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Hi,<BR>
The pdos is not similar to phonon dispersion and the frequency is not negative from ph.x.<BR><BR>Yun Song,Kang<BR>Department Physical Science and Technology of Inner Mongolia University.<BR> <BR>
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From: songsong19840614@hotmail.com<BR>To: pw_forum@pwscf.org<BR>Date: Thu, 10 Nov 2011 12:15:50 +0000<BR>Subject: [Pw_forum] QHA frequency is higher than *.freq<BR><BR>
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<DIV dir=ltr>Hi,<BR> Recently,I calculated the phonon dispersion.And I use the *.fc from matdyn q2r.x to calculate frequecy and pdos.But this is a problem the freqency from matdyn.x of QHA is higher than *.freq from matdyn.x of phonon dispersion calculation.Why?Could anyone help me?The other material I use this method did not meet this problem.<BR> The matdyn.in of QHA is:<BR>
<P class=ecxMsoPlainText><SPAN lang=EN-US><FONT size=3 face=ËÎÌå>&input<BR><SPAN> </SPAN>amass(1)=*,<BR><SPAN> </SPAN>amass(2)=*,<BR><SPAN> </SPAN>asr='crystal',<BR><SPAN> </SPAN>flfrc=*.fc,<BR><SPAN> </SPAN>flfrq='frequency'<BR>&end<BR>1183<BR><SPAN> </SPAN>-0.33333<SPAN> </SPAN>0.57735<SPAN> </SPAN>0.81850<SPAN> </SPAN>1.00000<BR><SPAN> </SPAN>-0.30555<SPAN> </SPAN>0.52924<SPAN> </SPAN>0.75029<SPAN> </SPAN>1.00000<BR><SPAN> </SPAN>-0.30555<SPAN> </SPAN>0.57735<SPAN> </SPAN>0.75029<SPAN> </SPAN>1.00000</FONT><BR></SPAN></P>¡¡¡¡¡¡<BR> <BR> The matdyn.in of phonon dispersion calculating is : <BR>
<P class=ecxMsoPlainText><SPAN lang=EN-US><FONT size=3 face=ËÎÌå>&input<BR><SPAN> </SPAN>asr='simple',<SPAN> </SPAN>amass(1)=*, amass(2)=*, <BR><SPAN> </SPAN>flfrc='*.fc', flfrq='*.freq' ,la2F=.false. , <BR><SPAN> </SPAN>/<BR>85<BR><SPAN> </SPAN>0.0000000<SPAN> </SPAN>0.0000000<SPAN> </SPAN>0.3092146, wk =<SPAN> </SPAN>0.0235294<BR><SPAN> </SPAN>0.0555560<SPAN> </SPAN>0.0000000<SPAN> </SPAN>0.3092146, wk =<SPAN> </SPAN>0.0235294<BR><SPAN> </SPAN>0.1111110<SPAN> </SPAN>-0.0000006<SPAN> </SPAN>0.3092146, wk =<SPAN> </SPAN>0.0235294<BR><SPAN> </SPAN>0.1666670<SPAN> </SPAN>0.0000006<SPAN> </SPAN>0.3092146, wk =<SPAN> </SPAN>0.0235294<BR><SPAN> </SPAN>0.2222220<SPAN> </SPAN>0.0000000<SPAN> </SPAN>0.3092146, wk =<SPAN> </SPAN>0.0235294<BR><SPAN> </SPAN>0.2777780<SPAN> </SPAN>0.0000000<SPAN> </SPAN>0.3092146, wk =<SPAN> </SPAN>0.0235294</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-US><FONT size=3 face=ËÎÌå>¡¡¡¡</FONT><BR></P></SPAN><BR>Yun Song,Kang<BR>Department Physical Science and Technology of Inner Mongolia University.<BR></DIV><BR>_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum</DIV> </div></body>
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