[CP2K:5607] Re: Bulk Nickel (and possibly other newbie questions)

Alex nedo... at gmail.com
Thu Aug 21 07:28:59 CEST 2014


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'.
>
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> ********************************************************
> *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 <javascript:>> 
> 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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>
>
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