[Pw_forum] metal optimization tricks and constraining in slab

[Axel Kohlmeyer]

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
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