[Pw_forum] How to apply e field for slab?

[Bahadır salmankurt]

Dear all,

I want to apply e-field this structure. grap + mol.  graphene stands at
0.48  and molecule stands at 0.70 at z direction. in this case, what must
 the values of emaxpos and eopreg be? or Is it correct way to apply e
field? I have read the input file descriptions but it didnt give me a clear
explanation.


&control
    calculation='relax'
    restart_mode='from_scratch',
    prefix='g_a',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir ='****************,
    outdir='*********************,
           etot_conv_thr = 1.0E-4,
           forc_conv_thr = 1.0D-3,
     nstep = 1000 ,
     dt = 150,
     wf_collect=.true.,
     verbosity='high',
 /
 &system
    ibrav=0,celldm(1)=1.8897,
    nat= 65, ntyp=3,
    ecutwfc =35.0,
    ecutrho=380,
    occupations='smearing',
    smearing='mp',
    degauss=0.001,

vdw_corr=’Grimme-D2’

charge= -1.0

  edir=3

eamp=0.001945

* emaxpos =?*

* eopreg =?*

    /
 &electrons
    conv_thr =  1.0d-10,
    mixing_beta = 0.7,
    electron_maxstep=1000,
    mixing_mode='local-TF',
 /
&ions
ion_dynamics='bfgs'
/
&cell
/
CELL_PARAMETERS
12.345814234   0.000000000   0.00000
  -6.172907117  10.691788754   0.00000
   0.000000000   0.00000  19.051143164
 ATOMIC_SPECIES
C 12.011 C.pbe-van_ak.UPF
N 14.007  N.pbe-van_ak.UPF
H 1.008  H.pbe-van_ak.UPF
ATOMIC_POSITIONS {crystal}
C        0.066760676   0.133749415   0.488303216 0 0 0
C        0.266720611   0.133765082   0.488239472
*

*

*

H        0.821181349   0.579809532   0.700930844
H        0.669410768   0.342566606   0.704718087
K_POINTS {automatic}
3 3 1 1 1 1
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