Dear Expertise,
I tried to perform SOC + magnetic calculations using quantum espresso.
In case of Ferromagnetic calculations, I got the following magnetization,
total magnetization = 3.82 Bohr mag/cell
absolute magnetization = 4.25 Bohr mag/cell
However, in the FM+SOC, the magnetization results for the final structure is,
total magnetization = 0.00 0.00 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
Can anyone suggest to me why my system is converging to non magnetic case?
Thanks in advance
For SOC calculations using QE, make sure to use fully relativistic pseudo potentials containing the d or f orbitals causing magnetization. The input also should include these parameters (assuming the magnetic moments are on atomic type 1 and along the z-direction):
noncolin = .true. ,
lspinorb = .true. ,
starting_magnetization(1) = 1
angle1(1) = 0
angle2(1) = 0
Dear Mohammad Saeed Bahramy
Thanks for your reply..
The input in my FM+SOC case is,
ibrav = 2,
celldm(1) = 12.6210,
nat = 3,
ntyp = 3,
ecutwfc = 80,
occupations='smearing',
smearing='mv',
degauss=0.025,
starting_magnetization(1) = 1,
angle1(1)=0,
angle2(1)=0,
noncolin= .TRUE.,
lspinorb= .TRUE.,
But my magnetization is still zero.
How about your pseudopotential? Have you checked if it is fully relativistic and for the atomic type 1 contains the d (or f) orbitals necessary for stabilizing the magnetization you're looking for?
Dear Mohammad Saeed Bahramy
I have used fully relativistic pseudopotential that contains d orbitals as suggested by you.
But the problem still persists.
Dear Neeta Bisht
,Thanks for your reply.
When I use tot_magnetization tag following error occurs:
" tot_magnetization requires nspin=2"
But in non-colliner case nspin cannot be 2.
Megha Goyal
Out of curiosity, are you sure the atomic type (1) in your input file is the magnetic centre?
Megha Goyal I see. I very much suspect that the problem is in your Gd pseudopotential. The magnetisation you're expecting is from 4f orbitals of Gd (not d orbitals). If you treat them as core states and not include them in your calculations, you can not get any magnetic order. Please make sure they are included in the Gd pseudopotential.
Dear Mohammad Saeed Bahramy
Thanks for your suggestion. It worked for me.
The pseudopotential I was using did not include the 4f electrons which were responsible for the magnetization in my compound. So, I got the desired magnetic field by changing the pseudopotential for Gd.
Megha Goyal will you please tell me finally which pseudopotential worked for you. I am also working on same system but I cant find f contribution in any pseudopotential available.
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