Error obtained when adding a BAND_STRUCTURE section in the input

[Cristiana Passiu]

Dear Nico,
thanks a lot for your reply. I checked which version I was using and in 
fact it should be the 2.5.14075.
Do you know if there is a way to modify the input in order to perform the 
same task with the version that I'm using?

Many thanks,
Cristiana



Il giorno lunedì 26 giugno 2017 07:16:59 UTC+2, Nico Holmberg ha scritto:
>
> Hi,
>
> K-point functionality is available from CP2K version 4.1 onwards. The 
> output suggests that you are using an older version because the KPOINTS 
> section is not recognized (assuming the section was placed in the correct 
> subsection i.e. FORCE_EVAL&DFT). Your input will only work using the trunk 
> version of CP2K (the section related to band_structure printing has been 
> moved since version 4.1.). 
>
> BR,
>
> Nico
>
> sunnuntai 25. kesäkuuta 2017 20.53.03 UTC+3 Cristiana Passiu kirjoitti:
>>
>> Dear all,
>> I added the following sections to an energy calculation input in order to 
>> be able to plot the band structure:
>>
>>     &KPOINTS
>>
>>       SCHEME MONKHORST-PACK 3 3 1
>>
>>       SYMMETRY OFF 
>>
>>       WAVEFUNCTIONS REAL
>>
>>       FULL_GRID .TRUE.
>>
>>       PARALLEL_GROUP_SIZE  0
>>
>>     &END KPOINTS
>>
>>
>>     &PRINT
>>
>>      &BAND_STRUCTURE
>>
>>       ADDED_MOS 2
>>
>>       FILE_NAME band.bs
>>
>>       &KPOINT_SET
>>
>>           UNITS CART_BOHR ! work around a bug in CP2K, should be B_VECTOR
>>
>>           SPECIAL_POINT 0.0   0.0   0.0
>>
>>           SPECIAL_POINT 1./2. 0.0   0.0
>>
>>        NPOINTS 5
>>
>>       &END KPOINT_SET
>>
>>      &END BAND_STRUCTURE
>>
>>     &END PRINT
>>
>>
>> The calculation was immediately terminated, and I obtained an empty 
>> output and the error message below. Do you know what could be wrong?
>>
>>
>> Many thanks,
>>
>> Cristiana
>>
>>
>>  ***********************************************************************
>>
>>  *** 13:34:23 ERRORL2 in input_parsing:section_vals_parse :: unknown ***
>>
>>  *** subsection KPOINTS of section DFT                               ***
>>
>>  ***********************************************************************
>>
>>
>>
>>  ***********************************************************************
>>
>>  *** 13:34:23 ERRORL2 in input_parsing:section_vals_parse :: unknown ***
>>
>>  *** subsection BAND_STRUCTURE of section PRINT                      ***
>>
>>  ***********************************************************************
>>
>>
>>  
>>
>>  Looking for words in the input similar to the unknown: 
>>
>>    'BAND_STRUCTURE'
>>
>>
>>               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
>>
>
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