[CP2K:3903] Problem with singlet and triplet state calculation with CP2K
bharats... at gmail.com
Fri Jul 6 12:49:14 UTC 2012
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
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.
> 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
> > small system. I calculated the singlet and triplet for ZnO. Finally I
> > found the SAME ENERGY AND BOND LENGTH. It seems that there is no
> > between MULTIPLICITY 1 and 3 for this system. I have posted my INPUT
> > 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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