about restarting the work

Message

zhuanghl · #1 Post by **zhuanghl** » Thu Jan 18, 2007 10:50 am

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?

zhuanghl · #2 Post by **zhuanghl** » Thu Jan 18, 2007 10:56 am

well,here I have fixed the shape of the supercell and all the calculation parameters were kept the same

zhichengzhong · #3 Post by **zhichengzhong** » Fri Jan 19, 2007 2:49 pm

I think the CONTCAR is enough.

tjf · #4 Post by **tjf** » Fri Jan 19, 2007 4:54 pm

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>