[Wien] Stop and restart

Dear users: I am doing an optimization with -5 -2 0 2 5 volume change. Now I have finished -5 -2 calculation and the 0 calculation have run 5 cycles, but the electric power will be cut in a few hours so I have to stop it by .stop. My question is can we continue with the scf from where it

Re: [Wien] Stop and restart

If you know how to edit the optimize.job script, just use the -NI option for your run??? On Apr 19, 2014 1:16 PM, leith...@gmail.com leith...@gmail.com wrote: Dear users: I am doing an optimization with -5 -2 0 2 5 volume change. Now I have finished -5 -2 calculation and the 0 calculation

Re: [Wien] Stop and restart

Dear prof. Marks: Thanks for your hint. If one want to run scf after a previous scf cycle no matter finished or not, there is three options provided in w2web: save previous calculation and then start a new one; remove the files case.broyd and discard the results obtained before, -NI