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 <yaalwah...@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 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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