[Pw_forum] question about pp for Raman calculation

[James Mao]

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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