[QE-users] Optimization does not converge
Gui Wei
201707021019 at cqu.edu.cn
Thu Apr 4 14:59:51 CEST 2019
Dear Dominik
Thank you very much for your reply.In fact, I added a hydroxyl group above the graphene sheet to build a simple hydroxylated graphene model,and the oxygen atom is directly above the carbon atom and the distance is about 1.45 angstroms.I want to know why I need to do spin polarization calculation for this system,is it because the presence of the hydroxyl group makes the graphene system magnetic?
Wei gui
School of Mechanical Engineering?Chongqing University, China
> -----原始邮件-----
> 发件人: dv009200 at fh-muenster.de
> 发送时间: 2019-04-04 20:18:15 (星期四)
> 收件人: "Quantum Espresso users Forum" <users at lists.quantum-espresso.org>
> 抄送:
> 主题: Re: [QE-users] Optimization does not converge
>
> I'm not sure but I think it has to do with the fact that you have an
> unpaired electron in your system. You haven't defined the tot_charge of
> your system, therefor the default value of tot_charge=0 means that you
> have an OH radical adsorbed/bonded to the graphene layer. If that's what
> you want you should specify nspin and tot_magnetization. If you want
> instead a hydroxy-ion (OH-) adsorbed on to the graphene layer you should
> set the tot_charge=-1.
>
> But as I said I'm not sure about this, so maybe there are some other
> suggestions from users with more experience in this area of expertise?
>
> Best Regards
>
> Dominik
>
> M.Sc. Dominik Voigt PhD Student
> Münster University of Applied Sciences
> Email: dv009200 at fh-muenster.de
>
>
> > Dear QE users,
> > I am trying to optimize a single-layer graphene connected to a hydroxyl
> > group.After 48 scf cycles,the optimization result has never reached the
> > convergence value,the force of some atoms is always greater than the
> > convergence threshold.But when I connect an epoxy group instead of a
> > hydroxyl group on the graphene sheet, the optimization can reach
> > convergence after 24 scf cycles.Does anyone know the reason for this?
> > Any suggestions would be greatly appreciated.
> > Thank you.
> >
> >
> > &control
> > calculation = 'relax',
> > prefix='QJ1GO',
> > pseudo_dir = '/public/home/duan1/GuiWei/pseudo/',
> > outdir='/public/home/duan1/GuiWei/tempdir/'
> > tstress = .true.
> > tprnfor = .true.
> > etot_conv_thr=1.0D-4
> > forc_conv_thr=1.0D-3
> > /
> > &system
> > ibrav= 0,
> > nat=66,
> > ntyp=3,
> >
> > occupations='smearing',
> > smearing='mp',
> > degauss=0.02,
> >
> >
> > ecutwfc =40.0
> > ecutrho =320.0
> >
> > vdw_corr='DFT-D'
> > london_s6 = 0.75
> >
> >
> > /
> > &electrons
> > conv_thr = 1.0d-8
> > mixing_beta = 0.2
> > mixing_mode = 'local-TF'
> > mixing_ndim=16
> > electron_maxstep=200
> > /
> > &IONS
> > ion_dynamics='bfgs'
> > /
> > CELL_PARAMETERS angstrom
> > 19.680000000000003 0.000000000000010 0.000000000000000
> > 0.000000000000000 8.521689973238882 0.000000000000000
> > 0.000000000000000 0.000000000000000 25.000000000000000
> > ATOMIC_SPECIES
> > C 12.0107 C.pbe-rrkjus.UPF
> > O 16.00 O.pbe-rrkjus.UPF
> > H 1.00 H.pbe-rrkjus.UPF
> > ATOMIC_POSITIONS crystal
> > C 0.0000000000000000 0.0000000000000000 0.2164000000000000
> > C 0.1250000000000000 -0.0000000000000000 0.2164000000000000
> > C 0.0625000000000000 0.2499999999999999 0.2164000000000000
> > C 0.0000000000000000 0.4999999999999999 0.2164000000000000
> > C 0.2500000000000000 -0.0000000000000002 0.2164000000000000
> > C 0.1875000000000000 0.2499999999999999 0.2164000000000000
> > C 0.1250000000000000 0.4999999999999998 0.2164000000000000
> > C 0.0624999999999998 0.7499999999999989 0.2164000000000000
> > C 0.3750000000000000 -0.0000000000000002 0.2164000000000000
> > C 0.3125000000000000 0.2500000000000000 0.2164000000000000
> > C 0.2500000000000000 0.4999999999999999 0.2164000000000000
> > C 0.1875000000000000 0.7499999999999989 0.2164000000000000
> > C 0.5000000000000000 -0.0000000000000002 0.2164000000000000
> > C 0.4375000000000000 0.2500000000000000 0.2164000000000000
> > C 0.3750000000000000 0.4999999999999999 0.2164000000000000
> > C 0.3125000000000000 0.7499999999999988 0.2164000000000000
> > C 0.6250000000000000 -0.0000000000000004 0.2164000000000000
> > C 0.5625000000000000 0.2500000000000000 0.2164000000000000
> > C 0.5000000000000000 0.4999999999999999 0.2164000000000000
> > C 0.4375000000000000 0.7499999999999988 0.2164000000000000
> > C 0.7500000000000000 -0.0000000000000004 0.2164000000000000
> > C 0.6875000000000000 0.2499999999999999 0.2164000000000000
> > C 0.6250000000000000 0.4999999999999999 0.2164000000000000
> > C 0.5625000000000000 0.7499999999999988 0.2164000000000000
> > C 0.8750000000000000 -0.0000000000000004 0.2164000000000000
> > C 0.8125000000000000 0.2499999999999990 0.2164000000000000
> > C 0.7500000000000000 0.4999999999999999 0.2164000000000000
> > C 0.6875000000000000 0.7499999999999989 0.2164000000000000
> > C 0.9375000000000000 0.2499999999999990 0.2164000000000000
> > C 0.8750000000000000 0.5000000000000000 0.2164000000000000
> > C 0.8125000000000000 0.7499999999999988 0.2164000000000000
> > C 0.9375000000000000 0.7499999999999988 0.2164000000000000
> > C 0.0624999725702591 0.0833332967603452 0.2164000000000000
> > C -0.0000000274297411 0.3333332967603450 0.2164000000000000
> > C 0.1874999725702590 0.0833332967603452 0.2164000000000000
> > C 0.1249999725702590 0.3333332967603450 0.2164000000000000
> > C 0.0624999725702589 0.5833332967603438 0.2164000000000000
> > C -0.0000000274297409 0.8333332967603447 0.2164000000000000
> > C 0.3124999725702590 0.0833332967603452 0.2164000000000000
> > C 0.2499999725702590 0.3333332967603450 0.2164000000000000
> > C 0.1874999725702590 0.5833332967603448 0.2164000000000000
> > C 0.1249999725702590 0.8333332967603447 0.2164000000000000
> > C 0.4374999725702590 0.0833332967603452 0.2164000000000000
> > C 0.3749999725702590 0.3333332967603450 0.2164000000000000
> > C 0.3124999725702590 0.5833332967603448 0.2164000000000000
> > C 0.2499999725702590 0.8333332967603447 0.2164000000000000
> > C 0.5624999725702590 0.0833332967603451 0.2164000000000000
> > C 0.4999999725702591 0.3333332967603449 0.2164000000000000
> > C 0.4374999725702590 0.5833332967603438 0.2164000000000000
> > C 0.3749999725702590 0.8333332967603447 0.2164000000000000
> > C 0.6874999725702590 0.0833332967603451 0.2164000000000000
> > C 0.6249999725702590 0.3333332967603450 0.2164000000000000
> > C 0.5624999725702590 0.5833332967603447 0.2164000000000000
> > C 0.4999999725702591 0.8333332967603448 0.2164000000000000
> > C 0.8124999725702590 0.0833332967603451 0.2164000000000000
> > C 0.7499999725702590 0.3333332967603450 0.2164000000000000
> > C 0.6874999725702600 0.5833332967603440 0.2164000000000000
> > C 0.6249999725702590 0.8333332967603438 0.2164000000000000
> > C 0.9374999725702590 0.0833332967603450 0.2164000000000000
> > C 0.8749999725702590 0.3333332967603450 0.2164000000000000
> > C 0.8124999725702600 0.5833332967603438 0.2164000000000000
> > C 0.7499999725702590 0.8333332967603438 0.2164000000000000
> > C 0.9374999725702590 0.5833332967603438 0.2164000000000000
> > C 0.8749999725702601 0.8333332967603448 0.2164000000000000
> > O 0.5008325506691220 0.4975899051684459 0.2743438844378600
> > H 0.4505865611121930 0.4983293698599460 0.2875531708238770
> > K_POINTS automatic
> > 2 2 1 0 0 0
> >
> >
> > Wei gui
> > School of Mechanical Engineering?Chongqing University, China
> >
> >
> >
> > _______________________________________________
> > users mailing list
> > users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
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