[Pw_forum] QHA example

[Bramha Pandey]

Dear Elias,
First you go into Example directory of QHA. There you find 'Edit_Me' file.
Edit that file corresponding to your needs.
Then there is another file 'Run_Me' script and run it. You will find your
Debye tempearture setting in your Edit_Me file.
For QHA, you have to only required IFC file as a input that is *.fc
extension which is obtained by q2r.x utility.
I hope it will help you.


On Sat, Apr 27, 2013 at 12:38 AM, Elias Albert <physics-passion at live.com>wrote:

> Dear all,
>
> I am trying to compute some thermodynamic properties on a system I am
> working on as well as the Debye temperature. I have looked at the examples
> (Al, Si,...) in the QHA folder; however I got confused about what the
> inputs should be for both the thermodynamic properties and the Debye
> temperature computation.
>
> (1) Can anyone please tell me explicitly what the inputs should be? I have
> already done the PHDOS for my system.
>
> (2) what executable should I use for both? is it the fqha.x?
>
> Thank you in advance
>
> Elias Alberto
> University of Derby
> UK
>
>
>
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-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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