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<DIV><SPAN class=005250519-06092006><FONT face=Arial color=#0000ff
size=2>Hello,</FONT></SPAN></DIV>
<DIV><SPAN class=005250519-06092006><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=005250519-06092006><FONT face=Arial color=#0000ff size=2>As I
looked into the code, I found that that can be done very
easily.</FONT></SPAN></DIV>
<DIV><SPAN class=005250519-06092006><FONT face=Arial color=#0000ff size=2>Here
is a sample script:</FONT></SPAN></DIV>
<DIV><SPAN class=005250519-06092006> </SPAN></DIV>
<DIV>phonons of <SPAN class=005250519-06092006>NO on metal Ru
</SPAN>at
Gamma<BR> &inputph<BR> tr2_ph=1.0d-14,<BR> prefix='NO<SPAN
class=005250519-06092006>'</SPAN>,<BR> epsil=.false.,<BR> amass(1)=101.07000,<BR> amass(2)=1<SPAN
class=005250519-06092006>4</SPAN>.0,<BR> amass(3)=1<SPAN
class=005250519-06092006>6</SPAN>.0,<BR> outdir='./tmp/',<BR> fildyn='NO.dynG',<BR> nat_todo=2,<SPAN
class=005250519-06092006> <FONT color=#0000ff><== Here we specify number of
atoms to be displaced.</FONT></SPAN><BR> /<BR> 0.0 0.0
0.0<BR> 31 32<SPAN class=005250519-06092006> <FONT
color=#0000ff><== Here we specify atom index in our
supercell.</FONT></SPAN><BR> </DIV>
<DIV><SPAN class=005250519-06092006><FONT face=Arial color=#0000ff size=2>That's
it. Later I found that INPUT_PH has a mention regarding
this.</FONT></SPAN></DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN class=005250519-06092006>I wish
that this procedure could be explained very clearly in the manual in coming
verion.</SPAN></FONT></DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN
class=005250519-06092006></SPAN></FONT> </DIV>
<DIV><SPAN class=005250519-06092006><FONT face=Arial color=#0000ff
size=2>Thanks.</FONT></SPAN></DIV><!-- Converted from text/plain format -->
<P><FONT size=2> Sampyo
Hong<BR>______________________________<BR> Research
Associate<BR> Department of Physics, Kansas State University, Manhattan, KS
66506, USA.<BR> E-Mail: likedew@phys.ksu.edu WEB: <A
href="http://www.phys.ksu.edu/personal/likedew">http://www.phys.ksu.edu/personal/likedew</A><BR> Phone:
+1-785-532-1642
FAX: +1-785-532-6806<BR> Favorite quotation:<BR> "God
demonstrates his own love for us in this: While we were still sinners, Christ
died for us."<BR>_______________________________<BR> </FONT> </P>
<BLOCKQUOTE style="MARGIN-RIGHT: 0px">
<DIV></DIV>
<DIV class=OutlookMessageHeader lang=en-us dir=ltr align=left><FONT
face=Tahoma size=2>-----Original Message-----<BR><B>From:</B>
pw_forum-admin@pwscf.org [mailto:pw_forum-admin@pwscf.org] <B>On Behalf Of
</B>Clark Lee<BR><B>Sent:</B> Wednesday, September 06, 2006 4:56
AM<BR><B>To:</B> pw_forum@pwscf.org<BR><B>Subject:</B> Re: [Pw_forum]
frequency of NO molecule<BR><BR></FONT></DIV>Yes ! I want to know any methods
for solving this problem too. Anyone know the answer?<BR><BR>
<DIV><SPAN class=gmail_quote>On 9/6/06, <B class=gmail_sendername>Hong,
SamPyo</B> <<A href="mailto:likedew@phys.ksu.edu">
likedew@phys.ksu.edu</A>> wrote:</SPAN>
<BLOCKQUOTE class=gmail_quote
style="PADDING-LEFT: 1ex; MARGIN: 0pt 0pt 0pt 0.8ex; BORDER-LEFT: rgb(204,204,204) 1px solid"><BR>Hello,
everyone,<BR><BR>I have a supercell of 32 atoms, 2 of which are a NO
molecule adsorbed on <BR>a metallic surface of 30 atoms.<BR>I want to
calculate frequencies of adsorbed NO molecule only, not those<BR>for
substrate atoms.<BR><BR>How can I do this?<BR><BR><BR>My sincere thanks in
advance.<BR><BR>Sampyo Hong <BR>______________________________<BR>Research
Associate<BR>Department of Physics, Kansas State University, Manhattan, KS
66506,<BR>USA.<BR>E-Mail: <A
href="mailto:likedew@phys.ksu.edu">likedew@phys.ksu.edu</A>
WEB:<BR><A
href="http://www.phys.ksu.edu/personal/likedew">http://www.phys.ksu.edu/personal/likedew</A><BR>Phone:
+1-785-532-1642
FAX: +1-785-532-6806<BR>Favorite quotation:<BR>"God demonstrates
his own love for us in this: While we were still <BR>sinners, Christ died
for
us."<BR>_______________________________<BR><BR>_______________________________________________<BR>Pw_forum
mailing list<BR><A
href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</A><BR><A
href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</A><BR></BLOCKQUOTE></DIV><BR><BR
clear=all><BR>-- <BR>Standing on the shoulders of Newton
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