[Wien] A factor in Wavefunction

fatemeh.mirjani f_mirjani at ph.iut.ac.ir
Fri Oct 17 13:15:04 CEST 2008


Dear Prof.Blaha ;

I want to know one point about A,B,C coefficients which are printed in case.almblm . Have been these coefficients multiplied in a special factor ?
I guess that maybe they have been multiplied in a phasefactor that does not matter for the calculation of the charge but which matters for the calculation of Wannier functions. Should I put a factor such as i^L in front of them when I want to calculate Wannier functions?

Another point is about large and small components of u and u-dot which are printed in case.radwf.
I guess that large components have been multiplied in r and small components have been multiplied in rc where c is the speed of light. Am I right?

Thanks in advance for your reply.

Best,
Fatemeh

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|Fatemeh Mirjani                              | Email: f_mirjani at ph.iut.ac.ir  |
|Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
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+----------Physics Department, Isfahan University of Technology, Iran----------+



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