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

SRKC Sharma Yamijala sharma... at gmail.com
Thu Aug 21 07:21:18 CEST 2014


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 <nedo... 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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