Subsection FORCES of section PRINT

[Victoria Morad]

Hello everyone,

I am using cp2k 5.2.1 installed and compiled through homebrew. I am trying to use it with phonopy to get phonon spectra according to this tutorial (https://www.cp2k.org/exercises:2017_uzh_cmest:phonon_calculation), but get an error message about unknown subsection. I get that the feature was implemented in cp2k 6.0? Is cp2k 6.0 available?

Best,
Viktoria

[Vladimir Rybkin]

Dear Victoria,

the &PRINT section can appear in various parts of the input (essentially every module has its own &PRINT as one can print numerous properties). Thus, you could be more specific with your error. Attaching an input and an output files greatly simplifies the affair. Most likely, it has nothing to do with Phonopy but rather a section in the wrong place or a lacking &END.

Yours,

Vladimir  

среда, 6 июня 2018 г., 10:15:37 UTC+2 пользователь Victoria Morad написал:

[Victoria Morad]

Dear Vladimir,

section &PRTIN is in &DFT section. Input and output attached. Output:

Possible matches for unknown subsection 

 FORCES

   subsection FORCES in section %__ROOT__%MOTION%PINT%HELIUM%PRINT score:  54

   subsection FORCES in section %__ROOT__%MOTION%PRINT score:  54

   subsection FORCES in section %__ROOT__%FORCE_EVAL%EIP%PRINT score:  54

   subsection FORCES in section %__ROOT__%FORCE_EVAL%PRINT score:  54

   subsection FORCE_MIXING_LABELS in section %__ROOT__%MOTION%PRINT score:  21

 *******************************************************************************

 *   ___                                                                       *

 *  /   \                                                                      *

 * [ABORT]                                                                     *

 *  \___/               unknown subsection FORCES of section PRINT             *

 *    |                                                                        *

 *  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

--------------------------------------------------------------------------

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.

--------------------------------------------------------------------------

Best,
Viktoria

середа, 6 червня 2018 р. 10:39:41 UTC+2 користувач Vladimir Rybkin написав:

[Vladimir Rybkin]

Dear Victoria, 

there is no &FORCES section in &DFT&PRINT

If you want to print forces use &FORCE_EVAL&PRINT&FORCES 

Yours,

Vladimir

среда, 6 июня 2018 г., 12:24:08 UTC+2 пользователь Victoria Morad написал:

[Victoria Morad]

Thank you! The input file that I have attached was generated by phonopy.

Best,
Viktoria

середа, 6 червня 2018 р. 17:43:27 UTC+2 користувач Vladimir Rybkin написав:

[siqi tang]

Dear Viktoria,

Sorry to disturb you.

I'm also learning the Phonospectrum calculation using Phonopy with CP2K, in accordance with the case you mentioned. The essentials have been installed well, including Phonopy setup and the cp2k-tools. But when I typed the command "phonopy  --cp2k -c Si.inp -d -dim=="2 2 2", the Phonopy failed to parse the cp2k input file, the erroneous information "ImportError: No module named 'cp2k_input_tools‘” as shown below.

Any useful suggestions are welcome and appreciated.

Thanks and Best Regards,

Siqi