[CP2K:6506] SCF always not converged in molecule that has ionic interaction (running QMMM)

[hut... at chem.uzh.ch]

Hi

yes, without more information it is difficult/impossible to help.

But, use SCF_GUESS ATOMIC if possible
     use PRECONDITIONER FULL_ALL
     use MINIMIZER CG
     use LINESEARCH 3PNT
     use OUTER_SCF in order to restart the preconditioner
         use MAX_SCF 15 in the SCF and OUTER_SCF sections

these settings are conservative and can be used for cases that
show slow or now convergence, but they are not optimal for
speed in cases the wavefunction converges easily.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
From: Linda Sundarti 
Sent by: cp... at googlegroups.com
Date: 05/13/2015 07:58PM
Subject: [CP2K:6506] SCF always not converged in molecule that has ionic interaction (running QMMM)


Hello
 everybody..
I have a problem when running my model in QMMM. 
My model consist of two 
molecule that connected by ionic interaction, whereas I have used LSD 
parameter in my file input. 
This is some part of my file input :


 &DFT
    BASIS_SET_FILE_NAME gth_basis_sets
    POTENTIAL_FILE_NAME gth_potentials
    LSD
    &MGRID
      CUTOFF 500
      REL_CUTOFF 50
    &END MGRID
    &QS
        EPS_DEFAULT 1.0E-12
      WF_INTERPOLATION PS
      EXTRAPOLATION_ORDER 3
    &END QS
   &SCF
      SCF_GUESS RANDOM
      &OT ON
        MINIMIZER DIIS
      &END OT
      &PRINT
        &RESTART OFF
        &END
      &END
    &END SCF

Please help me...
Thanks...




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