[Wien] calculation of electron-phonon coupling constant

[Peter Blaha]

In case.output1 you find the relevant "potential parameters", i.e. 
u_l(RMT), du/dr; du/de,...

Otherwise, the routine   atpar.f   calculates the radial wavefunctions.

Regards 

> I´m interested on the electron-phonon coupling constant calculated
> a la Gaspari-Gyorffy. For this, I need the phase shifts for different
> chanels.
> 
> I know that those phase shifts can be obtained from the log-derivitives of
> the radial function
> u_l(r) at the MT radii.
> 
> I would like to know how to extract  u_l(r) and the corresponding log-der
> from WIEN2K code.
> 
> thank you in advance for your help
> 
> Emilio Orgaz
> 
> On 10/13/05, Ashok Kumar Verma <hpps at magnum.barc.ernet.in> wrote:
> > 
> > Dear WIEN users,
> >              Is there anyone who can tell me how  to calculate the
> > electron-phonon coupling constant using WIEN. I saw one paper by P. Blaha
> > (PRB 62, 6774) where this has been done within the rigid muffin-tin
> > approximation. But i dod not knos how to do it.
> > thanking in advance
> > 
> > 
> > 
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
> 
> 
> 
> -- 
> Dr. Emilio Orgaz
> Departamento de Física y Química Teórica
> Facultad de Química, UNAM
> Emilio.Orgaz at gmail.com
> Tel.  5622-3776
> Fax. 5622-3521
> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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