Tiny mixing parameters? RE: [Wien] Ghost band come from large charge fluctuation

Jorissen Kevin Kevin.Jorissen at ua.ac.be
Thu Mar 10 08:53:20 CET 2005

I would really like to have the specialist's opinion on this (LD Marks?) : is there any sense in using mixing parameters of 10^-6 ?
Kevin Jorissen
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be


Van: wien-admin at zeus.theochem.tuwien.ac.at namens liyh
Verzonden: do 10-3-2005 2:58
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] Ghost band come from large charge fluctuation

Thanks very much to Marks!
There are still some problem not resolved.
As to avoid the large charge fluctuation we set the mixing parameter to 0.000001 and using PRATT
method, but this can not resolve the problem and we still meet a ghost band in the second iteration.
these are the charge values from  *.scf file.


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