Summary: [CPMD-list] BLYP Trouiller-Martins normconserving PP for Oxygen
Jim Kress
cpmd at kressworks.com
Mon Apr 5 22:26:41 CEST 2004
Thanks to Magali Benoit, Eduardo Lamas, and Juerg Hutter for their responses
to my request.
The original message and their replies are listed below.
Jim
----- Original Message -----
From: "Jim Kress" <cpmd at kressworks.com>
To: <cpmd-list at cpmd.org>
Sent: Monday, April 05, 2004 10:07 AM
Subject: [CPMD-list] BLYP Trouiller-Martins normconserving PP for Oxygen
> Anyone know where I can get a BLYP Trouiller-Martins normconserving PP for
> Oxygen? I can't find one in the files distributed with CPMD or in the
> 'contributors' section.
>
> Thanks.
>
> Jim
>
>
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
>
Here is one.
Magali Benoit
----------------------------------------------------------------------------
----
&ATOM
Z = 8
ZV = 6
XC = 1312 .666667
TYPE = NORMCONSERVING NUMERIC
&END
&INFO
============================================================
| Pseudopotential Report Thu Nov 30 13:19:26 1995 |
------------------------------------------------------------
| Atomic Symbol : O |
| Atomic Number : 8 |
| Number of core states : 1 |
| Number of valence states : 2 |
| Exchange-Correlation Functional : |
| Slater exchange : .6667 |
| LDA correlation : Lee-Yang-Parr |
| Exchange GC : Becke (1988) |
| Correlation GC : Lee-Yang-Parr |
| Electron Configuration : N L Occupation |
| 1 S 2.0000 |
| 2 S 2.0000 |
| 2 P 4.0000 |
| Full Potential Total Energy -75.023693 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 2 S 1.0500 -.87404 |
| 2 P 1.0500 -.33186 |
| 3 D 1.0500 -.33186 |
| Number of Mesh Points : 631 |
| Pseudoatom Total Energy -15.775323 |
============================================================
&END
&POTENTIAL
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&END
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Hi there is one at
http://pciwww.unizh.ch/pci/hutter/information/information.html
where it says pseudopotential library. There are several O PP some of
them TM
with different functionals.
Regards,
Eduardo
----------------------------------------------------------------------------
-
Hi
you can find a rather extensive library of pesudopotentials
collected by Mauro Boero on my web page
http://pciwww.unizh.ch/pci/hutter/information/information.html
Towards the end of the page there is
Pseudo potentials (containing HCTH functional)
atomc (code for generating pp's; originally from D.R. Hamann)
pseudo potential library (collection of pp's, including HCTH functional;
courtesy of Mauro Boero)
regards
Juerg Hutter
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