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restart a BS computation

From: geoffrey.stenuit@tyndall.ie
To: forum@abinit.org
Subject: restart a BS computation
Date: Tue, 29 Aug 2006 11:09:14 +0200

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

restart a BS computation, geoffrey . stenuit, 08/29/2006
- Re: [abinit-forum] restart a BS computation, shaltaf, 08/29/2006
  - Re: [abinit-forum] restart a BS computation, Geoffrey Stenuit, 08/29/2006
- Re: [abinit-forum] restart a BS computation, Pawel Scharoch, 08/29/2006
- Re: [abinit-forum] restart a BS computation, Masayoshi Mikami, 08/29/2006