[Pw_forum] Band structure of MoS2 monolayer under static electric field

[Kanak Datta]

Dear researchers

I have been trying to calculate electric field effect on MoS2 monolayer. I
have performed the scf calculation with electric field in z direction. I am
attaching the code for scf calculation for your convenience.

By questions is:
1) If I want to perform bands calculation afterwards, should I consider the
effect of electric field in bands as well?

2) If I have to incorporate electric field in bands as well, how will the k
points be defined? I am generating k point from xcrysden in all my
calculations so far. I have gone through example 10 in examples section,
but failed to understand the k point definition section.

Could you please help me in this regard? Any help will be much appreciated.

The code for scf calculation:

&CONTROL
      calculation = 'scf',
     restart_mode = 'from_scratch',
           outdir = 'D:\Quantum ESPRESSO 64-bit 5.1.2-mpich2\MoS210\outdir',
           prefix = 'MoS210',
  lelfield=.true.,
               nberrycyc= 1
/
&SYSTEM

            ibrav = 0,

                a = 1.0,

              nat = 3,

             ntyp = 2,


      occupations = 'fixed',

         smearing = 'methfessel-paxton',

          degauss = 0.001,

          ecutwfc = 60,

          ecutrho = 720,

             nbnd = 20,



/

&ELECTRONS

         conv_thr = 1.0d-6,

      mixing_mode = 'local-TF',

      mixing_beta = 0.7,

  diagonalization = 'david',
  efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.01d0

/
CELL_PARAMETERS
2.775 1.602146997 0.00000
2.775 -1.602146997 0.00000
0.0000 0.00000 18.5
ATOMIC_SPECIES
Mo 95.94 Mo.pbe-spn-rrkjus_psl.0.2.UPF
S 32.065 S.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
S       0.000  0.000000000   5.168043094
Mo      1.85000  0.000000000   3.583192714
S       0.000   0.000000000   1.999290292

K_POINTS {automatic}
10 10 1   0 0 0


Sincerely yours

Kanak
EEE, BUET
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160104/056e74b7/attachment.html>