[Wien] continue to restart WIEN2K from an existing charge density

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Tue Mar 1 08:51:34 CET 2011


>      So my question is : Does WIEN2K can also have the ability to run a job from
> the existing charge density?

Yes. How to do it depends on the situation:

1) If your job was killed due to hard ware issues etc., then simply give 
your run(sp) command as you did before (perhaps with -NI if you insist 
on keeping your broyden history files).

2) If it was a 'finished' job which you saved before by save_lapw -a, 
then restore it (restore_lapw -f) and continue by run(sp).

3) If it was saved but only by save_lapw (no -a), then initialize it 
from scratch, do restore_lapw -f (to copy the clm* files, which contain 
your density) and continue by run(sp).

Stefaan


More information about the Wien mailing list