Dear Wei gui, Adding to the things mentioned by Dominik you should think of adding the dipole correction - even more if you want to simulate the charged system with the hydroxy-ion.
Regards Thomas On 4/4/19 2:18 PM, [email protected] wrote:
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 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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 [email protected] 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-- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97 36456 email: [email protected] _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
