[Wien] Questions regarding xspec and optic

[Gavin Abo]

I suggest you upgrade to Wien2k 12.1, unless you want to spend a lot of 
time making the fixes to the 11.1 source code that have already been 
corrected in 12.1.

I see the following possible problems that can be avoided by using 12.1 
instead 11.1.

In your step 4, you are using runsp_lapw for a "complex" calculation.  
If you look at the script "runsp_lapw" in 11.1, you should find that it 
always runs as a "normal" calculation unless you "manually" change it so 
that it runs as a "complex" calculation.  An improvement was made in 
12.1, so that the script "automatically" runs as a "complex" calculation 
when it detects the case.in1c file.

I see that you are also using x opticc -so -up.  See what is says for 
SRC_optic of version 12.1 on the updates page:

http://www.wien2k.at/reg_user/updates/

On 2/11/2013 8:45 AM, prasenjit roy wrote:
> Dear WIEN2k users and Prof. Blaha,
>
>
>                  I am using WIEN11.1 version. While doing the XANES 
> and XMCD calculations I faced few problems, which I have arranged 
> below. I searched the mailing list, and also the Exercise11.pdf 
> <http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Exercises_11.pdf> 
> but did not find the appropriate solution. My System is Fe2P, S.grp - 
> 189. Metallic. Unitcell contains 6 Fe (Fe1: 3g, Fe2: 3f site) and 3 
> P(P1: 2c, P2:1b).
>
>               1. For XANES: If my structure file contains atoms with 
> multicplicity > 1 (in my case, 3), then after making the supercell 
> (1x1x2), if I remove one 1s electron from Fe1, it actually creating 3 
> core-holes instead of 1 (inside the supercell). So How should I create 
> the case.struct file at the first place?
>
>               2. For obtaining XANES without core-hole, { and also 
> with core-hole } do I need to create k-points over the whole BZ ( in 
> chapter 8.16 of UG (pp 156), it is written that for X-ray ABS spectra, 
> eigenvalue must be calculated over whole BZ )?
>
>               3. Is the Energy window in case.inxs depends on EMAX, 
> NBANDS in case.in1c?
>
>               4. For XMCD, I need only K-edge . Even for that should I 
> do SO calculation? If yes, as far as I understood, the lineup of steps 
> will look like this after creating the unit-cell,:: a) Init_lapw ; b) 
> Initso_lapw (or, symmetso -c ?); c) runsp_lapw -so ; d) x kgen -so ; 
> e) put FERMI in case.in2c ; f) runsp_lapw -so -c -s lapw1 -e lcore ; 
> g) x opticc -so -up ; h) x joint -up ; i) x kram -up .
>                  For more accurate calculation, should I use 
> core-hole approach for XMCD, as suggested here 
> <http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Ambrosch-Draxl_optics_bse.pdf>?
>
>                 Thank you very much In Advance.
>
>
> With Regards,
> Prasenjit Roy
> Radboud University
> Nijmegen
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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