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.bra...@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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