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<div class="moz-cite-prefix">Dear Wei Li,<br>
<br>
from the header of the dynmat.f90 source code <br>
!<br>
! This program<br>
! - reads a dynamical matrix file produced by the phonon code<br>
! - adds the nonanalytical part (if Z* and epsilon are read from
file),<br>
! applies the chosen Acoustic Sum Rule (if q=0)<br>
! - diagonalise the dynamical matrix<br>
! - calculates IR and Raman cross sections (if Z* and Raman
tensors<br>
! are read from file, respectively)<br>
! - writes the results to files, both for inspection and for
plotting<br>
!<br>
! Input data (namelist "input")<br>
!<br>
! fildyn character input file containing the dynamical matrix<br>
! (default: fildyn='matdyn')<br>
! q(3) real calculate LO modes (add nonanalytic terms)
along<br>
! the direction q (cartesian axis, default:
q=(0,0,0) )<br>
<br>
the value of the vector q (when different from zero) is
interpreted as the direction of propagation of the phonons.<br>
<br>
stefano<br>
<br>
On 25/12/2016 02:20, Wei Li wrote:<br>
</div>
<blockquote
cite="mid:CAK1xNottsYNFJHP+umwRvEr6PfvEp2P5aPYAxkhh8ebObb6=hw@mail.gmail.com"
type="cite">
<div dir="ltr">
<div class="gmail_default" style="font-family:"trebuchet
ms",sans-serif;font-size:small"></div>
<div class="gmail_default" style="font-family:"trebuchet
ms",sans-serif;font-size:small"><span
style="font-family:arial,sans-serif">Hi Friends,</span></div>
<p>I plan to calculate the infrared spectrum of anatase TiO2
bulk using pw.x (scf), ph.x calculates phonon frequencies and
effective charge etc.. Then the dynmat.x is used to calculate
LO-TO splitting.</p>
<div class="gmail_default" style="font-family:"trebuchet
ms",sans-serif;font-size:small;display:inline">The ph.x
calculation is performed at single q, i.e., q=0.0,0.0,0.0 in <a
moz-do-not-send="true" href="http://ph.in">ph.in</a> file</div>
<br>
<div class="gmail_default" style="font-family:"trebuchet
ms",sans-serif;font-size:small;display:inline"></div>
The question is how to define the
<div class="gmail_default" style="font-family:"trebuchet
ms",sans-serif;font-size:small;display:inline"> </div>
propagation direction of LO-TO splitting, q(i), i=1,2,3, in the
<a moz-do-not-send="true" href="http://dynmat.in">dynmat.in</a>
file?
<div><br>
</div>
<div>
<div class="gmail_default" style="font-family:"trebuchet
ms",sans-serif;font-size:small">For instance, how to
set q(1),q(2),q(3)?</div>
<br>
<p><span style="font-family:"trebuchet
ms",sans-serif"> </span><br>
</p>
<br>
<div class="gmail_default" style="font-family:"trebuchet
ms",sans-serif;font-size:small"><br>
</div>
<div class="gmail_default" style="font-family:"trebuchet
ms",sans-serif;font-size:small"><br clear="all">
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<div><br>
</div>
-- <br>
<div class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr"><font face="trebuchet ms, sans-serif"><b><font
style="background-color:rgb(255,255,255)"
color="#000000" size="2">Wei Li</font></b><br>
PhD student</font></div>
<div dir="ltr"><font face="trebuchet ms, sans-serif">State
Key Lab of Theoretical & Computational Chemistry<br>
Institute of Theoretical Chemistry<br>
Jilin University<br>
Changchun, 130023<br>
P.R. China<br>
</font>
<div><font face="trebuchet ms, sans-serif">Email: <a
moz-do-not-send="true"
href="mailto:liwei0099@gmail.com"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:liwei0099@gmail.com">liwei0099@gmail.com</a></a></font></div>
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