<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Hi, <br><br>You should specify q-point like <br><br><div><span style="color: rgb(0, 0, 0);"> </span><span style="color: rgb(255, 0, 0);"><span style="color: rgb(0, 0, 0);"> q(1)=0.01, q(2)=0.0, q(3)=0.00</span><br style="color: rgb(0, 0, 0);"><br style="color: rgb(0, 0, 0);"><span style="color: rgb(0, 0, 0);">but not the Gamma-point.</span><br style="color: rgb(0, 0, 0);"><br style="color: rgb(0, 0, 0);"><span style="color: rgb(0, 0, 0);">Bests,</span><br style="color: rgb(0, 0, 0);"><span style="color: rgb(0, 0, 0);">Eyvaz.</span><br><br></span></div>-------------------------------------------------------------------<br>Prof. Eyvaz Isaev, <br>Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden <br>Theoretical Physics Department, Moscow State Institute of
Steel & Alloys, Russia, <br>isaev@ifm.liu.se, eyvaz_isaev@yahoo.com<div><br></div><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><font face="Tahoma" size="2"><hr size="1"><b><span style="font-weight: bold;">From:</span></b> Bipul Rakshit <bipulrr@gmail.com><br><b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org><br><b><span style="font-weight: bold;">Sent:</span></b> Thu, April 28, 2011 11:27:11 AM<br><b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] LO-TO splitting in dynmat.x<br></font><br>
Dear users,<br>I want to get LO-TO splitting, using dynmat.x. Following is my input file (<a rel="nofollow" target="_blank" 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 rel="nofollow" target="_blank" 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 rel="nofollow" target="_blank" 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>
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