[CP2K-user] Linking with BoltzTraP2
Pasan Henadeera
henad... at gmail.com
Mon Jun 14 13:57:35 UTC 2021
Dear all,
I recently came across the BoltzTraP2 software "IMC : BoltzTraP2
(tuwien.ac.at)
<https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap2/>"
which seems to be capable of evaluating the Seebeck coefficient using
results provided by other DFT software packages. However, even though a
tutorial to link BoltzTraP with Siesta is available "siesta · Wiki · Jesús
Carrete Montaña / BoltzTraP2 · GitLab
<https://gitlab.com/sousaw/BoltzTraP2/-/wikis/siesta>", I could not figure
out a way to use CP2K. Has anyone done this before? Are there any
alternatives to obtain the Seebeck coefficient and the electrical
conductivity?
Thank you
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