We changed the Fortran code to handle both spin channels at once, to have the output for our needs, and to handle the chemical potential correctly, it needs to change with temperature the same way for both spin channels, otherwise the compound would charge itself at T>0 (it might be that the behaviour of the chemical potential with T is now implemented in the later versions of Boltztrap, but I had no time to check).
if you know Fortran then you can do such changes by yourself Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von emami seyyed amir abbas [a.a.em...@birjand.ac.ir] Gesendet: Samstag, 28. November 2015 18:29 An: email@example.com Betreff: [Wien] spin-polarize BoltzTraP Dear users I am trying to obtain transport properties of a half metal by Boltztrap. As it has been reported in the following article J. Phys. D: Appl. Phys. 42 (2009) 084003 (11pp) for this calculation, they used a modified Boltztrap code to handle both spin up and dn simultaneously. Now i am wondering how can i do this? Thank you in advance for any help you can provide _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html