[QE-users] convergence problem

[Sohail Ahmad]

I wish to apply electric field in Z direction to bilayers but it didnot get converge aven after 5 days....while in case of monolayer its fine...
Please rectify the mistakes in the following input----------------------------------------------------------------------------------------------
&control
   calculation = 'relax',
   restart_mode = 'from_scratch',
   pseudo_dir= '/home/sohail/pseudo',
   outdir='./OUT',
   prefix='PdS2bAAel04',
  lelfield = .true.,
  gdir = 3,
  etot_conv_thr = 1.0d-5,
  forc_conv_thr = 1.0d-4,
/
&system
  ibrav = 4, a = 3.53, b = 3.53, c = 20.0, cosAB = -0.5, cosAC = 0.0, cosBC = 0.0,
  nat = 6, ntyp = 2,
  ecutwfc = 80,
  ecutrho = 400,
  nbnd = 40,
  occupations = 'fixed',
/
 &electrons
  mixing_beta = 0.3,
  conv_thr = 1.0d-9,
  electron_maxstep = 900,
efield_cart(1) = 0.0d0,
efield_cart(2) = 0.0d0,
efield_cart(3) = 0.0108d0,
/
&ions
ion_dynamics = 'bfgs',
/
ATOMIC_SPECIES
Pd  106.42  Pd.pbe-mt_fhi.UPF
S    32.06  S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS  angstrom
Pd    0.00000000    0.00000000    0.00000000
S     1.76627922    1.01975766    1.28191684
S     1.76627922   -1.01975766   -1.28191684
Pd    0.00000000    0.00000000    6.60000000
S     1.76627922    1.01975766    7.88191684
S     1.76627922   -1.01975766    5.31808316
K_POINTS AUTOMATIC
16 16  4  0  0  0
 --------------------------------------------------------------------- 
Dr. Sohail AhmadDepartment of PhysicsKing Khalid UniversityAbha, Saudi Arabia--------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180306/3c3cbb24/attachment.html>