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

Rizwan Nabi rizwan... at gmail.com
Mon Apr 30 17:57:40 UTC 2018

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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