[Pw_forum] Is Electronic-Enthalpy Functional for Finite Systems Under Pressure implemented in espresso-3.2?
Matteo Cococcioni
matteo at umn.edu
Thu Sep 6 18:13:04 CEST 2007
Dear Hongjun,
the electronic enthalpy is not contained in the current official version
of the code (v 3.2).
However it's implemented in the CVS version (README.cvs for instruction
on how to download it) of
the package. Precisely it's contained in the CP part (directory CPV).
Instructions contained in
INPUT_CP should be enough to run a calculation with the electronic
enthalpy. Otherwise feel free to ask for more help.
Regards,
Matteo
Hongjun Xiang wrote:
> Dear all,
> As mentioned in the paper [Phys. Rev. Lett. 94, 145501 (2005)] by
> Cococcioni et al.,
> this feature is implemented in PWSCF. Could someone tell me if this is
> included in the current version of PWSCF (v. 3.2)?
>
> Thank you very much.
>
> Best regards,
> Hongjun Xiang
>
> =============================================================
> H. J. Xiang
> Postdoctoral Research Associate
> National Renewable Energy Laboratory
> http://www4.ncsu.edu/~hxiang/
> =============================================================
>
>
>
>
>
>
>
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