Phonon spectrum calculation

[siqi tang]

Dear CP2K developer,

I'm learning how to calculate phonon spectrum using CP2K and phonopy in accordance with the demo (https://www.cp2k.org/exercises:2017_uzh_cmest:phonon_calculation). The required essentials including Phonopy package and CP2K_tools can be installed well, but when I type the command "phonopy --cp2k -c Si.inp -d --dim="2 2 2"", the erroneous information shown in the attached image appears,resulting in the failure of parsing the CP2k input file by phonopy. Please help check this issue and any useful instruction is highly appreciated. Thanks.

Best,

Siqi

[Tiziano Müller]

Dear Siqi,

as described in http://phonopy.github.io/phonopy/install.html you need
to install the cp2k-input-tools [1] for CP2K support in phonopy.

The instructions in
https://www.cp2k.org/exercises:2017_uzh_cmest:phonon_calculation are
unfortunately a bit outdated.

Best regards,
Tiziano

[1] https://pypi.org/project/cp2k-input-tools/

On 8/12/20 12:15 PM, siqi tang wrote:
> Dear CP2K developer,
>
> I'm learning how to calculate phonon spectrum using CP2K and phonopy in
> accordance with the demo
> (https://www.cp2k.org/exercises:2017_uzh_cmest:phonon_calculation). The
> required essentials including Phonopy package and CP2K_tools can be
> installed well, but when I type the command "phonopy --cp2k-cSi.inp

> -d--dim="2 2 2"", the erroneous information shown in the attached image

> appears,resulting in the failure of parsing the CP2k input file by
> phonopy. Please help check this issue and any useful instruction is
> highly appreciated. Thanks.
>
> Best,
>
> Siqi
>

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--
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano...@chem.uzh.ch