[Pw_forum] Re : Re:Pseudopotential for Li

[Lorenzo Paulatto]

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
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