[CP2K:3451] SCP_NDDO

hut... at pci.uzh.ch hut... at pci.uzh.ch
Wed Aug 24 14:19:10 CEST 2011


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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