<div dir="ltr"><div>Dear Dr. Gavin, thank you very much for the valuable information.<br><br></div>thanks,<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Feb 28, 2018 at 10:36 AM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<p>As far as I know, WIEN2k still does not include a package to
calculate <I^2> [
<a class="m_-9221738097118845226moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14478.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg14478.html</a>
].</p>
<p>For WIEN2k calculations, I have seen <span id="m_-9221738097118845226gmail-yui_3_14_1_1_1519728677249_1139"><span class="m_-9221738097118845226gmail-collabsible-text" id="m_-9221738097118845226gmail-yui_3_14_1_1_1519728677249_1138"><span class="m_-9221738097118845226gmail-Linkify" id="m_-9221738097118845226gmail-yui_3_14_1_1_1519728677249_1137"><I^2>
calculated with the </span></span></span>Gaspari-Gyorffy
formula [ <a class="m_-9221738097118845226moz-txt-link-freetext" href="https://doi.org/10.1016/j.jallcom.2017.09.299" target="_blank">https://doi.org/10.1016/j.<wbr>jallcom.2017.09.299</a> ].</p>
<p>"We thank W. E. Pickett for sharing the RMTA code with us" [ <span class="m_-9221738097118845226doi-field"><a class="m_-9221738097118845226moz-txt-link-freetext" href="https://doi.org/10.1103/PhysRevB.74.184519" target="_blank">https://doi.org/10.1103/<wbr>PhysRevB.74.184519</a></span>
]<br>
</p>
<p>However, I haven't seen Pickett's [
<a class="m_-9221738097118845226moz-txt-link-freetext" href="http://physics.ucdavis.edu/people/faculty/warren-pickett" target="_blank">http://physics.ucdavis.edu/<wbr>people/faculty/warren-pickett</a> ] RMTA
code available to the general public.<br>
</p>
As I recall, the calculation might require that you modify yourself
atpar.f [
<a class="m_-9221738097118845226moz-txt-link-freetext" href="http://wien.zeus.theochem.tuwien.ac.narkive.com/ffod74Mc/calculation-of-electron-phonon-coupling-constant" target="_blank">http://wien.zeus.theochem.<wbr>tuwien.ac.narkive.com/<wbr>ffod74Mc/calculation-of-<wbr>electron-phonon-coupling-<wbr>constant</a>
].<div><div class="h5"><br>
<br>
<div class="m_-9221738097118845226moz-cite-prefix">On 2/27/2018 3:54 AM, pachineela
rambabu wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr"><span id="m_-9221738097118845226gmail-yui_3_14_1_1_1519728677249_1139"><span class="m_-9221738097118845226gmail-collabsible-text" id="m_-9221738097118845226gmail-yui_3_14_1_1_1519728677249_1138"><span class="m_-9221738097118845226gmail-Linkify" id="m_-9221738097118845226gmail-yui_3_14_1_1_1519728677249_1137">
<div class="m_-9221738097118845226gmail-nova-e-text m_-9221738097118845226gmail-nova-e-text--size-m m_-9221738097118845226gmail-nova-e-text--family-sans-serif m_-9221738097118845226gmail-nova-e-text--spacing-s m_-9221738097118845226gmail-nova-e-text--color-inherit m_-9221738097118845226gmail-redraft-text">Dear
Wien2k, the electron-phonon coupling can be calculated
by using the formula<br>
<br>
</div>
<div class="m_-9221738097118845226gmail-nova-e-text m_-9221738097118845226gmail-nova-e-text--size-m m_-9221738097118845226gmail-nova-e-text--family-sans-serif m_-9221738097118845226gmail-nova-e-text--spacing-s m_-9221738097118845226gmail-nova-e-text--color-inherit m_-9221738097118845226gmail-redraft-text"><b>Lambda=(Eta)/(m<w^2>)</b>,
Here Eta is Hopefield parameter and can be written as<br>
<br>
</div>
<div class="m_-9221738097118845226gmail-nova-e-text m_-9221738097118845226gmail-nova-e-text--size-m m_-9221738097118845226gmail-nova-e-text--family-sans-serif m_-9221738097118845226gmail-nova-e-text--spacing-s m_-9221738097118845226gmail-nova-e-text--color-inherit m_-9221738097118845226gmail-redraft-text"><b>Eta=
N(Ef)*<I^2></b>, Here N(Ef) is total density of
states and <I^2> is the square of electron-phonon
matrix element over fermi surface.<br>
<br>
</div>
<div class="m_-9221738097118845226gmail-nova-e-text m_-9221738097118845226gmail-nova-e-text--size-m m_-9221738097118845226gmail-nova-e-text--family-sans-serif m_-9221738097118845226gmail-nova-e-text--spacing-s m_-9221738097118845226gmail-nova-e-text--color-inherit m_-9221738097118845226gmail-redraft-text">By
using some approximations <w^2> can be written as
0.5*(Theta D^2), here Theta D is Debye temperature. And
m is average atomic mass</div>
<div class="m_-9221738097118845226gmail-nova-e-text m_-9221738097118845226gmail-nova-e-text--size-m m_-9221738097118845226gmail-nova-e-text--family-sans-serif m_-9221738097118845226gmail-nova-e-text--spacing-s m_-9221738097118845226gmail-nova-e-text--color-inherit m_-9221738097118845226gmail-redraft-text">So
the final formula will become as<br>
<br>
</div>
<div class="m_-9221738097118845226gmail-nova-e-text m_-9221738097118845226gmail-nova-e-text--size-m m_-9221738097118845226gmail-nova-e-text--family-sans-serif m_-9221738097118845226gmail-nova-e-text--spacing-s m_-9221738097118845226gmail-nova-e-text--color-inherit m_-9221738097118845226gmail-redraft-text"><b>Lambda=(N(Ef)*<I^2>)/(m*0.5*<wbr>Theta
D^2).</b><br>
<br>
</div>
<div class="m_-9221738097118845226gmail-nova-e-text m_-9221738097118845226gmail-nova-e-text--size-m m_-9221738097118845226gmail-nova-e-text--family-sans-serif m_-9221738097118845226gmail-nova-e-text--spacing-s m_-9221738097118845226gmail-nova-e-text--color-inherit m_-9221738097118845226gmail-redraft-text">Here
i am facing the problem how to approximate the
<I^2> value from wien2K band structure
calculations.<br>
<br>
</div>
<div class="m_-9221738097118845226gmail-nova-e-text m_-9221738097118845226gmail-nova-e-text--size-m m_-9221738097118845226gmail-nova-e-text--family-sans-serif m_-9221738097118845226gmail-nova-e-text--spacing-s m_-9221738097118845226gmail-nova-e-text--color-inherit m_-9221738097118845226gmail-redraft-text">Please
suggest a solution.</div>
</span></span></span><br clear="all">
<br>
-- <br>
<div class="m_-9221738097118845226gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div>
<div><b>P. Rambabu</b><br>
</div>
PhD Scholor<br>
</div>
<div>Physics, IIT Hyderabad<br>
</div>
</div>
Mobile: 9074508220.<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div></div></div>
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<br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><b>P. Rambabu</b><br></div>PhD Scholor<br></div><div>Physics, IIT Hyderabad<br></div></div>Mobile: 9074508220.<br></div></div></div></div></div></div>
</div>