[Pw_forum] Question about work function

[Alexander G. Kvashnin]

Dear espresso users!

I'll try to calculate work function under the finite electric field using
tefield flag.
But I didn't obtain any differences with the case without electric field, I
didn't notice any inluence of sawlike potential.
I attached my input file. Could anybody told me, what's wrong?

&CONTROL
  calculation = "scf",
  pseudo_dir  = "./",
  outdir      = "./",
  restart_mode = "from_scratch",
  prefix = "ex1",
  tefield = .true.
  dipfield = .true.
/
&SYSTEM
  ibrav       = 0,
  nat         = 9,
  ntyp        = 2,
  ecutwfc     = 30.D0,
  occupations = "smearing",
  smearing    = "m-v",
  degauss     = 0.05D0,
  nr3         = 144,
  edir = 2,
  eamp = 0.002  ,
  emaxpos = 0.9,
  eopreg = 0.2,
/
&ELECTRONS
  conv_thr    = 1.D-10,
  mixing_beta = 0.7D0,

/

&IONS
  ion_dynamics='bfgs',
  pot_extrapolation = "first_order",
 /
&CELL
   cell_dynamics = 'bfgs' ,
   cell_factor = 1.6,
   press = 0 ,
   !cell_dofree = 'xyz',
/


ATOMIC_SPECIES
H  1.0079   H.pz-vbc.UPF
C  12.0107  C.pz-vbc.UPF

ATOMIC_POSITIONS angstrom
C       -0.009799755      3.916644416     -0.001504366
***
***
H        0.000000000      0.000000000      0.000000000


CELL_PARAMETERS
4.669187146 0 0
0 16.10277883 0
0 0 18.90359168


K_POINTS {automatic}
10 1 1 0 0 0


Thank you!

-- 
Sincerely yours
*Alexander G. Kvashnin*
--------------------------------------------------------------------------------------------------------------------------------
Second year of master degree study
Moscow Institute of Physics and Technology          http://mipt.ru/
141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia

Junior research scientist
Technological Institute for Superhard
and Novel Carbon Materials
http://www.ntcstm.troitsk.ru/
142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia
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