Dear Siesta Users
I would be glad if someone could share a GGA flavor pseudopotential for Ti
with me.
warm regards
swaroop
--
M.Sairam Swaroop
Theoretical Sciences Unit
JNCASR,Jakkur
Bangalore-64
INDIA
Haven, CT06520
>
>
> - Original Message -
> From: "lan haiping" <[EMAIL PROTECTED]>
> To:
> Sent: Saturday, November 24, 2007 3:15 AM
> Subject: Re: [SIESTA-L] Ti Pseudopotential
>
>
> > you can use Opium package to generate PP f
do it.
Thanks,
Hui Tang
Department of Applied Physics,
Yale University, New Haven, CT06520
- Original Message -
From: "lan haiping" <[EMAIL PROTECTED]>
To:
Sent: Saturday, November 24, 2007 3:15 AM
Subject: Re: [SIESTA-L] Ti Pseudopotential
you can use Opium package to g
Dear Swaroop,
there is a good pseudo+basis by Junquera on the Siesta web site.
Just follow the "pseudos & bases" link...
It is an LDA pseudo, but you can use the same parameters (cut off
radii) to generate a GGA one and then test if it works fine.
Regards,
Zeila
On 24 Nov 2007, at
you can use Opium package to generate PP for siesta, just using the
input file supplied
at http://lorax.chem.upenn.edu/Research/psp_gga.html#Ti2.
good luck
On Nov 24, 2007 3:20 PM, M.Sairam Swaroop <[EMAIL PROTECTED]> wrote:
> Dear Siesta Users
>
> I would be glad if someone could share a GGA fl
5 matches
Mail list logo