[Wien] trouble with rxes calculations

[Tolhurst, Thomas]

Hello,

I am running wien2k version 13.1

I am trying to obtain k-selective rxes spectra through the
series of commands

x txspec (this is being done in place of x initxspec)
x tetra -rxesw 0.76 0.83
x tetra -rxes
x txspec
x lorentz

My case.inxs looks like this:

Title: Atom 1 L3 absorption spectrum
7               (atom)
1               (n core)
0               (l core)
0,0.5,0.5       (split, Int1, Int2)
-40,0.02,20      (EMIN,DE,EMAX)
EMIS             (type of spectrum)
1.00            (S)
0.001            (gamma0)
1.50            (W only for EMIS)
AUTO               (AUTO or MANually select Energy ranges for broadening)
  -16.7193900000000
  -34.0598400000000
  -34.1198500000000

My case.int looks like this:

Autocreate Title: Atom 1 L3 absorption spectrum
 -2.4910127  0.0014700  1.9188713  0.0000000
    2
    7    3      l+1
    0    1      tot

I am using the mBJ potential and after the scf calculation,
I end up with Ef = 0.4489051779 and Eg = 4.127 eV.
I am using an un-shifted k-mesh, since the CB minimum is at the gamma point.
Following that I run lapw2 -qtl -p. I am trying
to get rxes spectra by considering k-points only around the edge of
the conduction band. For example using E1 = 0.76 and E2 = 0.83.

I run into problems with the execution of tetra -rxesw E1 E2 and/or
tetra -rxes. Since something fails in these steps the rest
of the attempt to calculate spectra fails. I have noticed that
on occasion after running tetra -rxesw E1 E2 the first entry
in the weighting file case.rxes will read NAN or
be on the order of magnitude of 10^20, whereas all other entries
seem to be on the order of 10^3 or less. For example, I tend to find
something like this:

$ cat case.rxes
Energy 0.763 0.829 atom,column   7  3   0  0
     1     1                 NaN                 NaN
     1     2  0.994939263910E-02  0.844427585602E+01
     1     3  0.835545267910E-02  0.724503898621E+01
     1     4  0.870894733816E-02  0.771706342697E+01
     1     5  0.780950719491E-02  0.698161888123E+01
     1     6  0.949013140053E-02  0.821397781372E+01
...

After running tetra -rxes
my case.dos1eV file, which I believe is needed for txpec,
tends to have several (or even all) entries reading NAN in the
second and third columns, or "  -2.71202**************           NaN"
in  several rows. I have tried varying the parameters in case.int
and there seems to be no effect. I have also tried varying E1 and E2 quite
widely, but the same problems persist. I would really appreciate any
insight you could offer that would help me to generate the
k-selective x-ray spectra, or even the k-selective DOS.

Thank you and best regards,

Thomas

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