[CP2K:2699] Re: single point problem

[Teodoro Laino]

alican wrote:
> Hello again..
>
> The problem still exists on two cases.
>
> 1) The program claims my molecule to have odd number of electrons, so
> that I have to use LSD command, which actually ruins the job for me.
> Why does cp2k claim my molecule to have odd number of electrons,
> whereas no such problem exists in any other programs?
>   

First check that the geometry is really correct. Are you including all 
atoms?
Second, is your system charged?

CP2K just does its job.. are you sure all other codes behave correctly? 
and rather they do not do for you an unrestricted calculations without 
complaining?

Triple check this issue..
> Again, my molecule is http://www.2shared.com/file/a81wGuji/dene.html
> .
>
> 2) Even if it has odd number of electrons, why the job is not working
> properly? Unlike other problems I encounter, program just stops at
> the
>   

It is not working properly because you have a cell of 50.0 Angstrom 
(cube) and you have a cutoff of 158 (do you have an idea of the amount 
of memory that you are allocating?!)
Now having said that SE does not need employ grids (unless you need to 
dump CUBE files) why are you using this cutoff?
Is there any reason for that?

Teo
>  2D_MC| Monte Carlo annealing to optimize the distribution_2d
>  2D_MC| Number of
> moves                                                   400000
>  2D_MC| Number of annealing
> cycles                                            10
>  2D_MC| Number of reduction steps per
> cycle                                    5
>  2D_MC| Reduction factor per step
> 0.8000000000
>  2D_MC| Termination tolerance
> 0.0200000000
>  2D_MC| Maximum temperature
> 0.5000000000
>  2D_MC| Swap probability
> 0.9000000000
>  2D_MC| Number of processor
> rows                                               1
>  2D_MC| Number of processor
> cols                                               1
>  2D_MC| Number of
> elements                                                  5481
>  2D_MC| What do we minimize
> SMALLEST MAXIMUM
>  2D_MC| Cost of optimal
> distribution                                    95326371
>  2D_MC| Cost of found
> distribution                                      95326371
>  2D_MC| Difference in
> percent                                                  0
>
> stage and gives no error to trace anyway. The same script without LSD
> command works properly for many other calculations but I think I
> unfortunately could not understand its usage, how to do so and why to
> do so.. I would be very happy if you could help me. My script is
>
> &GLOBAL
>  PROJECT dene
>  RUN_TYPE ENERGY
>  PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
>  METHOD Quickstep
>  &DFT
>   LSD
>    &MGRID
>      CUTOFF 158
>    &END MGRID
>    &QS
>      METHOD PM3
>        &SE
>        &COULOMB
>          CUTOFF [angstrom]  50.0
>        &END
>        &EXCHANGE
>          CUTOFF [angstrom]  50.0
>        &END
>      &END
>    &END QS
>    &SCF
>      SCF_GUESS ATOMIC
>    &END SCF
>  &END DFT
>  &SUBSYS
>    &CELL
>      ABC 50 50 50
>    &END CELL
>    &TOPOLOGY
>      COORDINATE PDB
>      COORD_FILE_NAME dene.pdb
>      CONNECTIVITY OFF
>    &END
>  &END SUBSYS
> &END FORCE_EVAL
>
>   

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