The ABINIT Users Mailing List ( CLOSED )

[Pawel Scharoch <scharoch@rainbow.if.pwr.wroc.pl>]

   Dear Joe,

    according to my experience it is possible to assign any
  index to the *WFK file (e.g. XX_DS55_WFK) and then refer
  to that index when reading wavefunction (e.g.  getwfk 55).
  Am I wright ?

  With regards,

  Pawel






On Tue, 29 Aug 2006, 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