[Pw_forum] question about pp for Raman calculation

James Mao xjamesmao at gmail.com
Mon Sep 10 20:49:21 CEST 2012

Hi Adetunji,


I did checked the PSLibrary 2.0.5 pp. But all LDA pp there are either us
(ultrasoft) or paw, which 
are not supported by photon Raman code.


J. Mao


Department of chemistry, University of pittsburgh



From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of bamidele ibrahim
Sent: Monday, September 10, 2012 12:40 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] question about pp for Raman calculation


Dear James, 

You can check the pslibrary pp here


Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.



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!



J. Mao


postdoc, department of chemistry, university of pittsburgh

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