[Pw_forum] Convert fhi pseudo potential to upf

[James Mao]

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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