Ce pseudopotential

[zchen10]

Hi, All:
I need a Ce Pseudopotential with 12 (or more) valence electrons. I can find the 58_Ce_pspnc, 58-Ce.GGA.fhi etc from abinit web site. However, these pseudopotential involve only 4 valence electron. How can I create a pseudopotential which satisfy my demand? or where can I find more Ce psedopotential?

Zhifan Chen
Dept. of Physics
Clark Atlanta University
USA

[Alain_Jacques]

Hello Chen,

There are the nice PAW pseudos - 12 valence electrons - from Bernard Amadon and used for his Physical Review B 77, 155104 (2008) paper. They are accessible at http://www.abinit.org/downloads/PAW/MAI ... ATA/058-Ce
And if you want to include more valence, the provided Atompaw input files are a good start to build yours. Run the generator once interactively to input the parameters by hand and you'll find quite easy to modify them. Don't forget to adjust Rpaw.

Kind regards,

Alain

[zchen10]

Dr. Alain:
Thank you very much. It is a very useful information.

Zhifan Chen
Dept of Physics
Clark Atlanta University
USA

[esmaeiln]

Dear Alain,

I tired access to the link of your post, i.e. http://www.abinit.org/downloads/PAW/MAI ... ATA/058-Ce, which redirects me to a webpage that requires login details. Although I have abinit Discussion Forums user and pass but they are not accepted so I am blocked at this stage. Your help is highly appreciated.

Thanks
Esmaeil

[Alain_Jacques]

Dear Esmaeil,

The structure of the site has changed since I replied. You'll find the PAW pseudo at http://www.abinit.org/downloads/PAW2/ATOMICDATA/058-ce/index.html
No login required

Kind regards,

Alain

[esmaeiln]

Dear Alain,

Thank you so much for your reply and updating the link.

Best wishes,

Esmaeil