Thanks for your reply.<br>I am working on one of the orthorhombic structures of TiO2.<br>and it is the first time I have faced this problem.<br><br>Yours,<br>M. Abbasnejad<br>University of Tehran<br><br><br><div class="gmail_quote">
On Thu, Apr 7, 2011 at 12:04 PM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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what is your system ?<br>
born effective charges are not necessarily hermitian although very
often they are.<br>
stefano<div><div></div><div class="h5"><br>
<br>
On 04/07/2011 09:28 AM, mohaddeseh abbasnejad wrote:
</div></div><blockquote type="cite"><div><div></div><div class="h5">
<pre>Dear all,
Trying to calculate the born effective charges of my case, the obtained
diagonalized principal values of effective charge tensor have imaginary
part.
The system has been relaxed carefully using Perdew-Zunger ultrasoft
psuedopotentilas by ecutoff=50 (55) Ry, and performing the BZ integration in
a 6 grid with 27 reduced
number of k points in the irreducible edge of the 1st BZ.
What may cause the problem?
Thanks for any comment.
Yours,
M. Abbasnejad
University of Tehran
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