[gpaw-users] Problem with LCAO/dzp and Indium

[Ask Hjorth Larsen]

Hi

On Wed, 8 Dec 2010, Kristen Kaasbjerg wrote:

> Jens Jørgen Mortensen wrote:
>> On Fri, 2010-12-03 at 10:16 +0100, Kristen Kaasbjerg wrote:
>>
>>> Hi
>>>
>>> I have bumped into problem when using the LCAO mode with
>>> a dzp basis for InAs. I get the following error message when trying to
>>> run a calculation:
>>>
>>
>> The problem is that the polarization function is of f-type.  Try with dz
>> basis or add "--gpaw=fprojectors=True" on the command line.
>>
>> Jens Jørgen
>>
>>
> Thanks, the command line option cured my problem.
>
> Should one be careful when using a basis with f-type polarization function ?
>
> Kristen

Back when we tested the basis functions we did not test those.  Assuming 
that --gpaw=fprojectors=True actually works, you wouldn't have to be 
*careful*.  But nobody knows whether the f polarization function helps 
very much as we only tested the elements in the p and d blocks.  Thus it 
might be a good idea to see how much the polarization function reduces the 
energy, and whether that amount can be improved by e.g. reducing its 
cutoff.

Regards
Ask