[Wien] Optical properties1

zufengxia at sohu.com zufengxia at sohu.com
Mon Apr 19 13:49:20 CEST 2004


Dear user:
After a good spin-polarized convergence about a ferromagnetic case using Wien2k_03, I did the calculation of optical properties accroding to the user'guide. Since the spin-orbit coupling is not included,I only call the following steps in the interface w2web:

> x lapw2 -fermi -up
> edit case.inop (# in this step, I chosed NKMAX=14 provided in the case.klist,the example is 
                  completely used for the other parameters)
> x optic -up
> edit case.injoint ( all parameters of example are used but BANDINDEX)
> x joint -up
> edit case.inkram (# this file is from example of UG)
> x kram -up

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However I got a surprised  plot that the real parts of the optical conductivity is a horizontal stripe and a diagonal corresponding to theimainary parts from the file case.sigmakup. 

Could anyone tell me the barrier?

Thank you !

Regards

F.X.Zu





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