[Pw_forum] Re : Re:Pseudopotential for Li

[Lorenzo Paulatto]

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


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Lorenzo Paulatto
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