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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hello,<br>
<br>
I am running wien2k version 13.1<br>
<br>
I am trying to obtain k-selective rxes spectra through the<br>
series of commands<br>
<br>
x txspec (this is being done in place of x initxspec)<br>
x tetra -rxesw 0.76 0.83<br>
x tetra -rxes<br>
x txspec<br>
x lorentz<br>
<br>
My case.inxs looks like this:<br>
<br>
Title: Atom 1 L3 absorption spectrum<br>
7 (atom)<br>
1 (n core)<br>
0 (l core)<br>
0,0.5,0.5 (split, Int1, Int2)<br>
-40,0.02,20 (EMIN,DE,EMAX)<br>
EMIS (type of spectrum)<br>
1.00 (S)<br>
0.001 (gamma0)<br>
1.50 (W only for EMIS)<br>
AUTO (AUTO or MANually select Energy ranges for broadening)<br>
-16.7193900000000 <br>
-34.0598400000000 <br>
-34.1198500000000 <br>
<br>
My case.int looks like this:<br>
<br>
Autocreate Title: Atom 1 L3 absorption spectrum <br>
-2.4910127 0.0014700 1.9188713 0.0000000<br>
2<br>
7 3 l+1<br>
0 1 tot<br>
<br>
I am using the mBJ potential and after the scf calculation,<br>
I end up with Ef = 0.4489051779 and Eg = 4.127 eV. <br>
I am using an un-shifted k-mesh, since the CB minimum is at the gamma point.<br>
Following that I run lapw2 -qtl -p. I am trying<br>
to get rxes spectra by considering k-points only around the edge of<br>
the conduction band. For example using E1 = 0.76 and E2 = 0.83.<br>
<br>
I run into problems with the execution of tetra -rxesw E1 E2 and/or<br>
tetra -rxes. Since something fails in these steps the rest<br>
of the attempt to calculate spectra fails. I have noticed that<br>
on occasion after running tetra -rxesw E1 E2 the first entry<br>
in the weighting file case.rxes will read NAN or<br>
be on the order of magnitude of 10^20, whereas all other entries<br>
seem to be on the order of 10^3 or less. For example, I tend to find<br>
something like this:<br>
<br>
$ cat case.rxes<br>
Energy 0.763 0.829 atom,column 7 3 0 0<br>
1 1 NaN NaN<br>
1 2 0.994939263910E-02 0.844427585602E+01<br>
1 3 0.835545267910E-02 0.724503898621E+01<br>
1 4 0.870894733816E-02 0.771706342697E+01<br>
1 5 0.780950719491E-02 0.698161888123E+01<br>
1 6 0.949013140053E-02 0.821397781372E+01<br>
...<br>
<br>
After running tetra -rxes<br>
my case.dos1eV file, which I believe is needed for txpec,<br>
tends to have several (or even all) entries reading NAN in the<br>
second and third columns, or " -2.71202************** NaN"<br>
in several rows. I have tried varying the parameters in case.int<br>
and there seems to be no effect. I have also tried varying E1 and E2 quite<br>
widely, but the same problems persist. I would really appreciate any<br>
insight you could offer that would help me to generate the<br>
k-selective x-ray spectra, or even the k-selective DOS.<br>
<br>
Thank you and best regards,<br>
<br>
Thomas<br>
<br>
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