Dear David Did you try without constrained magnetization? Are you sure that the ferromagnetic configuration with all spin parallel to the x direction corresponds to the ground state? The reason for high "constraint energy (Ryd)" could hide behind the choice of the arrival state.
Re-Try the calculation without the constrained magnetization flag and Try not to start with very highly symmetric configuration. You can also study how the "constraint energy (Ryd)" varies as a function of Lambda. HTH Best Guido Il giorno mar 5 nov 2019 alle ore 11:22 David Kostov <[email protected]> ha scritto: > Dear Guido > > Thank you for your valuable comment. I tried your advises and could get > the system get converged in the x direction magnetization with following > options. > > > &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, > constrained_magnetization= 'atomic', > angle1=90, > angle2=0, > noncolin= .true. > lspinorb= .true. > / > > > However I have got to know from previous pw_forum's posts that with such a > constrained calculation, the constrained energy in the convergence needs to > be very close to zero. But in my case it is not. (last iteration in the > vc-relaxed run copied below) > > total magnetization = 5.77 0.00 0.00 Bohr mag/cell > absolute magnetization = 5.86 Bohr mag/cell > lambda = 1.00 Ry > > iteration # 24 ecut= 140.00 Ry beta=0.30 > Davidson diagonalization with overlap > ethr = 1.00E-13, avg # of iterations = 2.1 > constraint energy (Ryd) = 11.31368053 > > > Can you/someone else please let me know whether I can go forward with this > configuration or it needs to change. > > I do not have any idea what to do to reduce constrained energy in this > system, please advice me. > > Thank you > David > PhD student > Okayama University > > > > On Saturday, November 2, 2019, 6:23:28 a.m. CST, Guido Menichetti < > [email protected]> wrote: > > > 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] > > **************************************** > _______________________________________________ > 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 > _______________________________________________ > 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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