[CP2K-user] [CP2K:19441] Re: GW Band strucure calcul Help me please to understand this errer message and how to solve it

[Frederick Stein]

 Dear Ahmed,

The BANDSTRUCTURE section is only available in the CP2K trunk (see
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/BANDSTRUCTURE.html 
for the current manual and
https://manual.cp2k.org/cp2k-2023_2-branch/index.html for the manual of 
version 2023.2). If you want to use this section, you will have to compile 
CP2K yourself from the master trunk.

HTH

Frederick 

Ahmed bowba Sidi schrieb am Freitag, 27. Oktober 2023 um 15:39:10 UTC+2:

> Hill 
> please help me to solve this proble
> Possible matches for unknown subsection 
>
>  BANDSTRUCTURE
>
>    subsection FIT_CHARGE in section %__ROOT__%FORCE_EVAL%PROPERTIES score: 
>  100
>    enum BAND_STRUCTURE in section %__ROOT__%FORCE_EVAL%DFT%TRANSPORT for 
> keyword CONTACT_FILLING score:  99
>    subsection BAND_STRUCTURE in section %__ROOT__%FORCE_EVAL%DFT%PRINT 
> score:  99
>    subsection LINRES in section %__ROOT__%FORCE_EVAL%PROPERTIES score:  99
>    subsection ATOMIC in section %__ROOT__%FORCE_EVAL%PROPERTIES score:  99
>
>
>  *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/         unknown subsection BANDSTRUCTURE of section PROPERTIES   
>     *
>  *    |                                                                   
>      *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                               
> input/input_parsing.F:187 *
>
>  *******************************************************************************
>
>
>  ===== Routine Calling Stack ===== 
>
>             4 section_vals_parse
>             3 section_vals_parse
>             2 section_vals_parse
>             1 read_input
> --------------------------------------------------------------------------
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
> with errorcode 1.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/e3f3d9b6-5dca-4c2c-bc0d-7302ea919252n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231027/e047c617/attachment.htm>