Dear Kostov First of all, please add your signature (affiliation/university/position)
About the difference between SP and SOC calculation: The magnetism in SOC calculation in non-collinear so if you give to the code just the magnitude of the magnetic moments it could not be enough to reach the right/desired magnetic configuration. If you look for a specific magnetic configuration you could also try the "constrained magnetization". Try to add a guess on the starting angles (of the magnetic moments) About the vc-relax: It could happen if the relaxed structure is far from the starting one. Are you in the same magnetic configuration? Try the relaxation again. HTH Best G. Il giorno sab 2 nov 2019 alle ore 03:31 David Kostov <[email protected]> ha scritto: > I am still waiting for a reply for this issue. Thank you in advance. > > > > > > ----- Forwarded Message ----- > *From:* David Kostov <[email protected]> > *To:* Quantum ESPRESSO Users Forum <[email protected]> > *Sent:* Wednesday, October 30, 2019, 2:43:25 p.m. CST > *Subject:* 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/cell > absolute 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. > > > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- *************************************** Guido Menichetti Post-Doc researcher in Condensed matter physics Istituto Italiano di Tecnologia Theory and technology of 2D materials Address: Via Morego, 30, 16163 Genova Email: [email protected] [email protected] [email protected] ****************************************
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