[Pw_forum] Re : Re:Pseudopotential for Li

[Bertrand SITAMTZE]

Hi Lorenzo,
I ran the regeneration using the 0.00 energies and the error didn't occurs as expected. But I got one warning about the reference state:
!!!!!!!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!!!!!!!!
     Message from routine ld1_readin:
     US requires at least two energies per channel 2P
     !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
     --------------------------- All-electron run ----------------------------

Please, I would like you to help with the section concerning the 1 1S, 2 2S and 2 2P reference states. I mean, what should I put in the following section?

/
3
1S  1  0  2.00   0.00   0.75000000000      1.10000000000 
2S  2  0  0.80   0.00   0.75000000000      1.10000000000
2P  2  1  0.20   0.00   0.75000000000      1.10000000000

Thanks one again for your help

**********************************
Bertrand SITAMTZE
PhD student
Department of physics
University of Yaoundé I-Cameroon
**********************************

--- En date de : Mar 1.9.09, Lorenzo Paulatto <paulatto at sissa.it> a écrit :

De: Lorenzo Paulatto <paulatto at sissa.it>
Objet: Re: [Pw_forum] Re : Re:Pseudopotential for Li
À: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Mardi 1 Septembre 2009, 10h25

In data 01 settembre 2009 alle ore 10:18:36, Bertrand SITAMTZE  
<siyouber at yahoo.fr> ha scritto:
> 1S  1  0  2.00   -3.84792392914   0.75000000000      1.10000000000   2S   
> 2  0  0.80   -0.22057651078   0.75000000000      1.10000000000   2P  2   
> 1  0.20   -0.08952793836   0.75000000000      1.10000000000

Dear Betrand,
if you want to use the eigenvalue energy for a reference orbital you don't  
have to copy it from the all-electron calculation: just use 0.00 instead  
and it will work.

Also note that doing an ultrasoft pseudopotential you'll need at least two  
reference wavefunctions per value of l. In your specific case I would use  
2 2s and 2 2p but only one 1s (it has the same l as 2s).

best regards


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

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