Hello
I?m trying to evaluate the following Multiple Scattering formula which yield
the
tan of the phase shifts d at the energy E and raddi R.
tan d =(RK j'_l(KR) -b_l j_l(KR) ) / (RK n'_l(KR) -b_l n_l(KR) )
where b_l are the logarithmic derivatives of the radial function u_l at R
and E, K is
sqrt(E) and j, j' n, n' are the spherical bessel the r-derivative of the
spherical bessel
and the corresponding neumann functions.
Everything is tested and works pretty fine.
I tried to evaluate the b_l (logarithmic derivatives of u_l) by means of
the "Potential Parameters"
obtained in lapw1 (sub atpar) employing the linear definition of u_l
u_l(r,E) = u_l(r,E_l) +(E-E_l) du_l/dE
Now, trying to reproduce the well known results for Nb, I obtained
significant differences in the phase-shifts.
I feel that I?m dropping out something in the u_l construction.
In the formal theory, u_l involves two constants A_l and B_l. In atpar they
are already considered?
Any help is acknowledged.
Emilio Orgaz
Post by Peter BlahaIn 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
Post by Dr. Emilio OrgazI?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
Post by Dr. Emilio Orgazthe 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
Post by Dr. Emilio Orgazfrom WIEN2K code.
thank you in advance for your help
Emilio Orgaz
Post by Ashok Kumar VermaDear 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
Post by Dr. Emilio OrgazPost by Ashok Kumar Verma(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
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Dr. Emilio Orgaz
Departamento de F?sica y Qu?mica Te?rica
Facultad de Qu?mica, 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
http://info.tuwien.ac.at/theochem/
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Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
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--
Dr. Emilio Orgaz
Departamento de F?sica y Qu?mica Te?rica
Facultad de Qu?mica, UNAM
Emilio.Orgaz at gmail.com
Tel. 5622-3776
Fax. 5622-3521
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