[Wien] Questions regarding xspec and optic

[prasenjit roy]

Dear WIEN2K users and Prof Blaha,

Thank you very much for your useful discussion. Following your suggestion,
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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