<div dir="ltr"><div class="gmail_default" style="font-family:monospace,monospace">> occupations='smearing'</div><div class="gmail_default" style="font-family:monospace,monospace"><br></div><div class="gmail_default" style="font-family:monospace,monospace">Unless your molecule is open-shell or has a tiny HOMO-LUMO gap you must use occupations='fixed' as it is an insulator.</div><div class="gmail_default" style="font-family:monospace,monospace"><br></div><div class="gmail_default" style="font-family:monospace,monospace"><br></div><div class="gmail_default" style="font-family:monospace,monospace">Ilya Ryabinkin, Senior Research Scientist,<br></div><div class="gmail_default" style="font-family:monospace,monospace">OTI Lumionics Inc, Toronto, ON, CANADA<br></div><div class="gmail_default" style="font-family:monospace,monospace"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jan 4, 2021 at 11:41 PM Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div class="gmail_default" style="font-size:large">Dear QE Users</div><div class="gmail_default" style="font-size:large">I wish you all a very happy new year 2021!</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">I am running a molecule with QE_6.6 but facing a convergence problem.</div><div class="gmail_default" style="font-size:large">I tried with and without 'local-TF' and both the options are not working.</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Could someone please have a look and suggest to me any solution?</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">&CONTROL<br> calculation = 'relax'<br> restart_mode = 'from_scratch'<br> outdir = './tmp'<br> pseudo_dir = '/home/kcbhamu/PPs'<br> prefix = 'pwscf'<br>! disk_io = 'none'<br> verbosity = 'default'<br> etot_conv_thr = 0.0001<br> forc_conv_thr = 0.001<br> nstep = 400<br> tstress = .true.<br> tprnfor = .true.<br> /<br><br>&SYSTEM<br> ibrav=1,<br> celldm(1)=47.2431531141d0,<br> nat=45,<br> ntyp=2,<br> ecutwfc=65,<br> ecutrho=650,<br> occupations='smearing',<br> smearing='mv',<br> degauss=0.005d0,<br> vdw_corr = 'DFT-D3'<br> assume_isolated='mt'<br>/<br><br>&ELECTRONS<br>electron_maxstep=999<br> conv_thr=1d-06,<br> mixing_beta=0.2,<br>mixing_mode='local-TF'<br><br> /<br>&IONS<br> ion_dynamics = 'bfgs'<br> /<br><br>ATOMIC_SPECIES<br> C 12.0107000000 C.pbe-n-rrkjus_psl.1.0.0.UPF<br> H 1.0079000000 H.pbe-rrkjus_psl.1.0.0.UPF<br><br><br>ATOMIC_POSITIONS {crystal}<br> H 0.3386670148d0 0.4101931225d0 0.5567254731d0<br> C 0.4036222773d0 0.4149138472d0 0.4333448459d0<br> H 0.3896346255d0 0.3765041141d0 0.4161167921d0<br> C 0.4581434036d0 0.4058061800d0 0.4574431361d0<br> H 0.4912475090d0 0.4017946150d0 0.4290030859d0<br> C 0.4691277774d0 0.4031817060d0 0.5099401207d0<br> C 0.4253264110d0 0.4071145213d0 0.5513729998d0<br> H 0.4327529164d0 0.3774401630d0 0.5831675023d0<br> H 0.4276381009d0 0.4464313224d0 0.5714430496d0<br> C 0.3695729050d0 0.3993621172d0 0.5273547231d0<br> H 0.3636345597d0 0.3567170026d0 0.5178739313d0<br> C 0.3632663685d0 0.4323236400d0 0.4762330101d0<br> H 0.3222111650d0 0.4290965819d0 0.4608472936d0<br> H 0.3700270318d0 0.4749720278d0 0.4855397879d0<br> C 0.3550607872d0 0.4623307485d0 0.3556503474d0<br> C 0.4072533598d0 0.4549686753d0 0.3866434814d0<br> H 0.3606425820d0 0.4892876373d0 0.3214193048d0<br> H 0.3233410756d0 0.4794322728d0 0.3807732671d0<br> H 0.3403880199d0 0.4238800875d0 0.3400782741d0<br> H 0.4209431037d0 0.4937648655d0 0.4025522295d0<br> H 0.4387880407d0 0.4413449118d0 0.3590270889d0<br> C 0.5253811195d0 0.3963553146d0 0.5303629030d0<br> H 0.5275121376d0 0.3597814346d0 0.5550954410d0<br> H 0.5527498198d0 0.3902494747d0 0.4963382387d0<br> C 0.6241002137d0 0.4781543529d0 0.6196978697d0<br> H 0.6647510385d0 0.4689076884d0 0.6339462788d0<br> H 0.5991190333d0 0.4830564471d0 0.6558173241d0<br> C 0.6245138950d0 0.5312336801d0 0.5887880064d0<br> H 0.6519223460d0 0.5264394769d0 0.5543229817d0<br> C 0.5684449407d0 0.5426728657d0 0.5664333374d0<br> H 0.5687315910d0 0.5794127480d0 0.5422455469d0<br> H 0.5411292134d0 0.5502889434d0 0.6003493599d0<br> C 0.5467291274d0 0.4961698023d0 0.5329872592d0<br> H 0.5063039439d0 0.5054115901d0 0.5182523433d0<br> C 0.5462494021d0 0.4434602904d0 0.5642948220d0<br> C 0.6023141698d0 0.4317080266d0 0.5862549648d0<br> H 0.6016470576d0 0.3946830496d0 0.6101287345d0<br> H 0.6295099445d0 0.4241153738d0 0.5522682608d0<br> C 0.6550325759d0 0.6297412310d0 0.5941577656d0<br> C 0.6461033707d0 0.5769127641d0 0.6236837684d0<br> H 0.6727321964d0 0.6599556430d0 0.6206848621d0<br> H 0.6175101186d0 0.6464185973d0 0.5785534114d0<br> H 0.6823409744d0 0.6243625417d0 0.5600843513d0<br> H 0.6183422352d0 0.5832463756d0 0.6574159578d0<br> H 0.6841825362d0 0.5638719462d0 0.6416905666d0<br><br>K_POINTS (gamma)<br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large"><div class="gmail_default"><br></div><div class="gmail_default">Thank you very much</div><div class="gmail_default">K C Bhamu</div><div class="gmail_default">University of Ulsan</div><div class="gmail_default">ROK</div></div></div>
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