[CP2K-user] BAND_STRUCTURE Keyword

[Dmitry Ryndyk]

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it is better, but may be also outdated.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
>>>>>
>>>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210623/04d866e5/attachment.htm>