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Dera Prof. Isaev,<BR>
<BR>
Thanks a lot for the info. I have read the example which is I guess Example 7 in the guide but did not quite understand it.Anyhow will look out other examples .<BR>
<BR>
regards<BR>
<BR>
Elie<BR> <BR>
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Date: Mon, 7 Feb 2011 08:09:21 -0800<BR>From: eyvaz_isaev@yahoo.com<BR>To: pw_forum@pwscf.org<BR>Subject: Re: [Pw_forum] error ephsum using ph.x<BR><BR>
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<DIV style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman,new york,times,serif">Dear Elie,<BR><BR><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>>from elphsum : error #<SPAN> </SPAN>2<BR><SPAN>> </SPAN>q is not a vector in the dense grid</FONT></SPAN><BR>
<DIV><BR>That means k-points set used in the first scf step and what you specified in elph.in file are incompatible, i.e. nq1,nq2,nq3 are not divisors of that numbers used to generate dense k-points <BR>set.<BR><BR>Regarding lambda.x, I guess, there was an example file (an input file) where an explanation was done. If you can not find it (please search before) then contact me.<BR>Besides, all info calculated via lambda.x can now be obtained using matdyn.x<BR><BR>Bests,<BR>Eyvaz. <BR><BR></DIV>-------------------------------------------------------------------<BR>Prof. Eyvaz Isaev, <BR>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <BR>Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, <BR>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com
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<B><SPAN style="FONT-WEIGHT: bold">From:</SPAN></B> Elie Moujaes <elie.moujaes@hotmail.co.uk><BR><B><SPAN style="FONT-WEIGHT: bold">To:</SPAN></B> pw_forum@pwscf.org<BR><B><SPAN style="FONT-WEIGHT: bold">Sent:</SPAN></B> Mon, February 7, 2011 4:51:07 PM<BR><B><SPAN style="FONT-WEIGHT: bold">Subject:</SPAN></B> [Pw_forum] error ephsum using ph.x<BR></FONT><BR>
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<FONT face="Courier New" size=3>Dear all,</FONT><BR><FONT face="Courier New" size=3></FONT> <BR><FONT face="Courier New" size=3>(1) First of all sorry to bombard you with a lot of questions but I am trying to perform the electron phonon calculation of monolayer graphene and I am facing some problems. when performing the ph.x command, after some time, I get an error:</FONT><BR> <BR>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>from elphsum : error #<SPAN> </SPAN>2<BR><SPAN> </SPAN>q is not a vector in the dense grid<BR><SPAN> </SPAN>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR><BR><SPAN> </SPAN>stopping ...</FONT><BR></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">This is when trying to do calculations for one particular point. my input file is the following:</SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> </P><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>Electron-Phonon interaction for monolayer graphene</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>&inputph</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>tr2_ph=1.0d-14,</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>prefix='elphmonograph',</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>fildvscf='mgraphdv',</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>amass(1)=12.0107,<SPAN> </SPAN></FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>outdir='/tmp/results_MOUJAES/',</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>fildyn='elphmgraph.dyn',</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>elph=.true.,</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>trans=.true.,</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>ldisp=.true.</FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>nq1=8, nq2=8, nq3=1<SPAN> </SPAN></FONT></SPAN></P>
<P class=ecxMsoPlainText><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN> </SPAN>/</FONT></SPAN></P>
<P class=ecxMsoPlainText> </P>
<P class=ecxMsoPlainText>I have tried with lesser points like say nq1=2, nq2=2, nq3=1 and I did not get such an error. </P>
<P class=ecxMsoPlainText> </P>
<P class=ecxMsoPlainText> </P>
<P class=ecxMsoPlainText>(2) My second question is about lambda.x .I have read the example in the QE package but have not really understood it fully. Can anyone briefly explain to me or just point out where there is more explanation about this executable..I fully understtod what it does though..</P>
<P class=ecxMsoPlainText> </P>
<P class=ecxMsoPlainText> </P>
<P class=ecxMsoPlainText>Regards and thanks for your time</P>
<P class=ecxMsoPlainText> </P>
<P class=ecxMsoPlainText>Elie Moujaes</P>
<P class=ecxMsoPlainText>University of Nottingham</P>
<P class=ecxMsoPlainText>NG7 2RD</P>
<P class=ecxMsoPlainText>UK</P></SPAN></DIV></DIV></DIV><BR><BR>_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum </body>
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