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<DIV dir=ltr align=left><SPAN class=166275715-30012014><FONT color=#0000ff
size=2 face=Arial>Hi Nicki,</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=166275715-30012014><FONT color=#0000ff
size=2 face=Arial></FONT></SPAN> </DIV>
<DIV dir=ltr align=left><SPAN class=166275715-30012014><FONT color=#0000ff
size=2 face=Arial>Sorry I didn't quite follow you: as I understand - correct me
if I'm wrong - what you are trying to get is a product of delta functions(?!).
They don't have any relations whatsoever with electron-phonon interactions. Am I
right? If you don't mind, would you like to tell me why you are tring to get
this quantity?</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=166275715-30012014><FONT color=#0000ff
size=2 face=Arial></FONT></SPAN> </DIV>
<DIV dir=ltr align=left><SPAN class=166275715-30012014><FONT color=#0000ff
size=2 face=Arial>The shifting of Fermi energy is done by manually adding 0.05
electrons *within the code*, rather than tot_charge - in the latter way QE
calculates forces and phonons with the charged system. But the convergence with
respect to smearing is done by visual examination :P - I don't yet know of
something that quantifies this criterion :( </FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=166275715-30012014><FONT color=#0000ff
size=2 face=Arial></FONT></SPAN> </DIV>
<DIV dir=ltr align=left><SPAN class=166275715-30012014><FONT color=#0000ff
size=2 face=Arial>you are welcome</FONT></SPAN></DIV>
<DIV dir=ltr align=left><SPAN class=166275715-30012014><FONT color=#0000ff
size=2 face=Arial>fzm</FONT></SPAN></DIV><BR>
<DIV dir=ltr lang=fr class=OutlookMessageHeader align=left>
<HR tabIndex=-1>
<FONT size=2 face=Tahoma><B>De :</B> pw_forum-bounces@pwscf.org
[mailto:pw_forum-bounces@pwscf.org] <B>De la part de</B>
nicvok<BR><B>Envoyé :</B> 30 janvier 2014 05:17<BR><B>À :</B>
pw_forum@pwscf.org<BR><B>Objet :</B> Re: [Pw_forum] electron-phonon
coupling, nesting, double-delta<BR></FONT><BR></DIV>
<DIV></DIV>
<BLOCKQUOTE type="cite"></BLOCKQUOTE>
<DIV>Dear Zimin, </DIV>
<DIV><BR></DIV>
<DIV>indeed I try to represent the q-resolved spectral function \alpha^2F(\nu,q)
as eq.(3) in your paper, but </DIV>
<DIV>WITHOUT the square of the interaction strength eq.(2). So what remains is
the q-resolved nesting-function. </DIV>
<DIV>Nevertheless, I found your paper quite interesting. How do you technically
achieved the rigid-band shift? Did you add </DIV>
<DIV>the additional 0.05 electrons by setting tot_charge = 0.0500000? How
do you control the convergence of </DIV>
<DIV>the electron-phonon parameter \Lambda or the Eliashberg function with
respect to the smearing of the </DIV>
<DIV>double-delta integral if you are so close to the bandedge? I would really
appreciate your answers and ideas.</DIV>
<DIV><BR></DIV>
<DIV>thanks a lot</DIV>
<DIV>Nicki</DIV>
<DIV><BR>-------------------------------------------------------------<BR>Nicki
Frank Hinsche, Dr. rer. nat.<BR>Institute of physics - Theoretical
physics,
<DIV>Martin-Luther-University Halle-Wittenberg, </DIV>
<DIV>Von-Seckendorff-Platz 1, Room 1.07 </DIV>
<DIV>D-06120 Halle/Saale, Germany<BR>Tel.: ++49 345
5525460<BR>-------------------------------------------------------------</DIV></DIV>
<DIV><BR></DIV>
<DIV><BR></DIV>
<BLOCKQUOTE type="cite">
<BLOCKQUOTE type="cite">To: "PWSCF Forum" <<A
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A>><BR>Message-ID: <<A
href="mailto:FB5F7460B39A4740A5EA3234900DA8E11DA527@WPEXCV106.hydroqc.hydro.qc.ca">FB5F7460B39A4740A5EA3234900DA8E11DA527@WPEXCV106.hydroqc.hydro.qc.ca</A>><BR>Content-Type:
text/plain;<SPAN style="WHITE-SPACE: pre" class=Apple-tab-span>
</SPAN>charset="iso-8859-1"<BR><BR>Hi Nicki,<BR>Let me know if this is what
you are trying to do:<BR><A
href="http://prb.aps.org/abstract/PRB/v88/i18/e184302">http://prb.aps.org/abstract/PRB/v88/i18/e184302</A><BR>fzm <BR></BLOCKQUOTE><BR>-----Message
d'origine-----<BR>De : <A
href="mailto:pw_forum-bounces@pwscf.org">pw_forum-bounces@pwscf.org</A> [<A
href="mailto:pw_forum-bounces@pwscf.org">mailto:pw_forum-bounces@pwscf.org</A>]
De la part de nicvok<BR>Envoy? : 27 janvier 2014 13:28<BR>? : <A
href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A><BR>Objet : [Pw_forum]
electron-phonon coupling, nesting, double-delta<BR><BR>Dear all,<BR><BR>I am
trying to extract the nesting function/double delta X(q,\nu) (sim. to
eq.(22)/(A1) in Wierzbowska et al. <A
href="http://arxiv.org/abs/cond-mat/0504077)">http://arxiv.org/abs/cond-mat/0504077)</A><BR>out
of QE503. I would like to have it in the same way as the phonon linewidth
g(q,\nu) (gamma(i,n) in matdyn.f90).<BR>A starting point would be
gf(mu,nu,isig) in elphon.f90 and/or phase_space in elphsum_simple in
elphon.f90, which should both represent the double delta by using gaussians.
However, I am right now puzzled and wondering where I have to search/work for
an direct output of the nesting function for arbitrary q?<BR><BR>I would
appreciate any hint.<BR>Nicki<BR></BLOCKQUOTE><BR></BODY></HTML>