[Pw_forum] About format in Spin Orbit calculations
guzmanar at cab.cnea.gov.ar
Wed Apr 29 20:24:43 CEST 2015
Dear Users and Owners.
Recently I started to use QE to calculate system with spin polarization
and spin orbit coupling. My question is:
if starting_magnetization(i)=0.2. What is the direction of the
could I set the axis of the magentization in the input file?
And in the output file I have the following sentences:
atom number 25 relative position : 1.2829 14.3906 8.5693
charge : 3.017831
magnetization : 0.000002 -0.000073 0.030820
magnetization/charge: 0.000001 -0.000024 0.010213
polar coord.: r, theta, phi [deg] : 0.030820 0.135780 -88.293801
I have three values for the magnetization but I don't know what is the
direction of each component, maybe in this example (mx,my,mz) =
(0.000002 , -0.000073 , 0.030820)
Thanks for your attention.
More information about the users