The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

May I suggest you to give us more detail about your calculation, the physical quantities you are considering, the references you use, etc if you would like to start the discussion on the forum. Otherwise even the most eager to chat among us (myself for instance) will not be able to give you any comment. And even if the most knowledgeable readers of this mailing list had time they may just not have enough elements within your email to give you some help. So please, have again a look at the netiquette (http://www.abinit.org/about/?text=../Infos/netiquette). And take some time to write a sensible message that could help others help yourself.
For the present I can just tell you that I do not have the tiniest idea of what you are meaning by "eletrooptical coefficient". Are you just following the tutorial on static non-linear properties (http://www.abinit.org/Infos_v5.2/tutorial/lesson_nlo.html) ?  If so are you sure your calculations are converged and that the experimental data you are using for comparison is describing the very same phenomenon you have simulated with Abinit ?

regards

PMA

On Fri, Mar 28, 2008 at 3:34 AM, 寇良志 <kouliangzhi@nuaa.edu.cn> wrote:

Hello,everyone

 

Recently I calculate the electrooptical coefficient of ZnO with ABINIT, and the result is 6.2pm/V, but from some references the experiment value is 2.6pm/V, the difference is so large! I doubt the validity of tool "ANADDB", but it is just my guess. Any suggestions are welcome. In the other hand,it is difficult to find comparison value calculated from first principles, who can tell me the reasons? Thanks a lot!

 

kouliangzhi

-- 
Pierre-Matthieu Anglade