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

bharat bharats... at gmail.com
Fri Jul 6 16:17:55 CEST 2012


Dear Zamaan,

Thank you very much...

The calculation runs good, however I did not get the consistent results but 
I found the differences in the results.

do you have any Idea why i did not get the Net charge ZERO? My system is 
ZnO. I have calculated using gaussian, I found that total charge is zero.
I got the WARNING MESSAGE TOO...

*** 10:00:34 WARNING in qs_scf_post_se:qs_scf_post_charges err=-1000  ***
 *** UNIMPLEMENTED, MULLIKEN charges not validated for Semi-Empirical  ***
 *** calculations!! 

MULLIKEN POPULATION ANALYSIS

 # Atom  Element  Kind  Atomic population (alpha,beta)   Net charge  Spin 
moment
      1     Zn       1           1.512894     0.564879    -0.077773     
0.948016
      2     O        2           3.893156     2.841647    -0.734803     
1.051508
 # Total charge and spin         5.406050     3.406526    -0.812576     
1.999524



On Friday, July 6, 2012 8:56:13 AM UTC-4, Zamaan wrote:
>
> 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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