<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><p>
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