[gpaw-users] Setup generation for rare-earth metals

Ask Hjorth Larsen askhl at fysik.dtu.dk
Wed Dec 21 15:19:40 CET 2011


On Wed, 21 Dec 2011, Ask Hjorth Larsen wrote:

> On Wed, 21 Dec 2011, Jens Jørgen Mortensen wrote:
>
>> On 21-12-2011 14:28, Lars Smykalla wrote:
>>> Is there maybe also a new version of the basis set generator for the
>>> lcao-mode which works with rare-earth metals?
>>
>> No.
>>
>> Jens Jørgen
>
> If the setup generator works with rare earths, it can probably be scripted
> in Python.  Unless something goes wrong with the high-l spherical
> harmonics.
>
> Regards
> Ask

(By "it" I mean basis set generation.)


More information about the gpaw-users mailing list