[Pw_forum] magnetic moment and SOC

Sohail Ahmad sohailphysics at yahoo.co.in
Sun Nov 9 14:12:10 CET 2014


Dear QE users
I wish to use spin orbit correction band gap determination.What i understood from literature that i must use FULLY RELATIVISTIC pseudopotentialand should use noncolin and lspinorb must be true,,,,,,starting magnetization must be other than zero
May i put any number for magnetization or any fixed number (how to calculate) according to sytem .
My second question (for other system)-- how to calculate the magnetic moment of a system using QE
Thanks
SohailKing khalid UniversitySaudi Arabia
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20141109/25e25d62/attachment.html>


More information about the users mailing list