[QE-users] Fw: Problem with SOC

[David Kostov]

 I am still waiting for a reply for this issue. Thank you in advance.




   ----- Forwarded Message ----- From: David Kostov <dkca at yahoo.com>To: Quantum ESPRESSO Users Forum <users at lists.quantum-espresso.org>Sent: Wednesday, October 30, 2019, 2:43:25 p.m. CSTSubject: Problem with SOC
 Dear QE community
I want to study my FM system with and without SOC included. Thus I tried geometry optimization, vc-relax, for the two cases.
In the FM without SOC, I got the following magnetization. In my system, there are two magnetic atoms. So I think one atom will have 6.48/2= 3.24 Bohr mag/cell.
  total magnetization       =     6.37 Bohr mag/cell
  absolute magnetization    =     6.48 Bohr mag/cell

However, in the FM+SOC, the magnetization results for the final structure in the vc-relax process is zero. 

total magnetization       =    -0.00    -0.00     0.00 Bohr mag/cellabsolute magnetization    =     0.00 Bohr mag/cell

I am little bit not clear with this situation. Can someone please clarify me what this results tells me  in the FM+SOC case ? (is this converging to a NM case? I mean since absolute mag=0?)
But in the input script, I defined in a way the system is FM.
input in the FM+SOC.................................
 &SYSTEM
    nat = 6,
    ntyp = 2,
    degauss = 0.12,
    ibrav = 0,
    ecutwfc = 140,
     nbnd=50,
    occupations = 'smearing',
    smearing = 'mp',
    starting_magnetization(1)=0.1,
    starting_magnetization(2)=0.0,
    noncolin= .true.
    lspinorb= .true.............................................................................................


The other problem I am facing is when I check the scf calculation with the converged final lattice and atomic coordinates (of course with the same input SYSTEM data above), the pressure is very high at the end, around 40GPa. I m not sure what is wrong with the calculation.
Thank you in advance
D.






  
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