[CP2K:3905] Problem with singlet and triplet state calculation with CP2K

Zamaan Raza zamaa... at gmail.com
Fri Jul 6 14:56:13 CEST 2012


My guess is the input is expecting something like

&DFT
  UKS T
  MULTIPLICITY 1
  ...

Did you include the logical after "UKS"? Other than that, no idea, sorry.

On Fri, Jul 6, 2012 at 2:49 PM, bharat <bharats... at gmail.com> wrote:
> Dear Zamaan,
>
> I have added the UKS tag but again i got the following error message...
>
> *
>  *** 08:48:18 ERRORL2 in cp_parser_methods:parser_get_logical err=-300  A
> ***
>  *** string representing a logical object was expected, found
> ***
>  *** <SPIN_POLARIZED>file:'zno.inp' line:     5 col:    2
> ***
>  *** chunk:'SPIN_POLARIZED'
> ***
>  *
>
>  Looking for words in the input similar to the unknown:
>    'No info available yet, we will keep you informed.'
>
>  CP2K| Abnormal program termination, stopped by process number 1
>
>
>
> On Friday, July 6, 2012 8:23:50 AM UTC-4, Zamaan wrote:
>>
>> It looks like you need to add the UKS keyword in the DFT section.
>>
>> http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#desc_UKS
>>
>> On Fri, Jul 6, 2012 at 2:22 PM, bharat <bharats... at gmail.com> wrote:
>> > ear Experts,
>> >
>> > I am new to CP2K. I am testing my calculation accuracy in the CP2K for
>> > the
>> > small system. I calculated the singlet and triplet for ZnO. Finally I
>> > have
>> > found the SAME ENERGY AND BOND LENGTH. It seems that there is no
>> > difference
>> > between MULTIPLICITY 1 and 3 for this system. I have posted my INPUT
>> > file.
>> > Can you please give any IDEA why I got the same result.
>> >
>> > Thank you in advance.
>> >
>> > Sincerey,
>> > Bharat Sharma
>> >
>> >
>> > &FORCE_EVAL
>> >   METHOD Quickstep
>> >   &DFT
>> >     MULTIPLICITY 1  # I have used 3 for triplet state
>> >     &QS
>> >       METHOD MNDO
>> >       &SE
>> >       &END
>> >
>> >     &END QS
>> >     &SCF
>> >       SCF_GUESS ATOMIC
>> >     &END SCF
>> >      &END DFT
>> >   &SUBSYS
>> >     &CELL
>> >       ABC 20.0 20.0 20.0
>> >       PERIODIC NONE
>> >     &END CELL
>> >     &COORD
>> >  Zn                -1.47619650    0.72649572    0.00000000
>> >  O                  0.22380350    0.72649572    0.00000000
>> >     &END COORD
>> >   &END SUBSYS
>> > &END FORCE_EVAL
>> > &GLOBAL
>> >
>> >   PROJECT zno
>> >   RUN_TYPE GEO_OPT
>> > &END GLOBAL
>> >
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