[Pw_forum] QHA example

[Elias Albert]

Dear Pandey and all,
Thanks for your reply. I have in fact tried to get the Debye temperature using the executable Debye.x and my input was:
ag2.phdos0.00013 15 31000 10
However the output was weird as it was full of "NaN". What could be the problem? Is it the limits I have inserted?This is a part of the output:
# factor ===  1.0000# The first   moment of phonon frequencies <w>  :            NaN [cm^-1]     NaN [THz]# The second  moment of phonon frequencies <w^2>:            NaN [cm^-2]     NaN[THz^2]# Debye temperature via the first   moment of phonon frequencies:        NaN[ K]# Debye_{\infty}    via the second  moment of phonon frequencies:        NaN[ K]    3.00         NaN      0.00000000             NaN    6.00         NaN      0.00000000             NaN    9.00         NaN      0.00000000             NaN   12.00         NaN      0.00000000             NaN   15.00         NaN      0.00000000             NaN# factor ===  1.0000# The first   moment of phonon frequencies <w>  :            NaN [cm^-1]     NaN [THz]# The second  moment of phonon frequencies <w^2>:            NaN [cm^-2]     NaN[THz^2]# Debye temperature via the first   moment of phonon frequencies:        NaN[ K]# Debye_{\infty}    via the second  moment of phonon frequencies:        NaN[ K]# factor ===  1.0000# The first   moment of phonon frequencies <w>  :            NaN [cm^-1]     NaN [THz]# The second  moment of phonon frequencies <w^2>:            NaN [cm^-2]     NaN[THz^2]# Debye temperature via the first   moment of phonon frequencies:        NaN[ K]# Debye_{\infty}    via the second  moment of phonon frequencies:        NaN[ K]    3.00         NaN      0.00000000             NaN    6.00         NaN      0.00000000             NaN    9.00         NaN      0.00000000             NaN   12.00         NaN      0.00000000             NaN   15.00         NaN      0.00000000             NaN    3.00         NaN      0.00000000             NaN    6.00         NaN      0.00000000             NaN    9.00         NaN      0.00000000             NaN   12.00         NaN      0.00000000             NaN   15.00         NaN      0.00000000             NaN# factor ===  1.0000# The first   moment of phonon frequencies <w>  :            NaN [cm^-1]     NaN [THz]# The second  moment of phonon frequencies <w^2>:            NaN [cm^-2]     NaN[THz^2]# Debye temperature via the first   moment of phonon frequencies:        NaN[ K]# Debye_{\infty}    via the second  moment of phonon frequencies:        NaN[ K]    3.00         NaN      0.00000000             NaN    6.00         NaN      0.00000000             NaN    9.00         NaN      0.00000000             NaN   12.00         NaN      0.00000000             NaN   15.00         NaN      0.00000000             NaN# factor ===  1.0000# The first   moment of phonon frequencies <w>  :            NaN [cm^-1]     NaN [THz]# The second  moment of phonon frequencies <w^2>:            NaN [cm^-2]     NaN[THz^2]# Debye temperature via the first   moment of phonon frequencies:        NaN[ K]# Debye_{\infty}    via the second  moment of phonon frequencies:        NaN[ K]....Your help would be appreciated
Thanks
Elias AlbertoUniversity of DerbyUK

Date: Sat, 27 Apr 2013 09:46:00 +0545
From: pandey.bramha at gmail.com
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] QHA example

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 AlbertoUniversity of DerbyUK

 		 	   		  

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-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)

Dhanbad, INDIA.



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