[QE-users] convergence problem for a molecule

[Ilya Ryabinkin]

> occupations='smearing'

Unless your molecule is open-shell or has a tiny HOMO-LUMO gap you must use
occupations='fixed' as it is an insulator.


Ilya Ryabinkin, Senior Research Scientist,
OTI Lumionics Inc, Toronto, ON, CANADA


On Mon, Jan 4, 2021 at 11:41 PM Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:

> 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
> _______________________________________________
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