[QE-users] convergence problem for a molecule

[Dr. K. C. Bhamu]

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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