[Pw_forum] Dielectric constant of Monolyer MoS2 in .ph

Kanak Datta kanakeee08 at gmail.com
Sat Aug 8 22:48:06 CEST 2015


Dear researchers

Is it possible to calculate static dielectric constant of mono/bi layer
MoS2 using .ph package in quantum espresso? I have performed self
consistent formulation already and have been using the following code for
.ph package found in a tutorial:
&inputph
  tr2_ph=1.0d-14,
  prefix='MoS210',
  epsil=.true.
  outdir='D:\QuantumEspresso\Quantum ESPRESSO 64-bit 5.1.2-
mpich2\MoS210\outdir',
  !outdir='./'
  fildyn='MoS210.dynG',
 /
 0.0 0.0 0.0

The code however would terminate saying " no elec. field with
metals".....can anyone please help me with this?

Thanks in advance.
Sincerely yours
Kanak Datta
Dept. of EEE, BUET
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