On Apr 11, 2014 6:36 PM, "David Foster" <davidfoster751 at yahoo.com> wrote: > > Hi, > > I have emailed this message two times former (Thu Apr 10 19:46:20 CEST 2014 and Fri Apr 11 > 16:05:26 CEST 2014) but I didn't received them in my mail box, so, I think it has not been sent > to any member. I repeat it again, and sorry for inconvenience.
"smart " mail programs recognize that a message from a mailing is what you have sent and won't show it's a new message. This also is true for Gmail, and there is no reason why yahoo won't dovthe same. Data deduplication is a very hot topic in the cloud and big data business... > > > > > Dear Users and supporters > > "....Thank you for your quick answers...." > > I have two questions: > > 1- I prepared 3*3*3 bulk Pd super-cell, and used "vc-relax". The relaxation needed > > more than 200 iteration. I finally relaxed it with restarting command. Please help > > me in setting following parameters for fast relaxation for metals: > > a- degauss (I think increasing it helps for fast coarse optimization, but after it > > needs more fine optimization. > with increasing it, does it need more "nbnd"?) > > b-mixing beta ( in my calculation, I set it to 0.3, but I got very fluctuation in optimization. > > does increasing it helps optimization speed?) > > c- I prepared input by a program that saves the structure in cif format. I used the coordination > > with "crystal" card. is it true? > > 2- I prepared 5 layers Pd slab and should fix two layers' coordination, but I don't know how. > I read input style help but confused. > > Thanks again > > > > > Regards > > David Foster > > Ph.D. Student of Chemistry > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140411/ed52e6e6/attachment.html
