Hello
i am working by abinit and going to calculate polarization but i have a lot of problem by potention of atoms,i can't find psedopotention for CdTeCdSe in psps_for_tests,please help me to write files file.
thankyou very much.
[Answered] How can i find pseuodopotention for some atom?
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david.waroquiers
- Posts: 138
- Joined: Sat Aug 15, 2009 12:45 am
Re: How can i find pseuodopotention for some atom?
Hello,
You can find norm-conserving pseudopotentials at the following webpage : http://www.abinit.org/downloads/psp-links/pseudopotentials
The LDA Troullier Martins, LDA HGH, LDA from FHI, GGA from FHI pseudos are all available for Cd, Te and Se.
If you would like to work with PAW pseudopotentials, you could try to generate your PAW datasets by your own with AtomPAW (http://www.abinit.org/downloads/PAW/AtomPAW2Abinit-Manual-html/AtomPAW2Abinit2.htm).
David
You can find norm-conserving pseudopotentials at the following webpage : http://www.abinit.org/downloads/psp-links/pseudopotentials
The LDA Troullier Martins, LDA HGH, LDA from FHI, GGA from FHI pseudos are all available for Cd, Te and Se.
If you would like to work with PAW pseudopotentials, you could try to generate your PAW datasets by your own with AtomPAW (http://www.abinit.org/downloads/PAW/AtomPAW2Abinit-Manual-html/AtomPAW2Abinit2.htm).
David