Hi Dear Elias, can you please make a conversation in my personal ID so that
this thread can be broken.
On Thu, May 2, 2013 at 7:58 AM, Elias Albert <physics-passion at live.com>wrote:
> 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 Alberto
> University of Derby
> UK
>
>
> ------------------------------
> Date: Wed, 1 May 2013 20:01:56 +0545
>
> From: pandey.bramha at 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
> 0.0001
> 3 15 3
> 1000 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 Alberto
> University of Derby
> UK
>
>
> ------------------------------
> 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 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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>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
>
> _______________________________________________ Pw_forum mailing list
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--
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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