
I encountered errors when performing LDA+U calculations. I tried many times with many different cases but still found the problem there.
Then I doubt if I did not compile the code in a correct way. To verify this, I removed all under $WIEN2K and recompile all the codes from a complete new wien2k_09.tar file. After that, I did the same calculation, no errors occurred!!
I remembered I had updated my original wien2k code with your latest mixer and kept others unchanged.
Problems may be most probably due to this reason.
May you have a look into this problem.
Best regards  .






在2009-04-01，"Peter Blaha" <pblaha at theochem.tuwien.ac.at> 写道：
>Unfortunately the   mixer   of WIEN2k_09.1 contains a severe bug for
>spin-polarized cases (for the default option MSEC1).
>
>Non-spinpolarized cases are not affected, but in some spin-polarized cases,
>this may lead to divergence of the scf cycle. If you encounter divergence of
>your spin-polarized cases, you should download a corrected version.
>
>I've put a new   SRC_mixer.tar.gz   in the download area in http://www.wien2k.at
>
>-- 
>
>                                       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/
>--------------------------------------------------------------------------
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