Re: [Phonopy-users] What is the unit conversion factor for PWscf?

[Atsushi T. <atz...@gm...>]

Hi,

Have you read the last section of this page?
http://atztogo.github.io/phonopy/theory.html#physical-unit-conversion

Maybe to define default values for calculators is useful. Originally I
wanted to make phonopy as flexible as possible in the user interface
or file formats, but it may be the role of the API now.

Togo

On Thu, Jan 28, 2016 at 8:22 AM, Yin Li <liy...@gm...> wrote:
> Dear Phonopy community,
>
> I am using phonopy combined with PWscf (Quantum Espresso). I want to involve
> the non-analytical correction term into the dynamical matrix. In manual of
> Phonopy, I just can found the unit conversion factor for VASP. I wonder what
> the unit conversion factor in case of pwscf. How it is calculated?
> What's more, once I involve Born effective charge into phonopy setting, is
> it possible to calculate Infrared Intensity at gamma point?
>
> Thank you very much!
>
> Best Regards,
> Yin
> ________________________________
> Dr. Yin Li
> Research Associate
> Department of Biophysics,Medical School, University of Pecs,
> No.12 Szigeti Street, Pecs, H-7624, HUNGARY
> Phone: +36-72-535271/36271
>
> ------------------------------------------------------------------------------
> Site24x7 APM Insight: Get Deep Visibility into Application Performance
> APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month
> Monitor end-to-end web transactions and take corrective actions now
> Troubleshoot faster and improve end-user experience. Signup Now!
> http://pubads.g.doubleclick.net/gampad/clk?id=267308311&iu=/4140
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>



-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...