[Pw_forum] question about pp for Raman calculation

[bamidele ibrahim]

Dear James, 

You can check the pslibrary pp here .'http://qe-forge.org/gf/project/pslibrary/frs/'

 
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Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
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________________________________
 From: James Mao <xjamesmao at gmail.com>
To: Pw_forum at pwscf.org 
Sent: Monday, September 10, 2012 5:17 PM
Subject: [Pw_forum] question about pp for Raman calculation
 

Hi dear all, 
 
I am new to qe, as well as computations in solid states. I am trying to calculate a Raman spectrum 
for a crystal, and have a question: for pp used in a photon calculation, does the result still make 
sense if the different atoms' pp have different source? Namely, different xc func (pz, vwn, ..., but 
same xc approx such as LDA), or different psp class (mt, hbs, vbc...). 
 
The reason for asking this question is that it seems photon code can only calculate Raman for LDA pp, 
and they cannot be relativistic, ultrasoft or paw. So the choice is really limited. For example, I cannot 
find an available pp for F atom to perform the calculation, and no suitable pp from same source for C, 
O, N. I think the correct way probably is to learn how to generate pp by myself, but it might take a while 
to learn and I would like to set up the calculation first. I have used pz-vbc for C and pz-mt for O, but 
cannot find any available LDA pp for F which is not ultrasoft and paw. 
 
Any help will be greatly appreciated!
 
Best,
J. Mao
-----------------------------------------------
postdoc, department of chemistry, university of pittsburgh
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