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do/ricardo.htm
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Look at VZER* at the bottom of case.scf0, which prints it for you.
Pick * to be the relevant one for your surface.
2010/7/28 WangJianGuang :
> Dear Wien2k users,
>
>
>
> I am calculating the adsorption properties of O2 on Pu surface using
> WIEN2K_08. I want to calculate work function for the O2/P
ges
and/or places to be changed in the scripts?
Best regards,
Marcos
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This could be quite a lot of work. Some simpler suggestions:
1) In param.inc in SRC_lapw[0-2] change to
PARAMETER (restrict_output= 1)
This will reduce the size of the log files
2) Use -assu buff in your compilation options -- this writes data in
big chunks not line-by-line and is
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