[Wien] Questions regarding xspec and optic

[prasenjit roy]

Dear WIEN2k Users and Prof Blaha,



                   Thank you very much for your useful discussion. After
going
through the solutions given by you, I performed my calculations, and found
out the following things:

>*                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?*


As Prof Blaha suggested, we need to make a unitcell with the atoms having

different indices.

>*                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 )?*

In XANES we do not need Kmesh over whole BZ. For XMCD we need it.

PS: don't worry about runsp_lapw in 11.1 or 12.1 and "complex". It
should be ok.


As Prof Blaha said, I did not find any problem with -c tag in 11.1. It
seems okay.
--------------------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------------------
So, I calculated XAS spectra successfully. But the problem with XMCD still
remains. The Problems are arranged with numbering again. (N.B. the
magnetization direction is along z-axis. So it possibly has no problem with
WIEN 11.1)

 1). After 'init_lapw' and 'initso_lapw' and changing IPRINT=1 in *.inc, I
ran the
command, "runsp_lapw -so -c -p -cc 0.0005 -ec 0.00005". With 2 nodes.
Although
the case.vectorsoup_xx files were written, why case.vectorsoup file is
empty? I
can only get the file without using -p tag and 1 node. Why?

2). Then I changed case.in2c and ran "runsp_lapw -so -c -s lapw1 -e lcore
-p".
Edited case.inop like below: (N.B. the crystal has only 2 symmetries,
Identity
and reflection along z, with s.grp - P1)
------------------------------------------case.inop---------------------------------------------------------
343   1       number of k-points, first k-point
-5.0 4.0 120  Emin, Emax for matrix elements, NBvalMAX
XMCD   1    K
6             number of choices (columns in *outmat): 2: hex or tetrag. case
1             Re xx
2             Re yy
3             Re zz
7             Im xy
8             Im xz
9             Im yz
ON    1       ON/OFF   writes MME to unit 4
1
---------------------------------------------------------------------------------------------------------------

2). The 'case.mat_diagup' was empty before optic calculation. After running
"x opticc -up -so -p", 'case.symmatup', 'case.symmat2up' were empty. Only
'case.symmat1up' was written. Why? This is the reason why X Joint in the
later step giving error.

the input of joint looks like:
--------------------------------------case.injoint--------------------------------------------------------
1  234  234               : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
0.0000    0.00100   1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV                           : output units  eV / ryd  / cm-1
     4                        : SWITCH
     2                        : NUMBER OF COLUMNS
     0.1  0.1  0.3        : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
--------------------------------------------------------------------------------------------------------------------

So my question is where did I made mistake or skipped some essential
step(s).
Thank you very much in advance.

With Regards,
Prasenjit Roy
Radboud University
Nijmegen
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