wien2k has no module to calculate directly the electron-phonon matrix
elements and average them over the FS.
You have to use the RMTA.
And also for the RMTA there is no "package", you need to know how you
calculate it based on some output of wien2k.
But since I do not remember what exactly is needed, you have to find
that out yourself (and eventually I can help you to locate certain
quantitites, but I'll not do it myself).
On 06/22/2016 03:41 PM, Peram sreenivasa reddy wrote:
Dear Blaha sir,
Thank you very much for your replay.
Here the problem comes in the calculation of <I^2>, square of the
electron-phonon matrix averaged over the Fermi surface. Here my
questions are:
1. To get alone <I^2> value do we need to use the rigid muffin-tin
approximation(RMTA)?
2. Is there any package or code available which can be used the WIEN2k
files as input files?
Thanking you.
On Wed, Jun 22, 2016 at 6:39 PM, Peter Blaha
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote:
No, it is not "printed".
But all the required quantities can be derived from a band structure
calculation and the rigid-muffin-tin approx.
On 06/22/2016 05:53 AM, Peram sreenivasa reddy wrote:
Dear WIEN2k,
Is it possible to calculate McMillan-Hopfield parameter directly
with
WIEN2k, which is used to calculate electron-phonon coupling of a
particular superconducting material as given in PHYSICAL REVIEW
B 74,
184519 (2006).
I searched in the user guide. But there is no use.
Thanking you ..
--
/P.V.SREENIVASA REDDY/
/Research Scholar
Department of Physics/
/Indian Institute of Technology/
/Hyderabad/
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
<mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300>
FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982>
Email: bl...@theochem.tuwien.ac.at
<mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
/P.V.SREENIVASA REDDY/
/Research Scholar
Department of Physics /
/Indian Institute of Technology/
/Hyderabad/
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
