[Pw_forum] Relaxation of florine adsorption in graphene sheet

[nipesh dulal]

Thank you Sir. i will try doing this. if any problems come up i will
contact you. Thank you again.

WIth Regards
Nipesh Dulal

On Sun, Jul 9, 2017 at 12:13 AM, Yasser Fowad AlWahedi <yaalwahedi at pi.ac.ae>
wrote:

> Hi Nipesh
>
> Try to reduce the mixing beta to lower values. I suggest 0.1 to 0.3.
> Reducing it usually make the convergence faster.
>
> Yasser Al Wahedi
> Assistant Professor
> Khalifa University of Science and Technology
>
> Get Outlook for Android <https://aka.ms/ghei36>
>
>
>
> From: nipesh dulal
> Sent: Saturday, 8 July, 12:18
> Subject: [Pw_forum] Relaxation of florine adsorption in graphene sheet
> To: PWSCF Forum
>
>
> Dear all QE users
>
> i am doing adsorption of halogens molecule in graphene sheet but in case
> of florine molecule in parallel oreintation site there comes of no
> convergence in 200 iterations also. here is the input file i have used
>
> &control
> calculation='relax'
> restart_mode='from_scratch'
> prefix='florine_pb_relax'
> outdir='/home/quantumespresso/Downloads/graphene/florine/plane_bridge',
> pseudo_dir = '/home/quantumespresso/Downloads/graphene/pseudopotentials',
> tstress=.true.
> tprnfor=.true.
> verbosity='high'
> forc_conv_thr=1.0d-3
> etot_conv_thr=1.0d-4
> /
> &SYSTEM
> ibrav=4
> celldm(1)=13.95
> celldm(3)=2.71
> nat=20
> ntyp=2
> ecutwfc=45.0
> ecutrho=450
> occupations='smearing'
> smearing='mv'
> degauss=0.002
> vdw_corr='dft-d'
> /
> &ELECTRONS
> diagonalization='david'
> mixing_mode='plain'
> electron_maxstep = 250
> mixing_beta=0.6
> conv_thr = 1.0D-8
> /
> &IONS
> ion_dynamics='bfgs'
> /
>
> ATOMIC_SPECIES
> C 12.011 C.pbe-rrkjus.UPF
> F 18.99 F.pbe-n-rrkjus_psl.0.1.UPF
>
> ATOMIC_POSITIONS (angstrom)
> C 0.001400942  -0.001453110   0.000061554
> C 1.231769902   0.708444719  -0.000164578
> C 2.461445114  -0.001453346   0.000061603
> C 3.692208579   0.708052777   0.000149947
> C -1.229013376   2.129353884   0.000149939
> C 0.001751031   2.838869744   0.000063271
> C 1.231423642   2.128967448  -0.000163848
> C 2.461792428   2.838870669   0.000063165
> C 4.922433860  -0.001636920   0.000046712
> C 6.153356720   0.708055695   0.000150032
> C 3.691861453   2.129361584   0.000149967
> C 4.922782755   2.839054473   0.000047035
> C -2.459588312   4.260366023   0.000130489
> C -1.228895707   4.970349561   0.000108927
> C 0.001082483   4.260080304   0.000108924
> C 1.231770589   4.970065828   0.000131168
> C 2.461771791   4.260080654   0.000108986
> C 3.692437760   4.970346822   0.000108951
> F 1.231555657   2.178219256   3.259341253
> F 1.231547759   0.659338334   3.259346502
>
>
> K_POINTS {automatic}
> 5 5 1 0 0 0
>
> With Best Regrads
>
> Nipesh Dulal
>
> Tribhuwan university
>
> Kathmandu,Nepal
>
>
>
>
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