<div dir="ltr"><div><div><div><div><div>Dear all QE users<br><br></div>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><br>&control<br>calculation='relax'    <br>restart_mode='from_scratch'<br>prefix='florine_pb_relax'<br>outdir='/home/quantumespresso/Downloads/graphene/florine/plane_bridge',<br>pseudo_dir = '/home/quantumespresso/Downloads/graphene/pseudopotentials',<br>tstress=.true.<br>tprnfor=.true.<br>verbosity='high'<br>forc_conv_thr=1.0d-3<br>etot_conv_thr=1.0d-4<br>/<br>&SYSTEM<br>ibrav=4<br>celldm(1)=13.95<br>celldm(3)=2.71<br>nat=20<br>ntyp=2<br>ecutwfc=45.0<br>ecutrho=450<br>occupations='smearing'<br>smearing='mv'<br>degauss=0.002<br>vdw_corr='dft-d'<br>/ <br>&ELECTRONS<br>diagonalization='david'<br>mixing_mode='plain'<br>electron_maxstep = 250<br>mixing_beta=0.6<br>conv_thr = 1.0D-8<br>/<br>&IONS<br>ion_dynamics='bfgs'<br>/<br><br>ATOMIC_SPECIES<br>C 12.011 C.pbe-rrkjus.UPF<br>F 18.99 F.pbe-n-rrkjus_psl.0.1.UPF<br><br>ATOMIC_POSITIONS (angstrom)<br>C 0.001400942  -0.001453110   0.000061554<br>C 1.231769902   0.708444719  -0.000164578<br>C 2.461445114  -0.001453346   0.000061603<br>C 3.692208579   0.708052777   0.000149947<br>C -1.229013376   2.129353884   0.000149939<br>C 0.001751031   2.838869744   0.000063271<br>C 1.231423642   2.128967448  -0.000163848<br>C 2.461792428   2.838870669   0.000063165<br>C 4.922433860  -0.001636920   0.000046712<br>C 6.153356720   0.708055695   0.000150032<br>C 3.691861453   2.129361584   0.000149967<br>C 4.922782755   2.839054473   0.000047035<br>C -2.459588312   4.260366023   0.000130489<br>C -1.228895707   4.970349561   0.000108927<br>C 0.001082483   4.260080304   0.000108924<br>C 1.231770589   4.970065828   0.000131168<br>C 2.461771791   4.260080654   0.000108986<br>C 3.692437760   4.970346822   0.000108951<br>F 1.231555657   2.178219256   3.259341253<br>F 1.231547759   0.659338334   3.259346502<br><br><br>K_POINTS {automatic}<br>5 5 1 0 0 0<br><br></div>With Best Regrads<br></div>Nipesh Dulal<br></div>Tribhuwan university<br></div>Kathmandu,Nepal<br></div>