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<body lang=ZH-CN link=blue vlink=purple style='tab-interval:21.0pt'>
<div class=Section1>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;mso-bidi-font-size:10.0pt;font-family:Arial;mso-fareast-font-family:
宋体;color:navy;mso-fareast-language:ZH-CN'><!-- Converted from text/enriched format -->Dear
Dr. <span class=SpellE>Baroni</span>,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;mso-bidi-font-size:10.0pt;font-family:Arial;mso-fareast-font-family:
宋体;color:navy;mso-fareast-language:ZH-CN'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;mso-bidi-font-size:10.0pt;font-family:Arial;mso-fareast-font-family:
宋体;color:navy;mso-fareast-language:ZH-CN'>Can you give me some detailed suggestion?<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;mso-bidi-font-size:10.0pt;font-family:Arial;mso-fareast-font-family:
宋体;color:navy;mso-fareast-language:ZH-CN'>I have some idea but need your opinion:<o:p></o:p></span></font></p>
<p class=MsoNormal><span class=GramE><font size=1 color=navy face=Arial><span
lang=EN-US style='font-size:9.0pt;mso-bidi-font-size:10.0pt;font-family:Arial;
mso-fareast-font-family:宋体;color:navy;mso-fareast-language:ZH-CN'>Firstly ,</span></font></span><font
size=1 color=navy face=Arial><span lang=EN-US style='font-size:9.0pt;
mso-bidi-font-size:10.0pt;font-family:Arial;mso-fareast-font-family:宋体;
color:navy;mso-fareast-language:ZH-CN'> do a calculation on the free SiH4 molecule,<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;mso-bidi-font-size:10.0pt;font-family:Arial;mso-fareast-font-family:
宋体;color:navy;mso-fareast-language:ZH-CN'>Secondly, do a phonon calculation on a
clean surface.<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;mso-bidi-font-size:10.0pt;font-family:Arial;mso-fareast-font-family:
宋体;color:navy;mso-fareast-language:ZH-CN'>Third, do a phonon calculation on the
SiH4+surface<span class=GramE>,.</span><o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;mso-bidi-font-size:10.0pt;font-family:Arial;mso-fareast-font-family:
宋体;color:navy;mso-fareast-language:ZH-CN'>Due to the masses difference, the mode
frequencies of the surface and SiH4, the mode frequencies of SiH4 may be selected
out. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;mso-bidi-font-size:10.0pt;font-family:Arial;mso-fareast-font-family:
宋体;color:navy;mso-fareast-language:ZH-CN'>Do you think it is a way?<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;mso-bidi-font-size:10.0pt;font-family:Arial;mso-fareast-font-family:
宋体;color:navy;mso-fareast-language:ZH-CN'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;mso-bidi-font-size:10.0pt;font-family:Arial;mso-fareast-font-family:
宋体;color:navy;mso-fareast-language:ZH-CN'>Regards<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;mso-bidi-font-size:10.0pt;font-family:Arial;mso-fareast-font-family:
宋体;color:navy;mso-fareast-language:ZH-CN'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;mso-bidi-font-size:10.0pt;font-family:Arial;mso-fareast-font-family:
宋体;color:navy;mso-fareast-language:ZH-CN'>Rongqin woo<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=1 color=navy face=Arial><span lang=EN-US
style='font-size:9.0pt;mso-bidi-font-size:10.0pt;font-family:Arial;mso-fareast-font-family:
宋体;color:navy'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=2 face=Tahoma><span lang=EN-US style='font-size:10.0pt;font-family:Tahoma'>-----Original
Message-----<br>
<b><span style='font-weight:bold'>From:</span></b> pw_forum-admin@pwscf.org
[mailto:pw_forum-admin@pwscf.org] <b><span style='font-weight:bold'>On Behalf
Of </span></b>Stefano Baroni<br>
<b><span style='font-weight:bold'>Sent:</span></b> 2004</span></font><font
size=2><span lang=JA style='font-size:10.0pt;mso-ascii-font-family:Tahoma;
mso-hansi-font-family:Tahoma;mso-bidi-font-family:Tahoma'>年</span></font><font
size=2 face=Tahoma><span lang=EN-US style='font-size:10.0pt;font-family:Tahoma'>6</span></font><font
size=2><span lang=JA style='font-size:10.0pt;mso-ascii-font-family:Tahoma;
mso-hansi-font-family:Tahoma;mso-bidi-font-family:Tahoma'>月</span></font><font
size=2 face=Tahoma><span lang=EN-US style='font-size:10.0pt;font-family:Tahoma'>7</span></font><font
size=2><span lang=JA style='font-size:10.0pt;mso-ascii-font-family:Tahoma;
mso-hansi-font-family:Tahoma;mso-bidi-font-family:Tahoma'>日</span></font><font
size=2 face=Tahoma><span lang=EN-US style='font-size:10.0pt;font-family:Tahoma'>
21:03<br>
<b><span style='font-weight:bold'>To:</span></b> pw_forum@pwscf.org<br>
<b><span style='font-weight:bold'>Subject:</span></b> Re: [Pw_forum] about neb</span></font></p>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>The same way
as for any other system, I guess (i.e. a free SiH4 molecule) <o:p></o:p></span></font></p>
</div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>For the
standpoint of a computer, a "surface" is nothing but a big molecule
with periodic boundary conditions. <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>As any
molecule is treated with periodic boundary conditions in PWscf, you see that
there won't be much difference <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>(if not for
the different weight of the two calculations). Both systems (a free and an
adsorbed molecule) require some <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>thinking
before unleashing supercomputers, though ... <o:p></o:p></span></font></p>
</div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Stefano
Baroni <o:p></o:p></span></font></p>
</div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>On Jun 7,
2004, at 2:54 PM, Wu Rongqin wrote: <o:p></o:p></span></font></p>
</div>
<blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Dear dr.
Paolo, <o:p></o:p></span></font></p>
</div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Can you tell
me how? <o:p></o:p></span></font></p>
</div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Thanks <o:p></o:p></span></font></p>
</div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Rongqin <o:p></o:p></span></font></p>
</div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>-----Original
Message----- <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>From:
pw_forum-admin@pwscf.org [mailto:pw_forum-admin@pwscf.org] On Behalf Of Paolo
Giannozzi <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Sent: 2004</span></font><span
lang=JA style='mso-ascii-font-family:"Hiragino Kaku Gothic Pro";mso-hansi-font-family:
"Hiragino Kaku Gothic Pro"'>年</span><span lang=EN-US>6</span><span lang=JA
style='mso-ascii-font-family:"Hiragino Kaku Gothic Pro";mso-hansi-font-family:
"Hiragino Kaku Gothic Pro"'>月</span><span lang=EN-US>7</span><span lang=JA
style='mso-ascii-font-family:"Hiragino Kaku Gothic Pro";mso-hansi-font-family:
"Hiragino Kaku Gothic Pro"'>日</span><span lang=EN-US> 18:32 <o:p></o:p></span></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>To:
pw_forum@pwscf.org <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Subject: Re:
[Pw_forum] about neb <o:p></o:p></span></font></p>
</div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>On Monday 07
June 2004 07:09, Wu Rongqin wrote: <o:p></o:p></span></font></p>
</div>
<blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>is it
possible to calculate the norm modes of SiH4 absorbed on a surface? <o:p></o:p></span></font></p>
</div>
</blockquote>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>of course it
is, but it may be difficult to get reliable estimates for typical <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>measured
quantites, i.e. changes in frequencies and cross sections <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>upon
adsorption <o:p></o:p></span></font></p>
</div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Paolo <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>-- <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Paolo
Giannozzi e-mail: giannozz@nest.sns.it <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Scuola
Normale Superiore Phone: +39/050-509876, Fax:-563513 <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Piazza dei
Cavalieri 7 I-56126 Pisa, Italy <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>_______________________________________________
<o:p></o:p></span></font></p>
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<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Pw_forum
mailing list <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Pw_forum@pwscf.org
<o:p></o:p></span></font></p>
</div>
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<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>http://www.democritos.it/mailman/listinfo/pw_forum
<o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>_______________________________________________
<o:p></o:p></span></font></p>
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<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Pw_forum
mailing list <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Pw_forum@pwscf.org
<o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>http://www.democritos.it/mailman/listinfo/pw_forum
<o:p></o:p></span></font></p>
</div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
</blockquote>
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<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>--- <o:p></o:p></span></font></p>
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<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Stefano
Baroni --- SISSA & DEMOCRITOS National Simulation Center <o:p></o:p></span></font></p>
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<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>via Beirut
2-4 34014 Trieste Grignano / ‑[+39] 040 3787 406 (tel) -528 (fax) <o:p></o:p></span></font></p>
</div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
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<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Please, if
possible, don't send me MS Word or PowerPoint attachments <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-left:21.0pt;mso-para-margin-left:1.75gd'><font
size=3 face="MS PGothic"><span lang=EN-US style='font-size:12.0pt'>Why? See:
http://www.gnu.org/philosophy/no-word-attachments.html <o:p></o:p></span></font></p>
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