[Pw_forum] Effective mass calculator

[ulrich.aschauer at dcb.unibe.ch]

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

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SNF Prof. Dr. Ulrich Aschauer
Universität Bern
Departement für Chemie und Biochemie
Freiestrasse 3
CH-3012 Bern
Tel. +41 (0)31 631 5629
ulrich.aschauer at dcb.unibe.ch<mailto:ulrich.aschauer at dcb.unibe.ch>
www.dcb.unibe.ch
Büro: N431
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On 16 Feb 2016, at 09:00, fataneh bostan afroz <fbostanafroz at gmail.com<mailto:fbostanafroz at gmail.com>> 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
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