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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">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/Downloads/graphene/florine/plane_bridge',<br>
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pseudo_dir = '/home/quantumespresso/Downloads/graphene/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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/ <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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/<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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