Fwd: Problem about running cp2k tutorial "How to calculate infrared and Raman spectra from MD"

[Dongshan Wei]

Dear CP2K Experts:

      I'm a new comer to cp2k. This week I'm learning to use cp2k to calculate the vibration spectroscopy of CH3OH molecule by following the cp2k tutorial "How to calculate infrared and Raman spectra from MD with CP2K and TRAVIS" (http://www.cp2k.org/tutorials
). I used the same script with the one offered by the website. But when I run cp2k calcualtion, I always got the following error info. It seems cp2k cannot recognize the subsection "LOCALIZATION". I checked the cp2k input manual and found the "localization" subsection is not contained in CP2K_INPUT / FORCE_EVAL / DFT / PRINT in cp2k v2.6 I installed, but in an old version of v2.3. Is the following information related with the version problem? How to change the script to calculate the vibration spectroscopy in cp2k v2.6?

Thanks!

Dongshan  


  ***********************************************************************
 *** 19:36:11 ERRORL2 in input_parsing:section_vals_parse :: unknown ***
 *** subsection LOCALIZATION of section PRINT                        ***
 ***********************************************************************


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

   keyword EPS_LOCALIZATION in section %__ROOT__%FORCE_EVAL%DFT%XAS%LOCALIZE
   keyword EPS_LOCALIZATION in section %__ROOT__%FORCE_EVAL%DFT%LOCALIZE
   keyword EPS_LOCALIZATION in section %__ROOT__%FORCE_EVAL%PROPERTIES%LINRES%LOCALIZE
   subsection LOCALIZE in section %__ROOT__%FORCE_EVAL%DFT%XAS
   subsection LOCALIZE in section %__ROOT__%FORCE_EVAL%DFT
   subsection LOCALIZE in section %__ROOT__%FORCE_EVAL%PROPERTIES%LINRES
   subsection MOTION in section %__ROOT__
   enum LOW in section %__ROOT__%GLOBAL for keyword PRINT_LEVEL
   enum LOW in section %__ROOT__%GLOBAL for keyword IOLEVEL
   enum LOW in section %__ROOT__%GLOBAL%TIMINGS for keyword _SECTION_PARAMETERS_
   enum LOW in section %__ROOT__%GLOBAL%REFERENCES for keyword _SECTION_PARAMETERS_
   enum LOW in section %__ROOT__%GLOBAL%PROGRAM_RUN_INFO for keyword _SECTION_PARAMETERS_
   enum LOW in section %__ROOT__%GLOBAL%PRINT for keyword _SECTION_PARAMETERS_
   enum LOW in section %__ROOT__%TEST%GRID_INFORMATION for keyword _SECTION_PARAMETERS_
   enum LOW in section %__ROOT__%TEST%PROGRAM_RUN_INFO for keyword _SECTION_PARAMETERS_

              CP2K failed to parse the input file.
              A full description of the input for this CP2K version
              can be generated using:

              cp2k.sopt --html-manual

              The manual for the latest version of CP2K is online available:

              http://manual.cp2k.org/trunk

              If this input was an input of a previous version
              of CP2K, you can try to convert it with --permissive-echo.
              However, this will just ignore the unknown keywords ...

 CP2K| Abnormal program termination, stopped by process number 0

**************************************************************************

--

---------------------------------------------------------

Dongshan Wei, Dr.

Chongqing Institute of Green and Intelligent Technology, CAS

266 Fangzheng Ave, Beibei District, Chongqing 400714, China

Email: ds...@cigit.ac.cn

Phone: (+86) 23-65935641

---------------------------------------------------------

[Dongshan Wei]

Dear CP2K Users:

[M. Brehm]

Dear Dongshan,

according to the manual of the current CP2k version, try to shift the "PRINT" section into the "LOCALIZATION" block, like this:

  &DFT

    &LOCALIZE
      METHOD CRAZY
      MAX_ITER 2000

      &PRINT
        &WANNIER_CENTERS
          IONS+CENTERS
          FILENAME =methanol_wannier.xyz
        &END
      &END  

    &END

  &END


Hofefully this works for you. Unfortunately I currently cannot try this out for myself.

[abdullah azam]

Hi. I have the same problem and same error. advice please 

thanks

ABD