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[shaltaf@pcpm.ucl.ac.be]

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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