Dear Dr. Lorenzo Paulatto and other users<div><br></div><div>First of all, thank you for your advice.<br><div><br></div><div>I have kept trying to figure out the problems by setting 'epsil=true' in '<a href="http://ph.in">ph.in</a>' and hard-coding 'lo_to_split=false' in 'matdyn.f90',</div>
<div>but the results were still the same, and I even wonder if 'lo_to_split' played any roll in my simulation.</div><div><br></div><div>I also looked into other input files, but I didn't find anything suspicious. What's in my mind is that the frequencies should be</div>
<div>reasonably continuous even if the structure defined in my code were not perfectly same as the targeting material. I am still seeking for any advice.</div><div><br></div><div>Meanwhile, I will try different 'K_POINTS' setup in '<a href="http://scf.in">scf.in</a>' that have been set as 'automatic 4 4 4 0 0 0'</div>
<div>I thought '4 4 4 0 0 0' would be okay for most of structures even though it will take longer time due to not pre-defined symmetry points.</div><div>I will give it a shot with '6 6 6 0 0 0'. Please let me know if you have any better suggestion.</div>
<div>For the structure like rhombohedron, should it be some thing like '4 4 6 0 0 0' ?</div><div><br></div><div>Thank you.</div><div><br></div><div>Best Regards,</div><div><br></div><div><br></div><div> <br><br><div class="gmail_quote">
On Fri, Oct 12, 2012 at 11:48 AM, Lorenzo Paulatto <span dir="ltr"><<a href="mailto:lorenzo.paulatto@impmc.upmc.fr" target="_blank">lorenzo.paulatto@impmc.upmc.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="im">On 12 October 2012 01:14, Kyeong-hyun Park <span dir="ltr"><<a href="mailto:kpark39@gmail.com" target="_blank">kpark39@gmail.com</a>></span> wrote:<br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<pre><span style="font-family:arial,helvetica,sans-serif">To manage LO-TO splitting, I also set 'epsil=true'. That's pretty much what I have in my input files.</span></pre>
<pre><font face="arial, helvetica, sans-serif">I hope this is enough description to get a meaningful help. Any advice will be appreciated. Thank you.</font></pre><pre><font face="arial, helvetica, sans-serif"></font></pre>
</blockquote></div><div><br></div></div><div>I'm happy that you managed to write back.. I think your answer pretty much solves the problem: if you use LO-TO splitting than the optical phonons frequency at Gamma will depends on the direction. matdyn.x defines this direction depending on the point that precedes Gamma in its list of q-points.</div>
<div><br></div><div>If for some specific reason, you do not want the splitting to be computes, you could open matdyn.f90 and hard-code lo_to_split to be .FALSE., or edit the dynamical matrix file and remove the value Z*</div>
<div class="HOEnZb"><div class="h5">
<br clear="all"><div><br></div>-- <br><div>Dr. Lorenzo Paulatto </div><div>IdR @ IMPMC -- CNRS & Université Paris 6</div><div>phone: <a href="tel:%2B33%20%280%291%2044275%20084" value="+33144275084" target="_blank">+33 (0)1 44275 084</a> / skype: paulatz</div>
<div>www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a></div>
<div>mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05</div><br>
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