[CPMD-list] Carbon and Hydrogen LMAX & LOC setting

[Hong Won Keon]

Dear CPMD-lists,

 

I'd like to calculate hydro-carbon molecule, so I need Carbon and
Hydrogen Pseudo Potentials.

As we know well, in the PP library of CPMD there are many kinds of PPs.

I chose SG & MT PP with BLYP & PBE functionals.

 

But what I am confused it LMAX and LOC of Carbon.

For MT PP, I'd like to use KLEINMAN-BYLANDER method for non-local part
integration. So I need to know which angular momentum should be set as
local.

At MT PP files, they implements by D angular momentum, but Carbon has
1S2 2S2 2P2 system. So should I set LMAX to D? Or LMAX=P?

When I set LMAX=P means, P is considered as local, on the other side, if
I set S as local,  in both case KB method might lose one angular
momentum.

For SG PP, I heard that no need of above non-local part integration
method. Then is it mean the LMAX should be set as D.

 

Also, for C_MT_BLYP PP case, there are two - C_MT_BLYP_1.psp &
C_MT_BLYP_2.psp  Which one is better? Or any difference?

 

The problem I met is when I calculated C atomic energy with
C_MT_BLYP_2.psp setting LMAX=P, the total energy was -10.xxxx

But with C_MT_PBE.psp with LMAX=P LOC=S, I could get the total energy of
-5.xxxx.  The both SG PPs give the total energy of -5.xxxx. I think the
problem is on the LMAX and LOC setting.   

 

Another stupid question is about Hydrogen. I think it should be set
LMAX=S in any kinds of PP. But still MT PP shows another momentum of P.
to be sure, I ask this.

 

In summary, Carbon and Hydrogen PP, which angular momentum should be set
LMAX and LOC? 

The PPs I am using is 

C_MT_BLYP_2.psp, C_MT_PBE.psp, C_SG_BLYP & C_SG_PBE

 

H_MT_BLYP.psp, H_MT_PBE.psp, C_SG_BLYP & C_SG_PBE

 

   Thanks in advance,

 

HONG W.K.

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