[QE-users] Optimization does not converge
Thomas Brumme
thomas.brumme at uni-leipzig.de
Thu Apr 4 14:34:06 CEST 2019
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, dv009200 at fh-muenster.de 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: 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
>>
>>
>>
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>
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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: thomas.brumme at uni-leipzig.de
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