pseudopotentials

Queries about input and output files, running specific calculations, etc.


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snow

pseudopotentials

#1 Post by snow » Fri Feb 10, 2012 10:10 pm

Hello,
I am a new Vasp user. Does any know a reference that shows what the numbers a US-PP pseudopotential file means?
Such as what is 0, 2 and the rest of the numbers below are referring two (I have guesses like 0 is s and 2 projectors but just trying to make sure) :

Non local Part
0 2 1.64535498
-7.27067597 39.1589009 39.1589009 -33.021482
Reciprocal Space Part
0.8084247E+00 0.8096361E+00 0.8133196E+00 0.8196211E+00 0.8287749E+00


Thanks in advance,
John
Last edited by snow on Fri Feb 10, 2012 10:10 pm, edited 1 time in total.

Vahid Askarpour
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pseudopotentials

#2 Post by Vahid Askarpour » Sat Feb 11, 2012 10:56 pm

Dear VASP Users,

To add to the above question, I would like to extract the screened ion potential V(r) or V(q) from the POTCAR (PBE-GGA). I'm assuming that the pspotential section of the POTCAR (323 entries) is what I need. I'm also assuming that the units are in Rydberg/au. Is there a reference that describes what x-axis values correspond to these entries?

Thanks,

Vahid
Last edited by Vahid Askarpour on Sat Feb 11, 2012 10:56 pm, edited 1 time in total.

Vahid Askarpour
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Posts: 29
Joined: Sat Sep 27, 2008 5:35 pm
Location: Halifax, Canada

pseudopotentials

#3 Post by Vahid Askarpour » Tue Feb 14, 2012 8:50 pm

Dear VASP Users,

I would really appreciate any input you may have to the above questions.

Vahid
Last edited by Vahid Askarpour on Tue Feb 14, 2012 8:50 pm, edited 1 time in total.

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