Dear Pandey,
Thanks for your reply. I have read the README archive. As I understood from
you, we need to apply Ghost_DOS.x to produce another set of phdos. However I
did not understand to what input file shall I apply the executable Ghost_DOS.x.
Thanks
Elias AlbertoUniversity of DerbyUK
Date: Wed, 1 May 2013 20:01:56 +0545
From: pandey.bra...@gmail.com
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] QHA example
Hi Elias,
As if you can see the README file in QHA, you will get a Ghost_DOS.x excutable
file which removes all the NaN condtions occured in PHDOS. So in my
observation, strickly you have to findout the PHDOS file from the QHA directory
itself so that it can overcome the problem of NaN condtions instead of your
calculated PHDOS.
I think you got my point.
On Wed, May 1, 2013 at 6:54 PM, Elias Albert <physics-passion at live.com>
wrote:
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.phdos
0.00013 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.
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
--
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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Pw_forum at pwscf.org
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