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[Geoffrey Stenuit <geoffrey.stenuit@tyndall.ie>]

Great, it works with the input flag:

irdwfk 1

and of course if you still provide the density file...

Thank you very much for your help Riad,

Regards,

Joe

shaltaf@pcpm.ucl.ac.be wrote:

> Dear Joe,
>
> did you try using "irdwfk 1"?
>
> Riad
>
> Quoting geoffrey.stenuit@tyndall.ie:
>
>  
>
> > 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
> >
> >    
>
>
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