[Pw_forum] metal optimization tricks and constraining in slab
davidfoster751 at yahoo.com
Sat Apr 12 04:08:28 CEST 2014
Thank you Paolo and Axel
I would appreciate it if anybody could guide me about my questions.
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
> 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
> 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
> 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
> Thanks again
> David Foster
> Ph.D. Student of Chemistry
> Pw_forum mailing list
> Pw_forum at pwscf.org
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