Re: Error with “ADDED_MOS” keyword for Mg Energy-Force Calculation

[Marcella Iannuzzi]

Hi,

using k-points is for sure necessary with such a small CELL, however the 
problem with the BASIS SET is not solved.
As Matt pointed out, you need a BASIS SET with more functions, a SZV-GTH is 
not large enough.
Regards
Marcella


On Wednesday, July 19, 2017 at 11:24:50 AM UTC+2, fquesada wrote:
>
> Dear Matt,
> thank you for your response. I included the "KPOINTS" section under "DFT" 
> in my code:
>
> ______________________________________________________________________________
>     &KPOINTS
>       SCHEME MONKHORST-PACK 12 12 8
>     &END KPOINTS
>
> ______________________________________________________________________________
>
> It seems like the problem is still persisting. Do you have any further 
> suggestions how to work around this issue?
> Best,
> Felipe
>
> On Wednesday, July 19, 2017 at 10:14:52 AM UTC+1, Matt W wrote:
>>
>> Hi,
>>
>> with your minimal basis set you do not have any extra orbitals to add. 
>> You need a bigger basis set (and unit cell, or k-points).
>>
>> Matt
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170719/42124bbe/attachment.htm>