[CP2K:4996] error in the cp_fm_cholesky_decompose routine while doing a DFTB single point calculation

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

Hi

I would suggest to use another (or no) preconditioner, at least 
to see if this runs through.
Another possibility would be to start with diagonalization (instead
of OT) and only later in the optimization to switch back to OT with
some preconditioner.

regards

Juerg
   
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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: Torstein Fjermestad 
Sent by: cp... at googlegroups.com
Date: 02/27/2014 02:57PM
Subject: [CP2K:4996] error in the cp_fm_cholesky_decompose routine while doing a DFTB single point calculation

Dear all, 

I am trying to do a single point calculation of a zeolite Y structure using DFTB. 
The DFT section of my input file is the following:

  &DFT
    CHARGE 0
    &QS
      METHOD DFTB
      &DFTB
        SELF_CONSISTENT T
        DO_EWALD        T
        DISPERSION      F
        &PARAMETER
          PARAM_FILE_PATH /<some_path>/dftb/parameters/matsci-0-3
          PARAM_FILE_NAME scc_parameter_Y
          UFF_FORCE_FIELD /<some_path>/dftb/parameters/scc/uff_table
        &END PARAMETER
      &END DFTB
    &END QS
    &SCF      
      MAX_SCF 40
      EPS_SCF 1.0E-7
      SCF_GUESS ATOMIC
      &OT
        MINIMIZER DIIS
        N_DIIS 7
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END OT
      &OUTER_SCF
        EPS_SCF 1.0E-7
        MAX_SCF 10
      &END OUTER_SCF
    &end scf
    &poisson
      &ewald
        EWALD_TYPE SPME
        GMAX 25
      &end ewald
    &end poisson
  &END DFT

Right after starting, the calculation ends with the following error message:

*****************************************************************************
 *** 13:36:25 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor ***
 *** 0  err=-300 condition FAILED at line 102                              ***
 *****************************************************************************

The structure of the calculation has previously been optimized with the PBE-D functional, and I therefore doubt that a bad input geometry is the cause of the error. 

I would appreciate suggestions on which parameters to change in order to make the calculation work. 

Thanks in advance for your help. 

Regards,
Torstein Fjermestad


  
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