[Wien] restart

[Gavin Abo]

There is an option described in the UG for run_lapw:

-r NUMBER -> restart after NUMBER (99) iterations (rm *.broyd*)

This option is used to remove the broyd files every n cycle, where n is 
given by the NUMBER.

The "restart" means that the broyd files were removed as you reached the 
specified NUMBER.  If you didn't specify the NUMBER with the '-r' 
option, the NUMBER is set to 99 by default. However, if your using MSR, 
the default is 999.

On 9/25/2012 5:29 AM, ding wrote:
> Dear all,
>    What does "restart"  in the case.dayfile mean as is shown in the 
> following:
> :ENERGY convergence:  1 0.00001 .0000001850000000
> :CHARGE convergence:  1 0.00001 -.0000052
>     restart
> >   stop
> Best wishes!
> Mingcui
> Tongji university,China
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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