The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Dear Joe,

How about "irdwfk" ?
http://www.abinit.org/Infos_v4.6/varfil.html#irdwfk

Kindly see also "restartxf" (if needed, for geometry optimization).
http://www.abinit.org/Infos_v4.6/varrlx.html#restartxf

Examples using these input variables should be found
in Test_*/Tutorial directories in the tar.gz ball. (just try "grep ...")

The file size of the *_WFK might be problematic,
which may depend on your platform ...

Hope this helps,
Masayoshi

On 2006/08/29, at 18:09, geoffrey.stenuit@tyndall.ie wrote:

> Restart a BS computation:
> Dealing with large supercell (216-atom SC) and starting with a  
> density file, i have limited (to 40) the number of steps (nstep) in  
> the SCF procedure to avoid to exceed more 96 hours of calculations.  
> Since the maximum residual=  1.491E-06 exceeds tolwfr=  1.000E-12,  
> i would like to restart the calculation from this point. Do you  
> know how to do this ?
> I have tried without succes to restart with the previous _WFK file  
> (using getwfk -1)...
>
> Best Regards,
>
> Joe