[CPMD-list] On periodic boundary conditions (? -> VDB-PP)

[Atte Sillanpää]

On Mon, 30 Sep 2002, Keta Jones wrote:

> Dear All,
>
> Can anyone help me how to build the PP for my water system ? I have
> references of Vanderbilt.But I can not convert the reference to
> code.I want to reproduce some results of "Ab initio liquid water.
> k.laasonen et. JCP 9080 99 1993"

Hello Keta,

the Vanderbilt pseudopotential generation code can be downloaded from
here:

http://www.physics.rutgers.edu/~dhv/uspp/

You should also go through the discussion about Vanderbilt pseudos on
this list from the archive. I am sure it is of use. You can download
input files for generation of Vanderbilt pseudopotentials for some
selected atoms (and GGAs) from the same above site. As the generation
code produces binary files, you should create those yourself on your
platform (see earlier discussion). However, if you insist on using
BLYP-as the functional, this is straightforward to change in the
intput file. After any modifications you should check the quality of
the pseudos. A water simulation is pretty ok for this.

Hope this helps.

Cheers,

	atte.sillanpaa at oulu.fi		+358 (0)8 553 1681 (work), KE 368
	Dept. of Physical Chemistry	+358 (0)40 592 7369 (gsm)
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