[QE-users] Fw: Can we do LDA+U with SOC for FM/AFM systems in QE

[David Kostov]

 Hello again,
I am still waiting for a support for my issue.
Thank youD

   ----- Forwarded Message ----- From: David Kostov <dkca at yahoo.com>To: Quantum ESPRESSO Users Forum <users at lists.quantum-espresso.org>Sent: Friday, September 20, 2019, 5:24:39 p.m. CSTSubject: Can we do LDA+U with SOC for FM/AFM systems in QE
 Dear QE community 

I wanted to structure optimization for my system considering both Hub-U and SOC. But I am getting the following error with vc-relax. 

Error in routine force_hub (1):
      forces in full LDA+U scheme are not yet implemented
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...



This is a ferromagnetic system. In the scf.in I have defined :
    starting_magnetization(1)=0.5,
    starting_magnetization(2)=0.0,
    lda_plus_u = .true.,
    lda_plus_u_kind = 1,
    Hubbard_U(1) = 4.00,
    noncolin= .true.
    lspinorb= .true.
I have not defined nspin there. Can someone please let me know what is wrong with my input?



I tried removing  "lda_plus_u = .true.," and "lda_plus_u_kind = 1" , Then it works, but I noticed vc-relax calculation has finished in a one cycle (it has directly given the final structure) and it is the experimental structure which is in the scf.in. I am doubtful about that results too. 

I appreciate your support to this problem. If I brief my system again, it is FM and I need to include both Hub-U and SOC.
Thank youD.










  
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