[Pw_forum] Convert fhi pseudo potential to upf

[Stefano Baroni]

Dear James: I cannot answer your question, I am afraid, but you can probably answer mine: why do you need abinit PP's for Carbon, which is one of the most studied elements with QE (as well with any other electronic-structure code)? You may want also to take a glance at Andrea Dal Corso's "pslibrary" (http://qe-forge.org/projects/pslibrary) that, I wish, will sooner or later be published in the QE web site. SB

On Jun 1, 2012, at 5:03 AM, James Mao wrote:

> Hi all, I am new to qe and struggling for finding the suitable pp for phonon calculations. Any help will be greatly appreciated.
>  
> Basically I want to calculate both IR and Raman spectra for a crystal (no metal atom). However, it seems this type of calculations is not supported for most pp from qe's website. So I am trying to convert some pp from abinit. I used the "fhi2upf.x" from qe, For example, "fhi2upf.x 06-C.LDA.fhi". However, during the converting I was asked to input the lable and occupancy for the wavefunctions which are not listed in fhi file. Can anyone give me some hint how to identify these information from a fhi pp? For example for 06-C.LDA.fhi pp, the l max is 3. Inside there are 4 wavefunctions which I think supposed to be l=0,1,2,and 3. But for l=3, it will be a "f" orbital. 4f orbital for C atom? I don't think my guess is correct.
>  
> And after I generate the pp, what kind of simple calculation is the best way to test the pp to make sure it is correct?
>  
> Again, thanks for any help.
>  
> Best,
> James
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

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