SCP_NDDO

LS laksh... at gmail.com
Wed Aug 24 17:59:58 CEST 2011


Thank you!

On Aug 24, 7:19 am, hut... at pci.uzh.ch wrote:
> Hi
>
> SCP-NDDO needs a special set of parameters and currently this
> is only available for O and H. Combining SCP with any other
> NDDO parametrization will not work.
>
> regards
>
> Juerg
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich               E-mail:  hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
>
> To: cp2k <cp... at googlegroups.com>
> From: LS
> Sent by: cp... at googlegroups.com
> Date: 08/23/2011 08:48PM
> Subject: [CP2K:3451] SCP_NDDO
>
> Hi,
>
> I have a problem with a calculation involving SCP_NDDO. I find that
> the calculations run perfectly when the system is water but with any
> other system that I have tried (systems containing carbon or sodium),
> I seem to run into a NaN error for the SCP kernel energy. The relevant
> parts of the input are as follows:
>
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>    LSD
>     &QS
>       METHOD MNDO
>    &SE
>     ANALYTICAL_GRADIENTS F
>     SCP T
>     PERIODIC NONE
>    &END SE
>    &END QS
>     &SCF
>      &OUTER_SCF
>         TYPE SCP
>         EPS_SCF 1.0E-8
>         MAX_SCF 30
>       &END OUTER_SCF
>     EPS_SCF 1.0E-8
>     MAX_SCF 500
>       SCF_GUESS atomic
>       &OT ON
>        MINIMIZER DIIS
>        PRECONDITIONER FULL_ALL
>        SCP_NDDO T
>        &END OT
>       &PRINT
>        &DETAILED_ENERGY
>          &EACH
>             QS_SCF 1
>          &END EACH
>        &END DETAILED_ENERGY
>       &END PRINT
>     &END SCF
>   &END DFT
>   &SUBSYS
>     &CELL
>       PERIODIC NONE
>       ABC 10.000 10.000 10.000
>     &END CELL
>      &COORD
> Na 0.00000   0.00000   0.000000
> O  0.92195   1.19994   0.000000
> H  1.29058   1.67975  -0.789668
> H  1.29061   1.67973   0.789667
>      &END COORD
>   &END SUBSYS
> &END FORCE_EVAL
>
> Also, another problem is if I use PM6 as the preferred semi-empirical
> method, I obtain a
> "ERROR in ot diis" and "singular diis matrix". Is there any problem
> with the input file? Or is there some other problem? I appreciate any
> kind of help with this issue.
>
> Thanks!
> Best
> LS
>
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