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." _______________________________ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- Standing on the shoulders of Newton -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20060906/04012f7a/attachment.htm
