[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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