Re: Error with “ADDED_MOS” keyword for Mg Energy-Force Calculation
marci... at gmail.com
Wed Jul 19 10:25:10 UTC 2017
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.
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:
> 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?
> On Wednesday, July 19, 2017 at 10:14:52 AM UTC+1, Matt W wrote:
>> 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).
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