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: [email protected] > 发送时间: 2019-04-04 20:18:15 (星期四) > 收件人: "Quantum Espresso users Forum" <[email protected]> > 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: [email protected] > > > > 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 > > > > > > > > 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