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

Alex nedo... at gmail.com
Thu Aug 21 22:38:25 CEST 2014


Today, I tried with '1' and it converged, but the total force is nonzero at 
the end. My cutoff was at 300 Ry, so I am trying with 500 now. So far, it's 
been about an hour on two xeon cores and not a single energy update. The 
tail -f .out file just reads

...
 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy   
 Change
  
------------------------------------------------------------------------------


On Thursday, August 21, 2014 12:19:52 AM UTC-6, Ralph wrote:
>
> 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 <ned... at gmail.com <javascript:>> 
> 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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>
>
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