QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on March 22, 2014, 06:56

Title: DFT queries
Post by: GJK on March 22, 2014, 06:56

Hi,

In the pseudopotential we have NC-FHI and NC-HGH when to select FHI and when to select HGH

Title: Re: DFT queries
Post by: Anders Blom on March 22, 2014, 23:55

I recommend sticking with FHI for now. We introduced the HGH potentials in particular because they had semicore states for some elements (see e.g. http://quantumwise.com/publications/tutorials/mini-tutorials/141) but some other elements the basis sets associated with the HGH potentials are not as good as those for FHI.

In ATK 2014 we are introducing a big set of new pseudopotentials and basis sets though

Title: Re: DFT queries
Post by: GJK on March 26, 2014, 17:50

Thank you Mr.Blom.Could you give me the expansion for NC-FHI & NC-HGH

Title: Re: DFT queries
Post by: GJK on March 28, 2014, 19:25

Quote from: GJK on March 26, 2014, 17:50

Thank you Mr.Blom.Could you give me the expansion for NC-FHI & NC-HGH

Title: Re: DFT queries
Post by: Anders Blom on March 29, 2014, 00:36

Expansion? Of the abbreviations? NC=norm-conserving, FHI=Fritz Haber Institute, these pseudopotentials come from there and their code, HGH=Hartwigsen-Goedeker-Hutter (cf. Theor. Chem. Acc. 114, 145 (2005)).

Also see http://www.abinit.org/downloads/psp-links