Dear Dr. Giuseppe Thank you very much for the detailed information.
Yes, I removed 4 H-atoms (two hydrogen molecules) not 2 (-1H2). I am trying for liberation of different H-atoms and with this particular configurations the structure didn't converge. I will check it out with your suggestions. Thank you very much Bhamu On Wed, Jan 6, 2021, 03:18 Giuseppe Mattioli <giuseppe.matti...@ism.cnr.it> wrote: > > Dear K C Bhamu > When you simulate molecules having a large amount of rotational > degrees of freedom, I recommend to use first a tight-binding or > empirical tool to explore configurations, to avoid high-energy > structures. The following one is excellent, very easy to use and very > fast to run. > > https://xtb-docs.readthedocs.io/en/latest/contents.html > > This said, your starting configuration was trapped in an unfortunate > structure where two sp2 C atoms (numbers 33 and 35) were twisted > instead of being planar. You probably removed two H atoms from sp3 > atoms without relaxing them. The following structure, simply optimized > with a force-field, should not give problems (but I have not run the > calculation...). > > 45 > Energy: 52.7144978 > H 8.48608 10.45663 13.88529 > C 10.12285 10.35161 10.80715 > H 9.75081 9.36965 10.43974 > C 11.49997 10.08512 11.39597 > H 12.30756 9.85722 10.70499 > C 11.75878 10.11652 12.72470 > C 10.64679 10.32692 13.74405 > H 10.74317 9.58583 14.56637 > H 10.73789 11.33550 14.19281 > C 9.24848 10.13193 13.14479 > H 9.07291 9.05796 12.91129 > C 9.14194 10.92818 11.85742 > H 8.10293 10.88215 11.46867 > H 9.38712 11.98966 12.08748 > C 8.94637 11.52201 8.84268 > C 10.25893 11.30287 9.59702 > H 9.13189 12.17491 7.96386 > H 8.19218 12.02297 9.48301 > H 8.54193 10.55155 8.48460 > H 10.65844 12.28636 9.92936 > H 10.98302 10.86213 8.87653 > C 13.17440 9.88279 13.22285 > H 13.11888 9.04537 13.95078 > H 13.83707 9.54798 12.39520 > C 15.69736 11.92481 15.44478 > H 16.74498 11.70891 15.74860 > H 15.07047 11.97162 16.36387 > C 15.58617 13.25420 14.70482 > H 16.14427 13.14997 13.74597 > C 14.09237 13.52300 14.41126 > H 14.03472 14.35009 13.67327 > H 13.54419 13.83190 15.32752 > C 13.36446 12.32498 13.84523 > C 13.87547 11.06693 13.87464 > C 15.21374 10.78810 14.53332 > H 15.14294 9.87981 15.16991 > H 15.94984 10.58575 13.72543 > C 16.23591 15.73576 14.79615 > C 16.23058 14.39236 15.52642 > H 16.75074 16.49369 15.42343 > H 15.20340 16.09456 14.60831 > H 16.77780 15.64679 13.83071 > H 15.70219 14.50766 16.49821 > H 17.28870 14.12285 15.73764 > H 12.40535 12.52093 13.38556 > > Finally, > > > occupations='smearing', > > smearing='mv', > > degauss=0.005d0, > > This is just a fine way for me to calculate a bunch of unoccupied > molecular orbitals, but there is no need to use 'mv', which is for > metals and less stable than 'gaussian', suitable for an "insulator" > such as your molecule. I would use instead > > occupations='smearing', smearing='gaussian', degauss=0.01, > > HTH > Giuseppe > > > Quoting "Dr. K. C. Bhamu" <kcbham...@gmail.com>: > > > Dear QE Users > > I wish you all a very happy new year 2021! > > > > I am running a molecule with QE_6.6 but facing a convergence problem. > > I tried with and without 'local-TF' and both the options are not working. > > > > Could someone please have a look and suggest to me any solution? > > > > > > &CONTROL > > calculation = 'relax' > > restart_mode = 'from_scratch' > > outdir = './tmp' > > pseudo_dir = '/home/kcbhamu/PPs' > > prefix = 'pwscf' > > ! disk_io = 'none' > > verbosity = 'default' > > etot_conv_thr = 0.0001 > > forc_conv_thr = 0.001 > > nstep = 400 > > tstress = .true. > > tprnfor = .true. > > / > > > > &SYSTEM > > ibrav=1, > > celldm(1)=47.2431531141d0, > > nat=45, > > ntyp=2, > > ecutwfc=65, > > ecutrho=650, > > occupations='smearing', > > smearing='mv', > > degauss=0.005d0, > > vdw_corr = 'DFT-D3' > > assume_isolated='mt' > > / > > > > &ELECTRONS > > electron_maxstep=999 > > conv_thr=1d-06, > > mixing_beta=0.2, > > mixing_mode='local-TF' > > > > / > > &IONS > > ion_dynamics = 'bfgs' > > / > > > > ATOMIC_SPECIES > > C 12.0107000000 C.pbe-n-rrkjus_psl.1.0.0.UPF > > H 1.0079000000 H.pbe-rrkjus_psl.1.0.0.UPF > > > > > > ATOMIC_POSITIONS {crystal} > > H 0.3386670148d0 0.4101931225d0 0.5567254731d0 > > C 0.4036222773d0 0.4149138472d0 0.4333448459d0 > > H 0.3896346255d0 0.3765041141d0 0.4161167921d0 > > C 0.4581434036d0 0.4058061800d0 0.4574431361d0 > > H 0.4912475090d0 0.4017946150d0 0.4290030859d0 > > C 0.4691277774d0 0.4031817060d0 0.5099401207d0 > > C 0.4253264110d0 0.4071145213d0 0.5513729998d0 > > H 0.4327529164d0 0.3774401630d0 0.5831675023d0 > > H 0.4276381009d0 0.4464313224d0 0.5714430496d0 > > C 0.3695729050d0 0.3993621172d0 0.5273547231d0 > > H 0.3636345597d0 0.3567170026d0 0.5178739313d0 > > C 0.3632663685d0 0.4323236400d0 0.4762330101d0 > > H 0.3222111650d0 0.4290965819d0 0.4608472936d0 > > H 0.3700270318d0 0.4749720278d0 0.4855397879d0 > > C 0.3550607872d0 0.4623307485d0 0.3556503474d0 > > C 0.4072533598d0 0.4549686753d0 0.3866434814d0 > > H 0.3606425820d0 0.4892876373d0 0.3214193048d0 > > H 0.3233410756d0 0.4794322728d0 0.3807732671d0 > > H 0.3403880199d0 0.4238800875d0 0.3400782741d0 > > H 0.4209431037d0 0.4937648655d0 0.4025522295d0 > > H 0.4387880407d0 0.4413449118d0 0.3590270889d0 > > C 0.5253811195d0 0.3963553146d0 0.5303629030d0 > > H 0.5275121376d0 0.3597814346d0 0.5550954410d0 > > H 0.5527498198d0 0.3902494747d0 0.4963382387d0 > > C 0.6241002137d0 0.4781543529d0 0.6196978697d0 > > H 0.6647510385d0 0.4689076884d0 0.6339462788d0 > > H 0.5991190333d0 0.4830564471d0 0.6558173241d0 > > C 0.6245138950d0 0.5312336801d0 0.5887880064d0 > > H 0.6519223460d0 0.5264394769d0 0.5543229817d0 > > C 0.5684449407d0 0.5426728657d0 0.5664333374d0 > > H 0.5687315910d0 0.5794127480d0 0.5422455469d0 > > H 0.5411292134d0 0.5502889434d0 0.6003493599d0 > > C 0.5467291274d0 0.4961698023d0 0.5329872592d0 > > H 0.5063039439d0 0.5054115901d0 0.5182523433d0 > > C 0.5462494021d0 0.4434602904d0 0.5642948220d0 > > C 0.6023141698d0 0.4317080266d0 0.5862549648d0 > > H 0.6016470576d0 0.3946830496d0 0.6101287345d0 > > H 0.6295099445d0 0.4241153738d0 0.5522682608d0 > > C 0.6550325759d0 0.6297412310d0 0.5941577656d0 > > C 0.6461033707d0 0.5769127641d0 0.6236837684d0 > > H 0.6727321964d0 0.6599556430d0 0.6206848621d0 > > H 0.6175101186d0 0.6464185973d0 0.5785534114d0 > > H 0.6823409744d0 0.6243625417d0 0.5600843513d0 > > H 0.6183422352d0 0.5832463756d0 0.6574159578d0 > > H 0.6841825362d0 0.5638719462d0 0.6416905666d0 > > > > K_POINTS (gamma) > > > > > > > > Thank you very much > > K C Bhamu > > University of Ulsan > > ROK > > > > GIUSEPPE MATTIOLI > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > Via Salaria Km 29,300 - C.P. 10 > I-00015 - Monterotondo Scalo (RM) > Mob (*preferred*) +39 373 7305625 > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <giuseppe.matti...@ism.cnr.it> > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users >
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