Dear users,<br>I want to get LO-TO splitting, using dynmat.x. Following is my input file (<a href="http://dynmat.in">dynmat.in</a>).<br><br><span style="color: rgb(255, 0, 0);"> &input</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> fildyn='ZnO.dyn1',</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);"> asr='crystal', amass(1)=65.39, amass(2)=15.9994,</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> q(1)=0.0, q(2)=0.0, q(3)=0.00,</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);"> filout='dynmat.out',</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> filxsf='dynmat.axsf',</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);"> /</span><br clear="all"><br>After running dynmat.x < <a href="http://dynmat.in">dynmat.in</a> <br>
command it gives the output something like that<br><br> <span style="color: rgb(255, 0, 0);"> Reading Dynamical Matrix from file ZnO.dyn1</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);"> ...Force constants read</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> ...epsilon and Z* read</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);"> Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.750479E-03</span><br style="color: rgb(255, 0, 0);">
<span style="color: rgb(255, 0, 0);"> Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.660223E-02</span><br style="color: rgb(255, 0, 0);"><span style="color: rgb(255, 0, 0);"> A direction for q was not specified:TO-LO splitting will be absent</span><br>
<br>So plz tell me where to specify the direction in <a href="http://dynmat.in">dynmat.in</a> file, to get the LO-TO splitting.<br>-- <br> Bipul Rakshit<br>Research Associate,<br>S N Bose Centre for Basic Sciences,<br>Salt Lake,<br>
Kolkata 700 098<br>India<br>