Page 1 of 1

pseudopotentials

Posted: Fri Feb 10, 2012 10:10 pm
by snow
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

pseudopotentials

Posted: Sat Feb 11, 2012 10:56 pm
by Vahid Askarpour
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

pseudopotentials

Posted: Tue Feb 14, 2012 8:50 pm
by Vahid Askarpour
Dear VASP Users,

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

Vahid