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about restarting the work
Posted: Thu Jan 18, 2007 10:50 am
by zhuanghl
Could I restart the work from only the CONTCAR file(change it to be a new initial POSCAR file)because I forgot to save the WAVECAR file during the atomic relaxation.Would the results be ok?and what is the difference from the results got from the restarting work with WAVECAR existed?
about restarting the work
Posted: Thu Jan 18, 2007 10:56 am
by zhuanghl
well,here I have fixed the shape of the supercell and all the calculation parameters were kept the same
about restarting the work
Posted: Fri Jan 19, 2007 2:49 pm
by zhichengzhong
I think the CONTCAR is enough.
about restarting the work
Posted: Fri Jan 19, 2007 4:54 pm
by tjf
The restarted calculation will take slightly longer because the initial guess at the density will be not as good as from a previously-converged density. It's not a big deal.
Indeed, if wholescale changes are going on during the relaxation it may well be a good idea to stop you potentially getting stuck in strange electronic states. (However, I won't be shocked if I get shouted down on that last part. It's mostly speculation.)
<span class='smallblacktext'>[ Edited Fri Jan 19 2007, 05:56PM ]</span>