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["Mihir Sen" <mihirsen_01@rediffmail.com>]

Dear Yong Liu ^_^ and Yukihiro,

The forces should be zero for piezoelectricity calculation.
If  relaxation on experimental volume you can get the "real" tensor.  But you  optimize the structure still. Yong Liu ^_^ count nband  (see FAQ) and converge.

I saw a nice picture of perovskite Born tensors in Cond-Matt 0409273. Can we make  piezoelectricity tensor picture?
Mihir Sen



On Mon, 14 Mar 2005 occupierliu@yahoo.com.cn wrote :
>Dear Mihir Sen and Yukihiro Okuno:
>    Thanks for your answers firstly, and you can call me Yong Liu. ^_^
>I've optimized the structure of the cell but I want to calculate the piezoelectric tensor from the experimental strcuture parameters. I think maybe there are "theoretic" and "real" piezoelectric tensors according to experimental and optimized structure parameters. In your option, the optimization is essential? I'll try it again.
>    And for Okuno (is this right? or Yukihiro) you say your input file costs 24hs on PIV 3.0G machine in passing mail. I've try your file on my PIV 3.0G machine but its costed more than two days. Maybe I losted some import things. May I have your *.files and psp files?