[CP2K:3961] linear scaling DFT

[hut... at pci.uzh.ch]

Hi

could it be that your manual and version of CP2K are not in sync? 

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: cp... at googlegroups.com
From: Andreas Funk 
Sent by: cp... at googlegroups.com
Date: 08/03/2012 10:36AM
Subject: [CP2K:3961] linear scaling DFT

Hello,

I have a problem using linear scaling DFT. I get the following error:

 *** unknown subsection LS_SCF of section DFT                        ***
 *

 Looking for words in the input similar to the unknown:
   'LS_SCF'

 CP2K| Abnormal program termination, stopped by process number 13


This is my input (only relevant sections):

&FORCE_EVAL
  METHOD Quickstep
  &DFT
  MULTIPLICITY 1
  CHARGE 0
    &QS
      METHOD GPW
    &END QS
    &LS_SCF
      EPS_FILTER 1.e-8
      EPS_SCF 1.e-7
      MAX_SCF 250
    &END LS_SCF
    &MGRID
      CUTOFF 700.0
      REL_CUTOFF 60.0
    &END MGRID
    &XC
      &XC_FUNCTIONAL
        &PBE
          PARAMETRIZATION revPBE
        &END PBE
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
        POTENTIAL_TYPE pair_potential
        &PAIR_POTENTIAL
          TYPE DFTD3
          VERBOSE_OUTPUT
          PARAMETER_FILE_NAME /opt/rrzk/software/cp2k/2.2.88/cp2k/tests/QS/dftd3.dat
          REFERENCE_FUNCTIONAL PBE
          CALCULATE_C9_TERM
          LONG_RANGE_CORRECTION
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC
    &POISSON
      PERIODIC xy
      POISSON_SOLVER analytic
    &END POISSON
  &END DFT
&END FORCE_EVAL

Any ideas what is going wrong?

Best regards,

Andreas
  
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