[CP2K-user] [CP2K:13767] Phonon spectrum calculation

Tiziano Müller tiziano... at chem.uzh.ch
Fri Aug 14 06:37:07 UTC 2020

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unfortunately a bit outdated.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,

[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
> -- 
> 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 cp... at googlegroups.com 
> <mailto:cp... at googlegroups.com>.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/a02e21bf-91ee-4d20-bd5f-f7455ad278f0o%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/a02e21bf-91ee-4d20-bd5f-f7455ad278f0o%40googlegroups.com?utm_medium=email&utm_source=footer>.

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

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

More information about the CP2K-user mailing list