QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: mark_e on June 3, 2010, 10:36

Title: Using ultrasoft pseudopotentials in ATK
Post by: mark_e on June 3, 2010, 10:36

Just wondering whether it is possible to use ultrasoft pseudopotentials in ATK if they are in the upf format?  I know ATK uses the pre-defined norm-conserving pseudopotentials.  I was just wondering whether you can define a custom ultrasoft pseudopotential?

Thanks

Title: Re: Using ultrasoft pseudopotentials in ATK
Post by: Anders Blom on June 3, 2010, 11:10

Nope, sorry, that wouldn't work at all, these are two completely different methods (just sharing the same file format).

Ultrasoft pseudopotentials are however one of the main new features planned for release by February 2011 (fingers crossed, it's a big task!).

Title: Re: Using ultrasoft pseudopotentials in ATK
Post by: mark_e on June 4, 2010, 01:48

Okay thanks for the reply.

Title: Re: Using ultrasoft pseudopotentials in ATK
Post by: Nayab Shiraz on March 13, 2020, 02:58

Hi

I don't see the ultrasoft pseudopotential in version 2019. Has it been included yet or not?

Title: Re: Using ultrasoft pseudopotentials in ATK
Post by: Anders Blom on March 13, 2020, 03:04

Funny to look back at old comments - no, we didn't include USPP yet, but instead we now have PAW in our (relatively new) plane-wave code.