Dear Fataneh, When I did this a while ago I found it easiest to let emc.py generate the stencil grid and copy the relevant part of the KPOINTS file into a pw.x nscf file. After running the nscf you can extract the eigenvalues back into an EIGENVAL formatted file for analysis by emc.py. This last step can be done with the attached script.
Not the most direct and elegant way, but it worked. Best regards, -uli -------------------------------------------------------------- SNF Prof. Dr. Ulrich Aschauer Universität Bern Departement für Chemie und Biochemie Freiestrasse 3 CH-3012 Bern Tel. +41 (0)31 631 5629 [email protected]<mailto:[email protected]> www.dcb.unibe.ch Büro: N431 -------------------------------------------------------------- On 16 Feb 2016, at 09:00, fataneh bostan afroz <[email protected]<mailto:[email protected]>> wrote: Dear I want to calculate Effective mass using quantum espresso. Is it possible to calculate effective mass using Effective mass calculator ( EMC) in quantum espresso such as are implemented for Vasp and CRYSTAL in this link http://afonari.com/emc/? pleas giud me. thank you _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
pw_nscf_2_EIGENVAL.sh.tar.gz
Description: pw_nscf_2_EIGENVAL.sh.tar.gz
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