Dear Ananya:OK it doesn't converge, but are the intermediate (not converged)
results meaningful, or crazy?Look at the Mulliken charges - are they more or
less stable (and reasonable),in the course of iterations, or wildly
fluctuating?Where is the magnetism - where it belongs (Fe impurity? ribbon
edges?) Did you initialised the magnetism correctly?Do you see in the density
of states more or less what you expect(knowing the DOS of pure graphene and
knowing how the Fe 3d statesare supposed to be placed)?Etc. etc.So may things
to look at, beyond just the convergence...My wild guess would be, ALL your
carbon atomsare initialised to maximal spin, and then the things go astray...
Best regardsAndrei Postnikov
----- Ananya Rajpoot <rajpootanaya1...@gmail.com> a écrit :
>
>
>Dear users,I am interested in simulation of Graphene ribbons doped with Fe.
>When I proceed with the spin-polarized calculations, the SCF in first CG run
>didn't converge. It is taking 500 SCF cycles or even more during
>convergence.Should I change pulay parameters? Or Linear mixing schemes? If
>pulay then should I increase weight or number of pulay??Also, what else should
>I correct to get faster convergence?? or Electronic temp should be reduced?
My fdf file parameters are as follows:PAO.BasisSize DZPXC.functional
GGAXC.authors PBE%block kgrid_Monkhorst_Pack
1 0 0 0.0 0 1 0 0.0 0 0 49 0.0%endblock
Kgrid_Monkhorst_PackMeshCutoff 370.0 Ry
MaxSCFIterations 5000
SCF.Mixer.Method PulaySCF.Mixer.Variant originalSCF.Mixer.Weight
0.1SCF.Mixer.History 2SCF.Tolerance.DM 1.d-4
MD.TypeOfRun CGMD.MaxForceTol = 0.01 eV/AngMD.NumCGsteps 5000MD.VariableCell
.false.
SCF.Mix.First falseSCF.Mix.AfterConvergence falseSCF.RecomputeHAfterScf
falseSCF.Mix densitySCF.Converge.DM true
Spin polarized
SCF.Mix.Spin allFixSpin falseDM.InitSpinAF false
WriteCoorXmol trueSolutionMethod diagon
Thank u so much...With Regards
Anaya
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>
