<div dir="ltr"><div><div>Thank you Sir. i will try doing this. if any problems come up i will contact you. Thank you again.<br><br></div>WIth Regards<br></div>Nipesh Dulal<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Jul 9, 2017 at 12:13 AM, Yasser Fowad AlWahedi <span dir="ltr"><<a href="mailto:yaalwahedi@pi.ac.ae" target="_blank">yaalwahedi@pi.ac.ae</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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Hi Nipesh<br>
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Try to reduce the mixing beta to lower values. I suggest 0.1 to 0.3. Reducing it usually make the convergence faster.<br>
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Yasser Al Wahedi <br>
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Assistant Professor <br>
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Khalifa University of Science and Technology <br>
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Get <a href="https://aka.ms/ghei36" target="_blank">Outlook for Android</a></div>
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From: nipesh dulal<br>
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Sent: Saturday, 8 July, 12:18<br>
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Subject: [Pw_forum] Relaxation of florine adsorption in graphene sheet<br>
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To: PWSCF Forum<br>
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Dear all QE users<br>
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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<br>
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&control<br>
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calculation='relax' <br>
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restart_mode='from_scratch'<br>
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prefix='florine_pb_relax'<br>
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outdir='/home/quantumespresso/<wbr>Downloads/graphene/florine/<wbr>plane_bridge',<br>
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pseudo_dir = '/home/quantumespresso/<wbr>Downloads/graphene/<wbr>pseudopotentials',<br>
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tstress=.true.<br>
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tprnfor=.true.<br>
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verbosity='high'<br>
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forc_conv_thr=1.0d-3<br>
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etot_conv_thr=1.0d-4<br>
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/<br>
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&SYSTEM<br>
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ibrav=4<br>
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celldm(1)=13.95<br>
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celldm(3)=2.71<br>
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nat=20<br>
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ntyp=2<br>
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ecutwfc=45.0<br>
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ecutrho=450<br>
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occupations='smearing'<br>
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smearing='mv'<br>
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degauss=0.002<br>
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vdw_corr='dft-d'<br>
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&ELECTRONS<br>
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diagonalization='david'<br>
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mixing_mode='plain'<br>
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electron_maxstep = 250<br>
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mixing_beta=0.6<br>
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conv_thr = 1.0D-8<br>
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/<br>
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&IONS<br>
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ion_dynamics='bfgs'<br>
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ATOMIC_SPECIES<br>
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C 12.011 C.pbe-rrkjus.UPF<br>
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F 18.99 F.pbe-n-rrkjus_psl.0.1.UPF<br>
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ATOMIC_POSITIONS (angstrom)<br>
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C 0.001400942 -0.001453110 0.000061554<br>
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C 1.231769902 0.708444719 -0.000164578<br>
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C 2.461445114 -0.001453346 0.000061603<br>
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C 3.692208579 0.708052777 0.000149947<br>
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C -1.229013376 2.129353884 0.000149939<br>
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C 0.001751031 2.838869744 0.000063271<br>
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C 1.231423642 2.128967448 -0.000163848<br>
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C 2.461792428 2.838870669 0.000063165<br>
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C 4.922433860 -0.001636920 0.000046712<br>
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C 6.153356720 0.708055695 0.000150032<br>
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C 3.691861453 2.129361584 0.000149967<br>
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C 4.922782755 2.839054473 0.000047035<br>
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C -2.459588312 4.260366023 0.000130489<br>
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C -1.228895707 4.970349561 0.000108927<br>
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C 0.001082483 4.260080304 0.000108924<br>
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C 1.231770589 4.970065828 0.000131168<br>
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C 2.461771791 4.260080654 0.000108986<br>
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C 3.692437760 4.970346822 0.000108951<br>
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F 1.231555657 2.178219256 3.259341253<br>
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F 1.231547759 0.659338334 3.259346502<br>
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K_POINTS {automatic}<br>
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5 5 1 0 0 0<br>
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With Best Regrads<br>
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Nipesh Dulal<br>
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Tribhuwan university<br>
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Kathmandu,Nepal<br>
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