[CP2K-user] BAND_STRUCTURE Keyword

[Dmitry Ryndyk]

The keyword is in another section now. This tutorial is too old. 

he... at gmail.com schrieb am Donnerstag, 24. Juni 2021 um 08:44:16 UTC+2:

> 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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