[CP2K-user] BAND_STRUCTURE Keyword

[Pasan Henadeera]

Thank you

On Thursday, June 24, 2021 at 12:20:54 PM UTC+5:30 Dmitry Ryndyk wrote:

> https://www.cp2k.org/exercises:2018_uzh_cmest:band?s[]=band&s[]=structure
> it is better, but may be also outdated.
> Take the script from
> https://github.com/cp2k/cp2k-output-tools 
> Dmitry Ryndyk schrieb am Donnerstag, 24. Juni 2021 um 08:46:12 UTC+2:
>
>> 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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