<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>eigenmodes for degenerate modes are only defined within a unitary transformation</div><div>normalization may also differ in different codes</div><div>codes other than those in the QE distribution may give wrong results ;-)<br><div><div><br></div><div>SB</div><div><br></div><div>On Apr 18, 2011, at 4:32 AM, 昶棘汐 wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span style="font-family: comic sans ms,sans-serif;">Dear all</span><br style="font-family: comic sans ms,sans-serif;"><br style="font-family: comic sans ms,sans-serif;"><span style="font-family: comic sans ms,sans-serif;">i have run the program ph.x and got the outfile *.dyn_G. from what I understand, the diagonalized dynamical matrix should give displacements of each atom. and each column gives the real and imaginary components of the displacements .so in the output<br>
<br><span style="color: rgb(255, 0, 0);">omega( 1) = -0.294635 [THz] = -9.828034 [cm-1]</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);"> ( 0.000006 0.000000 -0.000003 0.000000 0.288697 0.000000 ) </span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> ( 0.000000 0.000000 0.000007 0.000000 0.288697 0.000000 ) </span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);"> ( -0.000006 0.000000 -0.000003 0.000000 0.288697 0.000000 ) </span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> ( 0.000010 0.000000 -0.000006 0.000000 0.288654 0.000000 ) </span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);"> ( 0.000000 0.000000 0.000011 0.000000 0.288654 0.000000 ) </span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> ( -0.000010 0.000000 -0.000006 0.000000 0.288654 0.000000 ) </span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);"> ( 0.000006 0.000000 -0.000003 0.000000 0.288697 0.000000 ) </span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> ( 0.000000 0.000000 0.000007 0.000000 0.288697 0.000000 ) </span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);"> ( -0.000006 0.000000 -0.000003 0.000000 0.288697 0.000000 ) </span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> ( 0.000010 0.000000 -0.000006 0.000000 0.288654 0.000000 ) </span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);"> ( 0.000000 0.000000 0.000011 0.000000 0.288654 0.000000 ) </span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> ( -0.000010 0.000000 -0.000006 0.000000 0.288654 0.000000 ) </span><br style="color: rgb(255, 0, 0);"><br>however it is different from the the outcome of Abinit <br><br><span style="color: rgb(255, 0, 0);">Eigendisplacements </span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> (will be given, for each mode : in cartesian coordinates</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);"> for each atom the real part of the displacement vector,</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> then the imaginary part of the displacement vector)</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);"> Mode number 1 Energy 0.000000E+00</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> Attention : low frequency mode.</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);"> (Could be unstable or acoustic mode)</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">; 1 0.00000000E+00 0.00000000E+00 -2.05634696E-03</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">; 0.00000000E+00 0.00000000E+00 0.00000000E+00</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">; 2 0.00000000E+00 0.00000000E+00 -2.05634695E-03</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">; 0.00000000E+00 0.00000000E+00 0.00000000E+00</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">; 3 0.00000000E+00 0.00000000E+00 -2.05634695E-03</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">; 0.00000000E+00 0.00000000E+00 0.00000000E+00</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">; 4 0.00000000E+00 0.00000000E+00 -2.05634696E-03</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">; 0.00000000E+00 0.00000000E+00 0.00000000E+00</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">; 5 0.00000000E+00 0.00000000E+00 -2.05634696E-03</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">; 0.00000000E+00 0.00000000E+00 0.00000000E+00</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">; 6 0.00000000E+00 0.00000000E+00 -2.05634696E-03</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">; 0.00000000E+00 0.00000000E+00 0.00000000E+00</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">; 7 0.00000000E+00 0.00000000E+00 -2.05634696E-03</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">; 0.00000000E+00 0.00000000E+00 0.00000000E+00</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">; 8 0.00000000E+00 0.00000000E+00 -2.05634695E-03</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">; 0.00000000E+00 0.00000000E+00 0.00000000E+00</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">; 9 0.00000000E+00 0.00000000E+00 -2.05634695E-03</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">; 0.00000000E+00 0.00000000E+00 0.00000000E+00</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">; 10 0.00000000E+00 0.00000000E+00 -2.05634696E-03</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">; 0.00000000E+00 0.00000000E+00 0.00000000E+00</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">; 11 0.00000000E+00 0.00000000E+00 -2.05634696E-03</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">; 0.00000000E+00 0.00000000E+00 0.00000000E+00</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);">; 12 0.00000000E+00 0.00000000E+00 -2.05634696E-03</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);">; 0.00000000E+00 0.00000000E+00 0.00000000E+00<br>
</span><br>how could i understand it .why the QE and Abinit give the different outcome . i hope some help . and thanks in advance <br><br>tanyci<br>nankai university , tianjin<br>china<br></span>
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<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me/">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div></div><div><font class="Apple-style-span" color="#0023E9" size="3"><br></font></div></span><br class="Apple-interchange-newline">
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