[QE-users] bad convergence in field-effect configuration calculations

[Bin Shao]

Dear all,

I would like to learn how to set up calculations of field-effect configuration in quantum espresso. I read the paper "T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014)." and started with graphene as an example. The input file is as follows. During the scf calculation, there are a lot of warnings like " c_bands:  1 eigenvalues not converged". And the calculation could not get converged after 800 iterations, could anyone help me with the input file? Thanks in advance!

Best regards,
Bin

========================================================================
&CONTROL
  calculation = 'scf'
  etot_conv_thr =   2.0000000000d-05
  forc_conv_thr =   1.0000000000d-04
  outdir = './out/'
  prefix = 'aiida'
  pseudo_dir = './pseudo/'
  tprnfor = .true.
  tstress = .true.
  gate = .true.
  dipfield = .true.
  tefield = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   0.02
  ecutrho =   500
  ecutwfc =   45
  ibrav = 0
  nat = 2
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
  tot_charge = -0.2
  zgate = 0.1
  block = .true.
  block_1 = 0.13
  block_2 = 0.23
  block_height = 2.5
  edir = 3
  emaxpos = 0.005
  eopreg = 0.01
/
&ELECTRONS
  conv_thr =   1.0000000000d-9
  electron_maxstep = 800
  mixing_beta =  0.4
  mixing_mode = 'local-TF'
/
ATOMIC_SPECIES
C      12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
C            0.0000000000       0.0000000000       0.3500000000
C            0.3333333000       0.6666667000       0.3500000000
K_POINTS automatic
65 65 1 0 0 0
CELL_PARAMETERS angstrom
      2.4638000000       0.0000000000       0.0000000000
     -1.2319000000       2.1336508000       0.0000000000
      0.0000000000       0.0000000000      35.0000000000
======================================================================================
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190916/b795144d/attachment.html>