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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 style="MARGIN: 0cm 0cm 0pt" class=MsoPlainText><SPAN style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang=EN-US><FONT size=3 face=宋体>&input<BR><SPAN style="mso-spacerun: yes"> </SPAN>amass(1)=*,<BR><SPAN style="mso-spacerun: yes"> </SPAN>amass(2)=*,<BR><SPAN style="mso-spacerun: yes"> </SPAN>asr='crystal',<BR><SPAN style="mso-spacerun: yes"> </SPAN>flfrc=*.fc,<BR><SPAN style="mso-spacerun: yes"> </SPAN>flfrq='frequency'<BR>&end<BR>1183<BR><SPAN style="mso-spacerun: yes"> </SPAN>-0.33333<SPAN style="mso-spacerun: yes"> </SPAN>0.57735<SPAN style="mso-spacerun: yes"> </SPAN>0.81850<SPAN style="mso-spacerun: yes"> </SPAN>1.00000<BR><SPAN style="mso-spacerun: yes"> </SPAN>-0.30555<SPAN style="mso-spacerun: yes"> </SPAN>0.52924<SPAN style="mso-spacerun: yes"> </SPAN>0.75029<SPAN style="mso-spacerun: yes"> </SPAN>1.00000<BR><SPAN style="mso-spacerun: yes"> </SPAN>-0.30555<SPAN style="mso-spacerun: yes"> </SPAN>0.57735<SPAN style="mso-spacerun: yes"> </SPAN>0.75029<SPAN style="mso-spacerun: yes"> </SPAN>1.00000</FONT><BR></SPAN></P>
………………<BR>
<BR>
The matdyn.in of phonon dispersion calculating is : <BR>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoPlainText><SPAN style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang=EN-US><FONT size=3 face=宋体>&input<BR><SPAN style="mso-spacerun: yes"> </SPAN>asr='simple',<SPAN style="mso-spacerun: yes"> </SPAN>amass(1)=*, amass(2)=*, <BR><SPAN style="mso-spacerun: yes"> </SPAN>flfrc='*.fc', flfrq='*.freq' ,la2F=.false. , <BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR>85<BR><SPAN style="mso-spacerun: yes"> </SPAN>0.0000000<SPAN style="mso-spacerun: yes"> </SPAN>0.0000000<SPAN style="mso-spacerun: yes"> </SPAN>0.3092146, wk =<SPAN style="mso-spacerun: yes"> </SPAN>0.0235294<BR><SPAN style="mso-spacerun: yes"> </SPAN>0.0555560<SPAN style="mso-spacerun: yes"> </SPAN>0.0000000<SPAN style="mso-spacerun: yes"> </SPAN>0.3092146, wk =<SPAN style="mso-spacerun: yes"> </SPAN>0.0235294<BR><SPAN style="mso-spacerun: yes"> </SPAN>0.1111110<SPAN style="mso-spacerun: yes"> </SPAN>-0.0000006<SPAN style="mso-spacerun: yes"> </SPAN>0.3092146, wk =<SPAN style="mso-spacerun: yes"> </SPAN>0.0235294<BR><SPAN style="mso-spacerun: yes"> </SPAN>0.1666670<SPAN style="mso-spacerun: yes"> </SPAN>0.0000006<SPAN style="mso-spacerun: yes"> </SPAN>0.3092146, wk =<SPAN style="mso-spacerun: yes"> </SPAN>0.0235294<BR><SPAN style="mso-spacerun: yes"> </SPAN>0.2222220<SPAN style="mso-spacerun: yes"> </SPAN>0.0000000<SPAN style="mso-spacerun: yes"> </SPAN>0.3092146, wk =<SPAN style="mso-spacerun: yes"> </SPAN>0.0235294<BR><SPAN style="mso-spacerun: yes"> </SPAN>0.2777780<SPAN style="mso-spacerun: yes"> </SPAN>0.0000000<SPAN style="mso-spacerun: yes"> </SPAN>0.3092146, wk =<SPAN style="mso-spacerun: yes"> </SPAN>0.0235294</FONT></SPAN></P>
<P style="MARGIN: 0cm 0cm 0pt" class=MsoPlainText><SPAN style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang=EN-US><FONT size=3 face=宋体>…………</FONT><BR></P></SPAN>
<BR>Yun Song,Kang<BR>Department Physical Science and Technology of Inner Mongolia University.<BR> </div></body>
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