[Wien] interband transition

shahram solimanpour shsolimanpour at gmail.com
Thu May 16 17:15:28 CEST 2013


Dear Prof.Blaha and other wien2k users,
 I am using wien2k_09 for calculation of the optical properties of the
perovskite oxide. Our calculated band structure composed of 29
occupied band and 23 unoccupied (based on the convention of the Wien2k
 we name the topmost band of the VB as No.29 and bottommost band of
the CB as No.31).
We  find  direct transitions from at and below  24th band to
conduction bands  while we don’t see any transition from 25,26,…,29
bands to conduction bands? How can I interpret it?
Also, I calculate the interband contributions (SWITCH 5 in line 4 of
case.injoint), I obtain output files from case.Im_eps_xx_1 until
case.Im_eps_xx_99  but I can't obtain more than 100 files (for example
case.Im_eps_xx_100). I'd like to know how to obtain it ?
I have attached band structure.
I'll appreciate it if you could assist me in this regard and reply my email.
Regards
Shahram


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*$h at hr@m*
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