[CP2K:3903] Problem with singlet and triplet state calculation with CP2K

[bharat]

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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