<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Verdana
}
--></style>
</head>
<body class='hmmessage'>
Dear all, <BR>
<BR>
I am still using the start_q, last_q, start_irr and last_irr technique (from GRID example) to calculate the phonon dispersion in graphene. Everything is ok until I run ph.x for the first q (q=1 the Gamma point). The input is:<BR>
<BR>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>Phonon dispersion for monolayer graphene<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>&inputph<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>tr2_ph=1.0d-13,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>prefix='phmonog',<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>ldisp=.true.,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>nq1=8, nq2=8, nq3=1<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>start_q=1,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>last_q=1,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>start_irr=1,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>last_irr=4,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>recover=.true.,<o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>amass(1)=12.0107,<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><FONT size=3><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR">outdir='/tmp/results_MOUJAES/q1',<o:p></o:p></SPAN></FONT></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><FONT size=3><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">fildyn='mgraph881.dyn',<o:p></o:p></SPAN></FONT></P>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">/</SPAN><BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"></SPAN> <BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">No errors in running ph.x but teh output is a bit strange like :</SPAN><BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"></SPAN> <BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"></SPAN> <BR><SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">Program PHONON v.4.2<SPAN style="mso-spacerun: yes"> </SPAN>starts on<SPAN style="mso-spacerun: yes"> </SPAN>4Jun2010 at 14:35:33 <BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>This program is part of the open-source Quantum ESPRESSO suite<BR><SPAN style="mso-spacerun: yes"> </SPAN>for quantum simulation of materials; please acknowledge<BR><SPAN style="mso-spacerun: yes"> </SPAN>"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<BR><SPAN style="mso-spacerun: yes"> </SPAN>URL http://www.quantum-espresso.org", <BR><SPAN style="mso-spacerun: yes"> </SPAN>in publications or presentations arising from this work. More details at<BR><SPAN style="mso-spacerun: yes"> </SPAN>http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>Ultrasoft (Vanderbilt) Pseudopotentials<BR><SPAN style="mso-spacerun: yes"> <EM><FONT size=4> </FONT></EM></SPAN><STRONG><EM><FONT size=4>Starting q<SPAN style="mso-spacerun: yes"> </SPAN>2 larger than total number of q points<SPAN style="mso-spacerun: yes"> </SPAN>10 or of last q<SPAN style="mso-spacerun: yes"> </SPAN>1<BR></FONT></EM></STRONG><BR><SPAN style="mso-spacerun: yes"> </SPAN>PHONON<SPAN style="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>7.10s CPU time,<SPAN style="mso-spacerun: yes"> </SPAN>7.91s WALL time<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>INITIALIZATION: <BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>init_vloc<SPAN style="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>0.01s CPU<SPAN style="mso-spacerun: yes"> </SPAN>0.02s WALL (<SPAN style="mso-spacerun: yes"> </SPAN>1 calls)<BR><SPAN style="mso-spacerun: yes"> </SPAN>init_us_1 <SPAN style="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>0.02s CPU<SPAN style="mso-spacerun: yes"> </SPAN>0.02s WALL (<SPAN style="mso-spacerun: yes"> </SPAN>1 calls)<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>DYNAMICAL MATRIX:<BR><BR><BR><BR><BR><BR><BR><BR><BR><BR><BR><BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>General routines<BR><SPAN style="mso-spacerun: yes"> </SPAN>cft3<SPAN style="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>0.02s CPU<SPAN style="mso-spacerun: yes"> </SPAN>0.02s WALL (<SPAN style="mso-spacerun: yes"> </SPAN>3 calls)</SPAN></P>
<SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></SPAN> <BR>
<SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">when I run q=2 (next point with 6 irr representations) with input:</SPAN><BR>
<SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"></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'">Phonon dispersion for monolayer graphene<o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>&inputph<o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>tr2_ph=1.0d-13,<o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>prefix='phmonog',<o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>ldisp=.true.,<o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>nq1=8, nq2=8, nq3=1<o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>start_q=2,<o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>last_q=2,<o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>start_irr=1,<o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>last_irr=6,<o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>recover=.true.,<o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN>amass(1)=12.0107,<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR">outdir='/tmp/results_MOUJAES/q2',<o:p></o:p></SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=PT-BR style="FONT-FAMILY: 'Courier New'; mso-ansi-language: PT-BR"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">fildyn='mgraph881.dyn',<o:p></o:p></SPAN></P>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">/</SPAN><BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"></SPAN> <BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">I get a strange error on the screen (not output file which contains no results):</SPAN><BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"></SPAN> <BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">WARNING : THERE ARE PENDING ERRORS</SPAN><BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">PENDING ERROR (ierr=1)</SPAN><BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">ERROR IN: iotk_open_read (iotk_files.spp:487)</SPAN><BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">PENDING ERROR (ierr =2) UNRECOVERABLE........</SPAN><BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"></SPAN> <BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA">Not sure what all this means. Thanks in adavance for any suffestion...</SPAN><BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"></SPAN> <BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"></SPAN> <BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"></SPAN> <BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"></SPAN> <BR>
<SPAN lang=EN-GB style="FONT-SIZE: 10.5pt; LINE-HEIGHT: 115%; FONT-FAMILY: 'Courier New'; mso-fareast-font-family: Calibri; mso-fareast-theme-font: minor-latin; mso-ansi-language: EN-GB; mso-fareast-language: EN-US; mso-bidi-language: AR-SA"></SPAN></SPAN> <BR>
<SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"> <BR>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><BR></P></SPAN></SPAN> <br /><hr />Get a new e-mail account with Hotmail - Free. <a href='http://clk.atdmt.com/UKM/go/197222280/direct/01/' target='_new'>Sign-up now.</a></body>
</html>