<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>