[Pw_forum] Re : Re:Pseudopotential for Li

[Bertrand SITAMTZE]

This time is OK despite the anomalous behavior of the 2P pseudo state. I hope the testing and error procedure will cure it.

Best regards


**********************************
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, 12h16

In data 01 settembre 2009 alle ore 12:11:33, Bertrand SITAMTZE  
<siyouber at yahoo.fr> ha scritto:
> 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?

That's exactly what I told you in the other email: you need two reference  
wavefunction per value of l
e.g. you could do something like this:

5
1S  1  0  2.00   0.00   0.75000000000      1.10000000000
2S  2  0  0.80   0.00   0.75000000000      1.10000000000
2S  2  0  0.00   0.10   0.75000000000      1.10000000000
2P  2  1  0.20   0.00   0.75000000000      1.10000000000
2P  2  1  0.00   0.10   0.75000000000      1.10000000000

for the second reference (that one that does not have the eigenvalue  
energy) occupation must be zero. The reference energy (in my example 0.10)  
has to be chosen by testing and error; it will likely be in the range  
-0.20 to 1.0

best regards

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

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