[CP2K-user] BAND_STRUCTURE Keyword

[Pasan Henadeera]

Hi, thanks for the reply. Is it possible to explain what is wrong with the 
script in the tutorial? I keep getting the error as below.

 Possible matches for unknown subsection

 BAND_STRUCTURE

   enum BAND_STRUCTURE in section %__ROOT__%FORCE_EVAL%DFT%TRANSPORT for 
keyword CONTACT_FILLING score:  212
   subsection BAND_STRUCTURE in section %__ROOT__%FORCE_EVAL%DFT%PRINT 
score:  212
   enum BANDED in section %__ROOT__%FORCE_EVAL%DFT%TRANSPORT for keyword 
LINEAR_SOLVER score:  2
   enum BAND in section %__ROOT__%GLOBAL for keyword RUN_TYPE score:  1
   keyword BAND in section %__ROOT__%GLOBAL%PRINT_ELPA%EACH score:  1

 *******************************************************************************
 *   ___                                                                    
   *
 *  /   \                                                                  
    *
 * [ABORT]                                                                  
   *
 *  \___/          unknown subsection BAND_STRUCTURE of section KPOINTS    
    *
 *    |                                                                    
    *
 *  O/|                                                                    
    *
 * /| |                                                                    
    *
 * / \                                              
 input/input_parsing.F:185 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            5 section_vals_parse
            4 section_vals_parse
            3 section_vals_parse
            2 section_vals_parse
            1 read_input
--------------------------------------------------------------------------


Thank you

On Thursday, June 24, 2021 at 12:07:26 PM UTC+5:30 Dmitry Ryndyk wrote:

> https://groups.google.com/g/cp2k/c/wTbTSzJKf_U/m/fIU9trCkAwAJ
>
> Dmitry Ryndyk schrieb am Donnerstag, 24. Juni 2021 um 08:35:41 UTC+2:
>
>>
>> https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/BAND_STRUCTURE.html
>>
>> he... at gmail.com schrieb am Donnerstag, 24. Juni 2021 um 08:22:58 
>> UTC+2:
>>
>>> Hi, 
>>> I tried to follow the given tutorial " exercises:2016_uzh_cmest:band_structure_calculation 
>>> [CP2K Open Source Molecular Dynamics ] 
>>> <https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation>  
>>> " to get the band structure, however the keyword BAND_STRUCTURE used is not 
>>> to be found in the documentation. 
>>>
>>> Also if I try to run the script as is, it prints that the subsection 
>>> BAND_STRUCTURE is unknown. Does this mean that a major change has occurred 
>>> in the code? 
>>> If so what should be the procedure to obtain the band structure using 
>>> CP2K?
>>>
>>>
>>> Thank you
>>>
>>
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