[Pw_forum] frequency of NO molecule

[Hong, SamPyo]

Hello,
 
As I looked into the code, I found that that can be done very easily.
Here is a sample script:
 
phonons of NO on metal Ru at Gamma
 &inputph
 tr2_ph=1.0d-14,
 prefix='NO',
 epsil=.false.,
 amass(1)=101.07000,
 amass(2)=14.0,
 amass(3)=16.0,
 outdir='./tmp/',
 fildyn='NO.dynG',
 nat_todo=2, <== Here we specify number of atoms to be displaced.
 /
 0.0 0.0 0.0
 31 32 <== Here we specify atom index in our supercell.
 
That's it. Later I found that INPUT_PH has a mention regarding this.
I wish that this procedure could be explained very clearly in the manual
in coming verion.
 
Thanks.

 Sampyo Hong
______________________________
 Research Associate
 Department of Physics, Kansas State University, Manhattan, KS 66506,
USA.
 E-Mail: likedew at phys.ksu.edu   WEB:
http://www.phys.ksu.edu/personal/likedew
 Phone: +1-785-532-1642           FAX:   +1-785-532-6806
 Favorite quotation:
 "God demonstrates his own love for us in this: While we were still
sinners, Christ died for us."
_______________________________
  

	-----Original Message-----
	From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org]
On Behalf Of Clark Lee
	Sent: Wednesday, September 06, 2006 4:56 AM
	To: pw_forum at pwscf.org
	Subject: Re: [Pw_forum] frequency of NO molecule
	
	
	Yes ! I want to know any methods for solving this problem too.
Anyone know the answer?
	
	
	On 9/6/06, Hong, SamPyo < likedew at phys.ksu.edu
<mailto:likedew at phys.ksu.edu> > wrote: 


		Hello, everyone,
		
		I have a supercell of 32 atoms, 2 of which are a NO
molecule adsorbed on 
		a metallic surface of 30 atoms.
		I want to calculate frequencies of adsorbed NO molecule
only, not those
		for substrate atoms.
		
		How can I do this?
		
		
		My sincere thanks in advance.
		
		Sampyo Hong 
		______________________________
		Research Associate
		Department of Physics, Kansas State University,
Manhattan, KS 66506,
		USA.
		E-Mail: likedew at phys.ksu.edu   WEB:
		http://www.phys.ksu.edu/personal/likedew
		Phone: +1-785-532-1642           FAX:   +1-785-532-6806
		Favorite quotation:
		"God demonstrates his own love for us in this: While we
were still 
		sinners, Christ died for us."
		_______________________________
		
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