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<DIV><FONT face=Verdana color=#0000ff size=2>Dear Liyan,</FONT></DIV>
<DIV><FONT face=Verdana color=#0000ff size=2></FONT> </DIV>
<DIV><FONT face=Verdana color=#0000ff size=2>Please check the corresponding
masses for Ca and C as suggested by Paolo.</FONT></DIV>
<DIV><FONT face=Verdana color=#0000ff size=2></FONT> </DIV>
<DIV><FONT face=Verdana color=#0000ff size=2>Regards</FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV align=left>
<DIV align=left><FONT face=Verdana size=2>
<HR style="WIDTH: 122px; HEIGHT: 2px" SIZE=2>
</FONT></DIV>
<DIV><FONT color=#c0c0c0><FONT face=Verdana size=2>yanmingma</FONT></DIV>
<DIV><FONT face=Verdana size=2>2006-10-10</FONT></FONT></DIV></DIV>
<DIV><FONT face=Verdana size=2>
<HR>
</FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2><STRONG>发件人：</STRONG> li
yan</FONT></FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2><STRONG>发送时间：</STRONG>
2006-10-10 04:34:12</FONT></FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2><STRONG>收件人：</STRONG>
pw_forum@pwscf.org</FONT></FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2><STRONG>抄送：</STRONG> </FONT></FONT></DIV>
<DIV><FONT face=Verdana><FONT size=2><STRONG>主题：</STRONG> [Pw_forum] Re： Re:
[Pw_forum] Problem of the underestimation of the frequency caused by
matdyn.x</FONT></FONT></DIV>
<DIV><FONT face=Verdana size=2></FONT> </DIV>
<DIV><FONT face=Verdana size=2>
<DIV> </DIV>
<DIV> i'm sorry to
have make a mistake about my problem. The system is <STRONG>CaC6 instead of
FeO</STRONG> . i select one of the dyn files, the the
frequencis at q point are:</DIV>
<DIV> q = ( 0.000000000
0.000000000 0.286236050 )<BR> omega( 1)
= 1.432232 [THz]
= 47.774442 [cm-1]<BR>
omega( 2) = 1.432232 [THz]
= 47.774442 [cm-1]<BR>
omega( 3) = 3.262337 [THz]
= 108.820586 [cm-1]<BR> omega(
4) = 3.262337 [THz]
= 108.820586 [cm-1]<BR> omega(
5) = 3.587688 [THz]
= 119.673169 [cm-1]<BR> omega(
6) = 8.461922 [THz]
= 282.261207 [cm-1]<BR> omega(
7) = 12.447993 [THz] =
415.223105 [cm-1]<BR> omega( 8)
= 12.447993 [THz] =
415.223105 [cm-1]<BR> omega( 9)
= 13.116535 [THz] =
437.523408 [cm-1]<BR> omega(10)
= 13.116535 [THz] =
437.523408 [cm-1]<BR> omega(11)
= 19.159806 [THz] =
639.106575 [cm-1]<BR> omega(12)
= 28.691164 [THz] =
957.040582 [cm-1]<BR> omega(13)
= 29.038383 [THz] =
968.622620 [cm-1]<BR> omega(14)
= 33.223897 [THz] = 1108.237267
[cm-1]<BR> omega(15) =
33.223897 [THz] = 1108.237267
[cm-1]<BR> omega(16) =
33.281138 [THz] = 1110.146637
[cm-1]<BR> omega(17) =
33.281138 [THz] = 1110.146637
[cm-1]<BR> omega(18) =
41.604039 [THz] = 1387.770602
[cm-1]<BR> omega(19) =
42.074591 [THz] = 1403.466608
[cm-1]<BR> omega(20) =
43.376807 [THz] = 1446.904149
[cm-1]<BR> <STRONG> omega(21)
= 43.376807 [THz] = 1446.904149
[cm-1]<BR></STRONG>while in the matdyn.modes file, the frequencies of the
modes at the same point becom</DIV>
<DIV> q =
0.0000 0.0000
0.2862<BR> omega( 1)
= 0.867379 [THz]
= 28.932849 [cm-1]<BR>
omega( 2) = 0.867380 [THz]
= 28.932870 [cm-1]<BR>
omega( 3) = 2.308488 [THz]
= 77.003380 [cm-1]<BR>
omega( 4) = 4.689393 [THz]
= 156.422366 [cm-1]<BR> omega(
5) = 4.689394 [THz]
= 156.422387 [cm-1]<BR> omega(
6) = 6.821788 [THz]
= 227.551869 [cm-1]<BR> omega(
7) = 6.821788 [THz]
= 227.551870 [cm-1]<BR> omega(
8) = 8.276312 [THz]
= 276.069874 [cm-1]<BR> omega(
9) = 8.276312 [THz]
= 276.069882 [cm-1]<BR>
omega(10) = 10.491723 [THz]
= 349.968534 [cm-1]<BR>
omega(11) = 13.134275 [THz]
= 438.115167 [cm-1]<BR>
omega(12) = 15.696771 [THz]
= 523.591396 [cm-1]<BR>
omega(13) = 15.903656 [THz]
= 530.492373 [cm-1]<BR>
omega(14) = 18.187294 [THz]
= 606.666874 [cm-1]<BR>
omega(15) = 18.187294 [THz]
= 606.666875 [cm-1]<BR>
omega(16) = 18.222317 [THz]
= 607.835092 [cm-1]<BR>
omega(17) = 18.222317 [THz]
= 607.835098 [cm-1]<BR>
omega(18) = 22.768578 [THz]
= 759.483060 [cm-1]<BR>
omega(19) = 23.037730 [THz]
= 768.461058 [cm-1]<BR>
omega(20) = 23.744563 [THz]
= 792.038631 [cm-1]<BR> <STRONG>
omega(21) = 23.744563 [THz]
= 792.038632 [cm-1]</STRONG> </DIV>
<DIV>that is to say that all the frequencies are underestimated after using
q2r.x and matdyn.x. what's the prpblem with it?</DIV>
<DIV>Thank you very much. <BR><B><I>ka <wierzbom@ts.infn.it></I></B>
写道：</DIV>
<BLOCKQUOTE class=replbq
style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">On
Mon, 9 Oct 2006, Paolo Giannozzi wrote:<BR><BR>> On Oct 9, 2006, at 16:15 ,
li yan wrote:<BR>><BR>>> I calculated the phonon frequencies of FeO
for a list of generic<BR>>> q vectors with q2r.x and matdyn.x. In the
FeO.dyn files , the highest <BR>>> frequency is about 43 THz, while it
is about 22 THz in the matdyn.modes <BR>>> file and FeO.freq file. What
problems may occur in the the process?<BR>><BR>> wrong masses?
Paolo<BR>><BR><BR>What q-points and modes of FeO? Are you sure about units,
THz?<BR><BR>Gosia<BR><BR><BR>>
_______________________________________________<BR>> Pw_forum mailing
list<BR>> Pw_forum@pwscf.org<BR>>
http://www.democritos.it/mailman/listinfo/pw_forum<BR>><BR>_______________________________________________<BR>Pw_forum
mailing
list<BR>Pw_forum@pwscf.org<BR>http://www.democritos.it/mailman/listinfo/pw_forum<BR></BLOCKQUOTE><BR>
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