unknown keyword NMR calculations

[Tobias Kraemer]

Dear all,


I am trying to run some test nmr calculations using CP2K 2.6, but it 
appears that some keywords in the
LINRES section are not being recognized (I did a quick check with cp2k -c), 
see below. These lines are
taken directly from some example files from a workshop, and likewise these 
keyword appear in an NMR
talk by Marcella Ianucci. Just wondered if these were currently not 
implemented? There are alternative 
input sections amongst the template files which don't feature these 
keywords, like the one below.
I wonder if this would equally do the job?? 


 


 &PROPERTIES

    &LINRES

       &LOCALIZE

         MAX_ITER 1

         METHOD CRAZY

       &END

       PRECONDITIONER FULL_ALL

       EPS 1E-6

       MAX_ITER 1000

       &CURRENT

         GAUGE ATOM

         ORBITAL_CENTER COMMON

      &END CURRENT

       &NMR

         INTERPOLATE_SHIFT T

      &END

    &END

  &END
 
I have attached my input file, and would appreciate if someone could have a 
quick look and comment on it.

Thanks in advance !!

Best

Tobias



This is the error output from the input check

 ************************************************************************
 *** 14:08:59 ERRORL2 in input_parsing:section_vals_parse :: found an ***
 *** unknown keyword OPT_METHOD in section LINRES                     ***
 ************************************************************************


 ************************************************************************
 *** 14:08:59 ERRORL2 in input_parsing:section_vals_parse :: found an ***
 *** unknown keyword LINESEARCH in section LINRES                     ***
 ************************************************************************


 ************************************************************************
 *** 14:08:59 ERRORL2 in input_parsing:section_vals_parse :: found an ***
 *** unknown keyword MAX_SCF in section LINRES                        ***
 ************************************************************************





Dr. Tobias Kraemer

Research Associate

Institute of Chemical Sciences

School of Engineering & Physical Sciences

Heriot-Watt University 

Edinburgh EH14 4AS

United Kingdom

email: t.kr... at hw.ac.uk

phone: +44 (0)131 451 3259

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