[Pw_forum] Electric field in silicene

[siham Sadki]

Dear all,

I am wanting to get the Dos of silicene under the effect of an
external electric field. I have done the scf calculations without
electric field , then again did the scf calculation with an electric
field included in the z-direction (with value 0.008ua). But the
convergence is not achieved and it stopped after 100 iterations and
giving it this message:

"convergence NOT achieved after 100 iterations: stopping"

You will find below  in file for the scf calculation when an
electric field is applied:
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='Si11ca00E0.008',
    lelfield=.true.,
    nberrycyc=3
    gdir=3
    pseudo_dir ='/home/siham/Desktop/espresso-5.0.1-GPU/pseudo',
    outdir='/home/siham/Desktop/espresso-5.0.1-GPU/tmp'
   /
 &system
    ibrav= 4,
    celldm(1)=7.3103,
    celldm(3)= 5,
    nat= 2, ntyp= 1,
    ecutwfc = 50.0,
    ecutrho =370.0
    nbnd = 12,
  /
 &electrons
   conv_thr =  1.0d-8
   mixing_beta = 0.2
   efield_cart(1)=0.d0, efield_cart(2)=0.d0, efield_cart(3)=0.008d0
 /
 &ions
  /
ATOMIC_SPECIES
 Si 28.086  Si.pbe-rrkj.UPF
ATOMIC_POSITIONS (Angstrom)
 Si       0.000000000   0.000000000 2.001457804
 Si       -0.000000019   2.233446401   2.447251213
K_POINTS {automatic}
10 10 1 1 1 1
Thanks in advance





  		 	   		  
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