[Pw_forum] esp_0 for LaAlO3
alan chen
chenhanghuipwscf at gmail.com
Wed Jul 23 17:22:54 CEST 2008
Dear Stefano,
Thank you very much for your previous email.
However, I am now calculating esp_0 of bulk LaAlO3. For a polar
material with large dielectric constant, I expect esp_0 is much larger than
esp_infty. But since all the forces on the atoms are zero, the code does
not know how to move the atoms when I relax them.
By the way, how to calculate esp_0 in principle? Shall I relax the
structure while turning on the electric field?
Sorry to bother you again.
Hanghui
Department of Physics,
Yale University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080723/032e1a3f/attachment.htm
More information about the Pw_forum
mailing list