[FPLO] help in convergence problem in FPLO

Klaus Koepernik K.Koepernik at ifw-dresden.de
Tue Mar 9 15:27:21 CET 2010

This is a formidable unit cell with 64 atoms.
Are there no symmetry considerations for the phono
under consideration?
Is this just an enlarged cell or are the atoms moved
out of position? 
If the symmetry is higher than the input symmetry
of course numerical fluctuations may occur, which destabilize the calculations.

On Tue, Mar 09, 2010 at 04:35:55PM +0800, xwzhang wrote:
> Dear my FPLO-er's,
> I am Wenxu Zhang, from University of Electronic Science and Technology of China. 
> I am using FPLO to get forces for phonon calculation for e.g. fcc-Fe. When I enlarged the supercell to 4X4X4, it seems that the calculation never converges even if I reduced the mixing to 0.01 or even smaller. Does anyone have any experience in converging this kind of calculation? BTW, if I use supercell of 2X2X2, it converges as expected. The =.in is in the attachement. 
> Regards
> Wenxu Zhang, Dr. rer. nat.
> State Key Laboratory of Electronic Thin Films and Integrated Devices,
> University of Electronic Science and Technology of China,
> Chengdu 610054
> China
> Tel: +86-28-83201475
> Fax: +86-28-83204938

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Dr. Klaus Koepernik
Inst. for Theoretical Solid State Physics
Leibniz Institute for Solid State and 
Materials Research Dresden
P.O. Box 270016
D-01171 Dresden, Germany
email: k.koepernik at ifw-dresden.de
Tel:   Germany (0)351 4659360

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