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["Chun Li " <chun.li@mf.mpg.de>]

Hi, Audrius,

Thanks a lot for your reply.

ZnO crystal should be semiconductor, so I think it is not necessary to
use tsmear. I have rechecked my input file (including acell, xred, other
parameters, et al) for other omitted mistakes, but found nothing.

Have you read the two questions I proposed yesterday? I think modifying
the mixing parameter may work. But I don't know how to modify it in
ABINIT. That is, I don't know what the default value for the percent of
updating the electronic density during iteration calculations, and how
to control it. Do you have any ideas? 

Please permit my forwarding this email to forum@abinit.org, for maybe
other users can provide useful information.

Any advice from you is important for me. Thank you.

Best regards.

Chun Li

-----Original Message-----
From: Audrius Alkauskas [mailto:audrius.alkauskas@unibas.ch] 
Sent: 2004年7月27日 17:10
To: chun.li@mf.mpg.de
Subject: Convergence

Hi

Please check whether your system is really not metallic. If it is 
metallic, you would like
to use smearing, say tsmear=0.01, This is needed for metallic systems, 
since otherwise
iterative algorithms have problems.

Audrius