spin-orbit coupling of Bi2Te3

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
bioggg
Newbie
Newbie
Posts: 12
Joined: Thu Sep 05, 2013 11:54 pm

spin-orbit coupling of Bi2Te3

#1 Post by bioggg » Fri Dec 27, 2013 4:30 pm

Dear all,

I am trying to reproduce the band structure of Bi2Te3. However, my output magnetizations are zero after relaxation. Would you please help me out?

This is my INCAR file.
PREC = Accurate
ISTART = 0
ICHARG = 2
IBRION = 2
NSW = 30
NELMIN = 5
ISIF = 3
ENCUT = 228
ISMEAR = 0
SIGMA = 0.2
ISPIN = 2
EDIFF = 1.0E-08
EDIFFG = -1.0e-07
IALGO = 38
LREAL = .FALSE.
ADDGRID = .TRUE.
LWAVE = .TRUE.
LCHARG = .TRUE.
LORBIT = 11
NEDOS = 5001
MAGMOM = 0.0 0.0 0.0 2.0 -2.0 (Te1,Te1,Te2,Bi,Bi)
ISYM = -1

THANK YOU So MUCH!
Last edited by bioggg on Fri Dec 27, 2013 4:30 pm, edited 1 time in total.

WolverBean
Newbie
Newbie
Posts: 27
Joined: Wed Dec 28, 2011 7:13 pm

spin-orbit coupling of Bi2Te3

#2 Post by WolverBean » Sun Jan 05, 2014 5:32 am

I have had this problem before too, in a different system. It seems that in antiferromagnetic systems, VASP somehow loses the magnetization information during geometry relaxation. The effect is unpredictable: sometimes it will take 7 or 8 steps, and lose the magnetization on the 9th step. I was able to avoid this problem by using DFT+U, but my system had transition metals to which applying a +U correction made sense. I'm not sure if a +U correction is as meaningful for Bi.
If anyone else has experience with this problem, please chime in!
Last edited by WolverBean on Sun Jan 05, 2014 5:32 am, edited 1 time in total.

bioggg
Newbie
Newbie
Posts: 12
Joined: Thu Sep 05, 2013 11:54 pm

spin-orbit coupling of Bi2Te3

#3 Post by bioggg » Mon Jan 06, 2014 10:55 pm

Thank you so much for sharing your experience. :)
Last edited by bioggg on Mon Jan 06, 2014 10:55 pm, edited 1 time in total.

mickeyshaughnessy
Newbie
Newbie
Posts: 2
Joined: Mon Jan 06, 2014 6:20 pm

spin-orbit coupling of Bi2Te3

#4 Post by mickeyshaughnessy » Tue Jan 07, 2014 12:27 am

You could try relaxing in one step and then running a second calculation with fixed (relaxed) atomic positions. This may not be the lowest energy atomic positions for the antiferromagnetic state, but at least your magnetic moments will be correct.
Last edited by mickeyshaughnessy on Tue Jan 07, 2014 12:27 am, edited 1 time in total.

Post Reply