[Pw_forum] Is Electronic-Enthalpy Functional for Finite Systems Under Pressure implemented in espresso-3.2?

[Hongjun Xiang]

Dear Luke,
Thanks a lot for the information.
It would be useful for my study.

Best regards,
Hongjun Xiang

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H. J. Xiang
Postdoctoral Research Associate
National Renewable Energy Laboratory
http://www4.ncsu.edu/~hxiang/
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lukethulin at netscape.net wrote:
> I have done such a study of biaxial strain on anatase titania to find 
> the derivative of the band gap using both DFT and GW approximation. 
> For small strain, the error between the two methods was ~5% and grows 
> rapidly to ~15% as the strain increases. Maybe this information is useful.
>
> Luke Thulin
> Nanoptek Corp.
> Maynard, MA
>