Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.
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Yue-Wen Fang
- Newbie
- Posts: 9
- Joined: Wed Jun 12, 2013 7:13 am
#1
Post
by Yue-Wen Fang » Mon Nov 03, 2014 9:01 am
We installed several versions, recently I found that when treating some psudopotentioals (pps), the job cannot work with vasp 5.2 because
this version requires full pseudpotential generation information
However, vasp
5.3.3 can make it work.
So I asked our head of vasp-group for help and got the latest vasp
5.3.5 with the PAW pps. Its surprising there are four PAW compressed files: potpaw_
PBE, potpaw_P
BE.52, potpaw_
LDA, potpaw_
LDA.52.
My question is could someone tell me
what are the differences between potpaw_
PBE and potpaw_P
BE.52, as well as the differences between potpaw_
LDA, potpaw_
LDA.52? Why the jobs with vasp 5.3.3 show the problem stated above?
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admin
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#2
Post
by admin » Tue Feb 17, 2015 1:16 pm
The older GGA potentials contain the information on the derivative of the electron density.
The newer POTCAR.52s contain not only the first derivative of the kinetic energy density,
but also the second derivative of the electron density. This is necessary when one uses
e.g. meta GGA functionals.