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: [email protected], [email protected], [email protected]
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