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Dear All,<BR>
<BR>
I worked through example 06 but i am still getting the error which again is:<BR>
<BR>
<BR>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>Program PHONON<SPAN> </SPAN>v.4.1.2<SPAN> </SPAN>starts ...<BR><SPAN> </SPAN>Today is 31Mar2010 at 16:15:30 <BR><BR><SPAN> </SPAN>Ultrasoft (Vanderbilt) Pseudopotentials<BR><BR><SPAN> </SPAN>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR><SPAN> </SPAN>from phq_readin : error #<SPAN> </SPAN>1<BR><SPAN> </SPAN>reading inputph namelist<BR><SPAN> </SPAN>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR><BR><SPAN> </SPAN>stopping ...</FONT></SPAN></P>
<SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3></FONT></SPAN> <BR>
<SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT face=Verdana>In Example 06 they do not provide X, gamma,...positions. This is the case when one wants to calculate the dispersion at one particular point where providing the nq1 x nq2 xnq3 is no more necessary..I do not know what is going wrong..Here is the input again:</FONT></SPAN><BR>
<SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3></FONT></SPAN> <BR>
<SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3></FONT></SPAN> <BR><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>inputph</FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>tr2_ph=1.0d-14,</FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>prefix='ph mono graphene',</FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>ldisp=.true.</FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>nq1=7, nq2=7, nq3=7</FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>amass(1)=12.00000,</FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>outdir='/tmp/results_MOUJAES/',</FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>fildyn='phmgraphene.dyn'</FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>/</FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"> <BR>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt">thanks</P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"> </P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt">elie moujaes</P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt">University of Nottingham</P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt">NG7 2RD<BR><FONT size=3> </FONT></SPAN></P>
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<BR>> From: giannozz@democritos.it<BR>> Date: Wed, 31 Mar 2010 19:52:37 +0200<BR>> To: pw_forum@pwscf.org<BR>> Subject: Re: [Pw_forum] phonon dispersion for graphene<BR>> <BR>> <BR>> On Mar 31, 2010, at 19:40 , Elie Moujaes wrote:<BR>> <BR>> > N.B: I was trying to use ldisp=true and provide an nq1 x nq2 x nq3 <BR>> > grid and I got the previous error. Any examples dealing with this?<BR>> <BR>> examples/example06<BR>> <BR>> ---<BR>> Paolo Giannozzi, Dept of Physics, University of Udine<BR>> via delle Scienze 208, 33100 Udine, Italy<BR>> Phone +39-0432-558216, fax +39-0432-558222<BR>> <BR>> <BR>> <BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> Pw_forum@pwscf.org<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR> <br /><hr />Not got a Hotmail account? <a href='http://clk.atdmt.com/UKM/go/197222280/direct/01/' target='_new'>Sign-up now - Free</a></body>
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