Thank you Paolo and Axel I would appreciate it if anybody could guide me about my questions.
Regards David Foster Ph.D. Student of Chemistry -------------------------------------------- On Fri, 4/11/14, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote: Subject: Re: [Pw_forum] metal optimization tricks and constraining in slab To: "PWSCF Forum" <pw_forum at pwscf.org> Date: Friday, April 11, 2014, 12:16 PM On Fri, 2014-04-11 at 09:36 -0700, David Foster wrote: > I have emailed this message two times former (...) but > I didn't received them in my mail box, so, I think it > has not been sent to any member. think twice ... I received both P. > I repeat it again, and sorry for inconvenience. > > >? > > 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 -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum