[QE-users] Polarizability Calculations of water adsorbed on a metal surface

[Jibiao Li]

Dear All,


I notice that example09 shows how to use pw.x and ph.x to calculate dynamic polarizability of methane molecule. 


&inputph
  tr2_ph=1.0d-14,
  prefix='ch4',
  epsil=.true.,
  trans=.false.,
  fpol=.true.,
  amass(1)=12.0107,
  amass(2)=1.00794,
  outdir='$TMP_DIR/',
  fildyn='ch4.dynG',
 /
0.0 0.0 0.0


FREQUENCIES
 2
 0.0d0
 1.5d0



I am eager to know whether I can use the similar approach to calculate Polarizability of a water molecule adsorbed on a metal surface. In this curcirmstance, is my choice of adding "nat_todo" in the input file working ?


Sincerely

Dr. Jibiao Li, 
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibiaoli at yznu.edu.cn, jibiaoli at foxmail.com, jibiao.li at hotmail.com
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