Hi everyone,
I need some help for restarting ph.x calculations. I searched archives and read most posts about it, but still not sure about several things. Basically I need calculate IR and Raman for a pretty big crystal cell. It generates huge scratch files, and of course takes quite a long time. Calculations definitely will be terminated from time to time due to my limited run time on cluster. So my question: 1) Is there any way to assign folder "_ph0" to a different disk from "prefix.save"? I think "prefix.save" from relax calculation is for ph.x to read, and ph.x will not write anything into it, right? "_ph0" is where huge scratch data will be kept and if possible I would like to assign it to local disk on cluster, while keeping "prefix.save" on host. I think "outdir" will assign both to a same location. 2) To restart a ph.x calculation (recover=.true.), which data are necessary? (do I need prefix.save folder? do I need all files under _ph0 folder or just _ph0\prefix.phsave folder?) 3) Can I calculate several representations at same time by submitting several calculations at same time (assigning differet start_irr and last_irr)? I noticed before calculating representations, electric fields calculation is done first. If I split the job, will each job repeat same electric fields calculation? Any way to skip it if I already have it done once? Thanks first for any help! btw: is our archives website still working well? It seems recently some posts I received in email cannot be found in the website. Best Regards, James Mao ------------------- Postdoc, Department of Chemistry, University of Pittsburgh -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121012/b36eb495/attachment.html
