[CP2K:10234] Re: spin polarised calculation with MOF-74

[Fernan Saiz]

Dear both,
Thanks for your sending the links. From what I read in them, I could create
a new type of Fe KIND (named e.g. Fee) by copying the basis sets and the
potentials that I used in the files BASIS_SET AND POTENTIALS and then
assigning the iron mass with the keyword MASS. The next step would be to
assign a quintet spin configuration for each 'Fee' atom with the keywords

&FORCE_EVAL
  &SUBSYS
    &KIND
      &BS
        &ALPHA
          L 4
          N 4
        &END
      &END
    &END
  &END
&END

Do these procedure and keywords look right?

Thanks,

- Fernan

On Mon, Apr 30, 2018 at 6:57 PM, Rizwan Nabi <rizwan... at gmail.com>
wrote:

> You may use Bs section
>
> On Mon, 30 Apr 2018, 22:24 Matt W, <mattwa... at gmail.com> wrote:
>
>> You may want to look at this very recent thread
>>
>> https://groups.google.com/d/msg/cp2k/ugkJLz4PSSI/YW9NGPx9BAAJ
>>
>> On Monday, April 30, 2018 at 5:49:49 PM UTC+1, Fernan Saiz wrote:
>>>
>>> Hi all,
>>> I would like to run spin polarised calculations with a system made of
>>> MOF-74 and a FeO group. In particular, I am interested in studying the
>>> triplet and quintet spin configurations of the Fe atom. However, it is not
>>> clear to me that if I use the keyword MULTIPLICITY 5 to run a quintet
>>> calculation (see attached input files), CP2k would automatically assign
>>> this spin to the Fe atom. This situation is specially problematic as I have
>>> to use a supercell 1x1x2 configuration with at least 36 Fe atoms.
>>> Therefore, I would like to ask if CP2k allows to manually set the spin of
>>> one atom or orbital.
>>>
>>> Best regards,
>>>  - Fernan Saiz, PhD
>>>  Department of Chemistry
>>>  Imperial College London
>>>
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