[Wien] LDA+U and external magnetic field

[Avijeet Ray]

>
> Dear Wien2k community and Prof. Blaha,
>
>  I am trying to do a calculation using both LDA+U and external magnetic
> field simultaneously. I have seen previous emails regarding this. There is
> an old email where it is suggested how to  implement  both LDA+U and
> external magnetic field.
>

 http://wien.zeus.theochem.tuwien.ac.narkive.com/QtGeqKM4/
lda-u-external-field

There it is also suggested that spin orbit calculation (SO) should be
> performed . I want  to know, is it necessary to do a SO calculation? Since
> the email is quite old, is there any recent update in wien2k in this regard?
>


>  Moreover if someone can provide me the steps to do such a calculation it
> will be very helpful as it is not in the user guide and not much discussed
> in the mailing list.
>

   Any help would be highly appreciated,

  Thanking you
   Avijeet



-- 
Avijeet Ray
Research Scholar
Department of Physics
Indian Institute of Technology Roorkee
Roorkee -247667
Uttarakhand
India
Mob: +91 8938908313
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Re: [Wien] optic (transitions)

[pavel.ondracka]

-- Původní zpráva --

Od: emami seyyed amir abbas 
Komu: wien@zeus.theochem.tuwien.ac.at
Datum: 15. 10. 2016 11:18:32
Předmět: [Wien] optic (transitions)

"
Dear users

I obtained dielectric function curve (both real and imaginary). There are 
some peaks in imaginary part of dielectric function which correspond to 
transition on its band structure. How can i specify which transition in 
bands correspond to those peaks? 

Thanks in advance.

___"
 


Dear Emaji,




in case.injoint you can select switch 5 to "output imaginary part of the 
dielectric tensor for each band combination". This should be roughly what 
you want. Just be extra careful when interpreting the results. Band 
combination actually means band-index combination here, eg. in case of 
bandcrossings in your electronic structure the band index is not what you 
would expect as band in fundamental sense.





Best regards

Pavel




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