The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>]

Hi,

Just a short comment.
I think that the La pseudo may (has to) include
the shallow core state (5p at least, and 5s (if needed))
for such oxides ... just as alkaline earth pseudo will need
to include such shallow cores as valence,
e.g. for ABO3 (perovskite) etc...

So, Nguyen, you might want to test La pseudo carefully...
In your case, Mn pseudo also seems tough guy
to be tested carefully (tests may be separated for this guy).
So, first, binary compounds may be interesting,
such as La2O3 to see the transferability of La pseudo...
(which states to be valence, with/without partial core correction,
 which angular momentum element should be treated
 as "local" potential for KB-form, etc.)

Good luck,
Masayoshi

P.S. I have La pseudo, but it lacks 4f states (treated as core
in generating pseudo), so it may/will not work for this case (LaMnO3)...

On 2006/07/18, at 18:52, Bruno Siberchicot wrote:

> I made a Troullier Martins pseudo for La some days ago. It must be  
> tested in a first time.
> I should be interested in the results of your tests if you want to  
> try it.
>
> Bruno Siberchicot
>
>
> hthp12@yahoo.com a écrit :
>
> >   Dear ABINIT user, If you have pseudopotential GGA (PBE,...) for  
> > La, please send me a copy! I'm studying about LaMnO3 but have not  
> > PP for La on GGA!
> >   Best regards!
> >   Nguyen, Ha
>
> Psp for Lanthnum (GGA-pbe - scalar relativ.) using Improved  
> Troullier and Martins method (from JL Martins psp generator)
> 57.   3.00  060712                               : zatom,zion,pspdat
> 5  11  3  0  1026  0.0                           :  
> pspcod,pspxc,lmax,lloc,mmax,r2well
>  3.213269980479680E-04  1.250000000000000E-02  1 : aa,bb,pspso
> 0   0.   0.  1  3.427860                         :  
> l=1,e99.0,e99.9,nproj,rcpsp
> 0.0  0.0  0.0  0.0                               :  
> rms,ekb1,ekb2,epsatm
> 1   0.   0.  1  3.884280                         :  
> l=2,e99.0,e99.9,nproj,rcpsp
> 0.0  0.0  0.0  0.0                               :  
> rms,ekb1,ekb2,epsatm
> 2   0.   0.  1  2.737193                         :  
> l=3,e99.0,e99.9,nproj,rcpsp
> 0.0  0.0  0.0  0.0                               :  
> rms,ekb1,ekb2,epsatm
> 3   0.   0.  1  3.180171                         :  
> l=4,e99.0,e99.9,nproj,rcpsp
> 0.0  0.0  0.0  0.0                               :  
> rms,ekb1,ekb2,epsatm
> 0.0  0.0  0.0                                    : rchrg,fchrg,qchrg

(snip)