<div dir="ltr"><div><div>Hi Elias,<br></div>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.<br>
</div>I think you got my point.<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, May 1, 2013 at 6:54 PM, Elias Albert <span dir="ltr"><<a href="mailto:physics-passion@live.com" target="_blank">physics-passion@live.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div dir="ltr">Dear Pandey and all,<div><br></div><div>Thanks for your reply. I have in fact tried to get the Debye temperature using the executable Debye.x and my input was:</div><div><br></div><div><div>ag2.phdos</div>
<div>0.0001</div><div>3 15 3</div><div>1000 10</div><div><br></div><div>However the output was weird as it was full of "NaN". What could be the problem? Is it the limits I have inserted?</div><div>This is a part of the output:</div>
<div><br></div><div><div># factor === 1.0000</div><div># The first moment of phonon frequencies <w> : NaN [cm^-1] NaN [THz]</div><div># The second moment of phonon frequencies <w^2>: NaN [cm^-2] NaN[THz^2]</div>
<div># Debye temperature via the first moment of phonon frequencies: NaN[ K]</div><div># Debye_{\infty} via the second moment of phonon frequencies: NaN[ K]</div><div> 3.00 NaN 0.00000000 NaN</div>
<div> 6.00 NaN 0.00000000 NaN</div><div> 9.00 NaN 0.00000000 NaN</div><div> 12.00 NaN 0.00000000 NaN</div><div> 15.00 NaN 0.00000000 NaN</div>
<div># factor === 1.0000</div><div># The first moment of phonon frequencies <w> : NaN [cm^-1] NaN [THz]</div><div># The second moment of phonon frequencies <w^2>: NaN [cm^-2] NaN[THz^2]</div>
<div># Debye temperature via the first moment of phonon frequencies: NaN[ K]</div><div># Debye_{\infty} via the second moment of phonon frequencies: NaN[ K]</div><div># factor === 1.0000</div><div># The first moment of phonon frequencies <w> : NaN [cm^-1] NaN [THz]</div>
<div># The second moment of phonon frequencies <w^2>: NaN [cm^-2] NaN[THz^2]</div><div># Debye temperature via the first moment of phonon frequencies: NaN[ K]</div><div># Debye_{\infty} via the second moment of phonon frequencies: NaN[ K]</div>
<div> 3.00 NaN 0.00000000 NaN</div><div> 6.00 NaN 0.00000000 NaN</div><div> 9.00 NaN 0.00000000 NaN</div><div> 12.00 NaN 0.00000000 NaN</div>
<div> 15.00 NaN 0.00000000 NaN</div><div> 3.00 NaN 0.00000000 NaN</div><div> 6.00 NaN 0.00000000 NaN</div><div> 9.00 NaN 0.00000000 NaN</div>
<div> 12.00 NaN 0.00000000 NaN</div><div> 15.00 NaN 0.00000000 NaN</div><div># factor === 1.0000</div><div># The first moment of phonon frequencies <w> : NaN [cm^-1] NaN [THz]</div>
<div># The second moment of phonon frequencies <w^2>: NaN [cm^-2] NaN[THz^2]</div><div># Debye temperature via the first moment of phonon frequencies: NaN[ K]</div><div># Debye_{\infty} via the second moment of phonon frequencies: NaN[ K]</div>
<div> 3.00 NaN 0.00000000 NaN</div><div> 6.00 NaN 0.00000000 NaN</div><div> 9.00 NaN 0.00000000 NaN</div><div> 12.00 NaN 0.00000000 NaN</div>
<div> 15.00 NaN 0.00000000 NaN</div><div># factor === 1.0000</div><div># The first moment of phonon frequencies <w> : NaN [cm^-1] NaN [THz]</div><div># The second moment of phonon frequencies <w^2>: NaN [cm^-2] NaN[THz^2]</div>
<div># Debye temperature via the first moment of phonon frequencies: NaN[ K]</div><div># Debye_{\infty} via the second moment of phonon frequencies: NaN[ K]</div></div><div>.</div><div>.</div><div>.</div>
<div>.</div><div>Your help would be appreciated</div><div><br></div><div>Thanks</div><div><br></div><div><div>Elias Alberto</div><div>University of Derby</div><div>UK</div></div><div><br></div><br><div><div></div><hr>Date: Sat, 27 Apr 2013 09:46:00 +0545<br>
From: <a href="mailto:pandey.bramha@gmail.com" target="_blank">pandey.bramha@gmail.com</a><br>To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>Subject: Re: [Pw_forum] QHA example<br><br><div dir="ltr">
<div><div><div><div>Dear Elias,<br></div>First you go into Example directory of QHA. There you find 'Edit_Me' file. Edit that file corresponding to your needs.<br></div>Then there is another file 'Run_Me' script and run it. You will find your Debye tempearture setting in your Edit_Me file.<br>
</div>For QHA, you have to only required IFC file as a input that is *.fc extension which is obtained by q2r.x utility.<br></div>I hope it will help you.<br></div><div><br><br><div>
On Sat, Apr 27, 2013 at 12:38 AM, Elias Albert <span dir="ltr"><<a href="mailto:physics-passion@live.com" target="_blank">physics-passion@live.com</a>></span> wrote:<br><blockquote style="border-left:1px #ccc solid;padding-left:1ex">
<div><div dir="ltr">Dear all,<div><br></div><div>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.</div>
<div><br></div><div>(1) Can anyone please tell me explicitly what the inputs should be? I have already done the PHDOS for my system.</div><div><br></div><div>(2) what executable should I use for both? is it the fqha.x?</div>
<div><br></div><div>Thank you in advance</div><div><br></div><div>Elias Alberto</div><div>University of Derby</div><div>UK</div><div><br></div><div><br></div> </div></div>
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<br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>
Dhanbad, INDIA.<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Indian School of Mines(ISM)<br>
Dhanbad, INDIA.<br>
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