[CP2K:5609] Re: Bulk Nickel (and possibly other newbie questions)

Ralph Koitz ralph... at gmail.com
Thu Aug 21 08:19:29 CEST 2014


Hi,

I tried to calculate a single Ni atom (PBE, dzvp-molopt, 500 Ry cutoff). It
works for both MULTIPLICITY 1 and MULTIPLICITY 3, although the latter
doesn't seem to converge with the parameters I'm using.

You mentioned that your calculation crashes... Do you get any kind of error
message? How far does it go?

Best,
rk


On Wed, Aug 20, 2014 at 10:28 PM, Alex <nedo... at gmail.com> wrote:

> Thanks for the reply, but please read my entire post above.
>
>
> On Wednesday, August 20, 2014 11:22:00 PM UTC-6, Sharma SRK Chaitanya
> Yamijala wrote:
>
>> Hi,
>> It seems you have given MULTIPLICITY = 2, in your input. Try with '1'.
>>
>>
>>
>>
>>
>>
>>
>>
>> ********************************************************
>> *Chaitanya Sharma,*
>> *Prof. Pati'*s group,
>> Chemistry and Physics Materials unit,
>> JNCASR, BANGLORE,
>> Lab:: (080-2208) 2581, 2809
>> https://sites.google.com/site/sharmasrkcyamijala/
>> *********************************************************
>>
>>
>> On Thu, Aug 21, 2014 at 5:31 AM, Alex <ned... at gmail.com> wrote:
>>
>>>  Okay, this is a bit weird. Just for testing, I decided to get the
>>> total self-energy for Ni, just one atom in vacuum following Ralph's
>>> suggestions.
>>>
>>> ***
>>> &KIND Ni
>>>       ELEMENT   Ni
>>>       BASIS_SET DZVP-MOLOPT-SR-GTH
>>>       POTENTIAL GTH-PBE-q18
>>>     &END KIND
>>>     &CELL
>>>       A     10.00000    0.000000    0.000000
>>>       B     0.000000    10.00000    0.000000
>>>       C     0.000000    0.000000    10.00000
>>>     &END CELL
>>>     &COORD
>>>       Ni    0.000000000    0.000000000    0.000000000
>>>     &END COORD
>>>   &END SUBSYS
>>>   &DFT
>>>     BASIS_SET_FILE_NAME  BASIS_SET2
>>>     POTENTIAL_FILE_NAME  GTH_POTENTIALS2
>>>     UKS                  TRUE
>>>     MULTIPLICITY         2
>>>
>>> ***
>>>
>>> The message I get with above is "try a different multiplicity."
>>>
>>> The manual states:
>>>
>>> "MULTIPLICITY {Integer}
>>> Two times the total spin plus one. Specify 3 for a triplet, 4 for a
>>> quartet, and so on. Default is 1 (singlet) for an even number and 2
>>> (doublet) for an odd number of electrons.  [Edit]
>>> This optional keyword cannot be repeated and it expects precisely one
>>> integer."
>>>
>>> Here, we have 28 electrons, but setting multiplicity to 1 is not even an
>>> option, the simulation crashes. Any suggestions?
>>>
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