[Pw_forum] Electric Field in Multilayer TMDC Materials

[Kanak Datta]

Dear researchers

I have been trying to observe the effects of electric field on the
bandstrcuture of multilayered TMDC materials. I have been able to calculate
the effect of electric field on bandstructure of Monolayer MoS2. However I
am kind of stuck at the multilayer case. The scf calculation would not
converge. I am attaching the code here:

&CONTROL
      calculation = 'scf',
     restart_mode = 'from_scratch',
           outdir = 'D:\Quantum ESPRESSO 64-bit
5.1.2-mpich2\MoSSeAAA187EF\outdir',
           prefix = 'MoSSeAAA187EF',
          lelfield=.true.,
               nberrycyc= 1
/
&SYSTEM
            ibrav = 0,
                a = 1.87,
              nat = 9,
           ntyp = 3,
      occupations = 'fixed',
        !smearing = 'methfessel-paxton',
      degauss = 0.001,
          !nspin=2,
      ecutwfc = 70,
     !ecutrho = 160,
      nbnd = 50,
           vdw_corr='grimme-d2',
        !london      = .true.
        london_s6   = 0.75    ! this is the default
        london_rcut = 200.00  ! this is the default
       !starting_magnetization=0.6,
       !input_dft='vdw-DF'
/

&ELECTRONS
    diagonalization='david',
    conv_thr =  1.0d-8,
    mixing_beta = 0.5,
    startingwfc='random',
    efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.01d0
/

CELL_PARAMETERS
1.5 0.8660254038 0.00000
1.5 -0.8660254038 0.00000
0.0000 0.00000 25.00000
ATOMIC_SPECIES

S 32.065 S.pbe-hgh.UPF
Mo 95.94 Mo.pbe-sp-hgh.UPF
Se 78.96 Se.pbe-hgh.UPF


ATOMIC_POSITIONS (angstrom)
S        0.000000000   0.000000000   2.038611513
S        0.000000000   0.000000000   5.121719265
Se       0.000000000  -0.000000000   8.874475491
Se       0.000000000   0.000000000  12.265594331
S        0.000000000  -0.000000000  16.018257986
S        0.000000000   0.000000000  19.101377884
Mo       1.870000000   0.000000000   3.580650275
Mo       1.870000000   0.000000000  10.570030193
Mo       1.870000000   0.000000000  17.559283062


K_POINTS {automatic}
8 8 1   0 0 0

Am I missing something here? I am quite new to quantum espresso. Any help
would be much appreciated. Thanks in advance.

Sincerely yours
Kanak Datta
EEE, BUET
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