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[Vincenzo Fiorentini <vincenzo.fiorentini@dsf.unica.it>]

La has no bound 4f states so you probably need only a positive energy  
f projector to capture the 'unbound' character (sort of like d states  
in Si). Semicore states are a good idea.

Vincenzo

On 18 Jul 2006, at 12:55 PM, Masayoshi Mikami wrote:

> 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)