[Wien] Volume optimization and Eloss function.

[Gavin Abo]

If the structure is still hexagonal after the substitution, the starting 
point could be section "5.3 Structure optimization" on lattice parameter 
optimization starting on page 87 in the WIEN2k 23.1 (or 23.2) usersguide 
[1].

There you should see that you may select between two different packages.

If using *optimize*, there is:

[5] VARY A and C (2D-case) (tetragonal or hexagonal lattice)

Or if using *optimize_abc_lapw*, there is:

optimize_abc -t 2

After that, if the structure contains any free positions for atomic 
position optimization, then there is section "5.3.2 Minimization of 
internal parameters" on page 91 of the usersguide [1].

Yes, case.eloss is for the loss function [2].  On slide 9 in [3], it 
looks to be showing that case.epsilon contains the real and imaginary 
parts for the complex dielectric tensor and case.sigmak contains the 
real and imaginary parts for the optical conductivity.

[1] 
http://www.wien2k.at/reg_user/textbooks/usersguide.pdfhttp://www.wien2k.at/reg_user/textbooks/usersguide.pdf
[2] Slide 22: 
http://www.wien2k.at/events/ws2006/Optics_Vienna_April_2006.pdf
[3] 
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/optic_handout.pdf


On 8/17/2023 11:23 AM, Pranjal Nandi wrote:
>
> Dear All,
>
> I have an issue with 2 different parts (not related to each other). 
> They are as follows.
>
>  1. I am having a hard time in getting a hcp structure of HfO0.7 (or
>     Hf605 which is close to 0.7). Therefore, what I have done is that
>     I have downloaded the hcp structure of HfPo and substituted the Po
>     with Oxygen.
>
>     Now, I want to do the structural and volumetric relaxation so that
>     I have the stable relaxed structure of HfO0.7. I did read the
>     guidebook but I need guidance on what should be the correct order
>     of optimisation (I am lost as I can’t understand from which
>     optimisation I should start).
>
>  2. In the eloss programme, which part of the function does the eloss,
>     epsilon and sigmak correspond to ? I guess eloss = energy loss
>     function, epsilon = real part of the dielectric function , sigmaK
>     = imaginary part of the dielectric function. Am I right?
>
> Looking forward to your kind guidance.
>
> Thank you.
>
> With warm regards,
>
> Pranjal
>
>
>
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