[CPMD-list] Re: Oxygen

[Juerg Hutter]

Dear Natasa

you should use USPP for both C and O. Follow the instructions
of the atomic code and use the input files provided with
the code. Choose the functional you want to use in your
study later on (I recommend PBE).

A USPP is specified in CPMD with the lines

*filename NEWF BINARY
 0 0 0

You have to test the PP. The optimal cutoff will be
most likely in the range of 25 to 40 Rydberg.

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Wed, 28 Aug 2002, Natasa Mateljevic wrote:

> Hi Juerg,
> I am trying to use Vanderbilt PPs and I have downloaded them form the
> Vanderbilt webpage, but I am not sure what is the best choice for Oxygen
> impacting graphite surface, as well as for carbon. Also I am not sure how
> to specify these in CPMD run, and then what would be the lowest cutoff I
> could get away with with these PPs.
> thanks,
> Natasa
>
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