GW Band strucure calcul Help me please to understand this errer message and how to solve it

Ahmed bowba Sidi

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Oct 27, 2023, 9:39:10 AM10/27/23

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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.

GW3.inp

Frederick Stein

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Oct 27, 2023, 6:05:04 PM10/27/23

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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

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Oct 28, 2023, 6:38:50 AM10/28/23

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Thank you Frederick for your helpful replay

How can I compile

CP2K

Frederick Stein

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Oct 28, 2023, 7:45:29 AM10/28/23

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Dear Ahmed,

First, download the code (see https://www.cp2k.org/download), then compile the toolchain (run the script /your/cp2k/directory/tools/toolchain/install_cp2k_toolchain.sh) and follow the final instructions of the toolchain script. If you have to rely on the compilers and basic libraries of the cluster/supercomputing maintainers, CP2K requires an Intel or GCC compiler (version 8 onwards). Otherwise, call the toolchain script with the "--install-all" flag. For further help with the toolchain, consult its help by appending the "-h" flag. In case of further issues, ask the google group as certain hardware/software configurations require special treatment. You may also just source the respective generic arch file in the cp2k/arch directory while all required modules are loaded.