[Wien] How to continue SCF after the process is killed?

[Stefaan Cottenier]

> It has taken me half a month for a large system SCF calculation in
> wien2k (run_lapw -ec 0.0001 -i 50 &). All went well until somebody
> killed my process by accident. My question is how can I restart the
> SCF right where it stopped? Is this possible? It stopped in the
> thirtieth iteration when lapw1 is running, maybe I just do the
> following command can solve the problem: run_lapw -ec 0.0001 -i 50
> -s lapw1 &. What do you think about, should I do this after
> save_lapw or deleting all the error files? Please tell me step by
> step. Thanks in advance.

Yes, run_lapw -ec 0.0001 -i 50 -s lapw1 & should work (no save_lapw), 
although a killing in lapw1 might sometimes cause that the restarts 
always hang in lapw1. Should that happen, do the following: copy the 
*old* files to a safe place, reinitialize your case in a clean 
directory, and replace the then the files for which you have *old* 
files by the latter ones (with this scenario, you loose only 1 
iteration).

Stefaan