[CP2K:3905] Problem with singlet and triplet state calculation with CP2K
zamaa... at gmail.com
Fri Jul 6 14:56:13 CEST 2012
My guess is the input is expecting something like
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.
>> 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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