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<div class="moz-cite-prefix">First, I suggest that you upgrade to
WIEN2k 14.2, because some updates have been made to SRC_tetra [
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/updates/">http://www.wien2k.at/reg_user/updates/</a> ,
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11178.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11178.html</a>
(patch to only WIEN2k 14.1?)].<br>
<br>
Second, this might be due to a bug in SRC_tetra/ados.f. I think
the problem might be because dosold1(i,l) is used the first time
without being initialized (line 85 of ados.f in WIEN2k 14.2).
However, dosold1(i,l) is not a problem after that (as it is set in
line 86).<br>
<br>
There seems to be a history behind the problem as described in the
old post at:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03526.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03526.html</a><br>
<br>
It seems that "dosold1=0.0" was used outside the "if(rxes )" and
"if(rxesw )" statements in the past. This, however, caused a
problem for the non-rxesw and non-rxes paths, such that
"dosold1=0.0" was moved inside the "if(rxes )" statement. <br>
<br>
However, it seems that the following line should have also been
put after the allocate statement (on line 37 of ados.f in WIEN2k
14.2) in the "if(rxesw )" statement:<br>
<br>
dosold1=0.0<br>
<br>
On 5/4/2015 6:04 AM, Tolhurst, Thomas wrote:<br>
</div>
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cite="mid:FA982E92DA94244182F4B2EF713A66D419975199@CAMPUSMB3.usask.ca"
type="cite">
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<p style="margin-bottom: 0cm"><font color="#000000"><font
face="Tahoma"><font size="2"><span style="background:
#ffffff">Hello,<br>
</span></font></font></font><br>
</p>
<p style="margin-bottom: 0cm"><font color="#000000"><font
face="Tahoma"><font size="2"><span style="background:
#ffffff">This is an elaboration on an unresolved
problem with I am having with rxes calculations. I
have asked about this a little bit in a previous post,
but the problem has persisted. Any help that can be
provided will be greatly appreciated.</span></font></font></font></p>
<p style="margin-bottom: 0cm"><font color="#000000"><font
face="Tahoma"><font size="2"><span style="background:
#ffffff"><br>
I am running wien2k version 13.1. 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>
6 (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>
6 3 l+1<br>
0 1 tot<br>
<br>
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. 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.<br>
<br>
I run into problems with the execution of tetra -rxesw
E1 E2. Since this step fails, the rest<br>
of the attempt to calculate the spectra fails. After
running tetra -rxesw E1 E2 the first entry<br>
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 10^1 or less. For
example, I tend to find something like this:<br>
<br>
$ cat case.rxes<br>
Energy 0.763 0.829 atom,column 6 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>
If I then run tetra -rxes my case.dos1eV file 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. It seem that for very
large separations of E1 and E2, for example when
running:<br>
<br>
x tetra -rxesw 0.5 1.5<br>
<br>
I get a sensible case.rxes file, the beginning of
which is:<br>
<br>
Energy 0.500 1.500 atom,column 6 3 0 0<br>
1 1 0.100038540363E+01 0.302590393066E+03<br>
1 2 0.964178562164E+00 0.299021881104E+03<br>
1 3 0.941299080849E+00 0.295303039551E+03<br>
1 4 0.928038597107E+00 0.286147766113E+03<br>
1 5 0.940963864326E+00 0.297471984863E+03<br>
1 6 0.950316071510E+00 0.298051269531E+03<br>
1 7 0.450937390327E+00 0.141126739502E+03<br>
1 8 0.470923691988E+00 0.147648559570E+03<br>
1 9 0.474452346563E+00 0.148927307129E+03<br>
....<br>
<br>
and the rest of the calculation for the DOS and
spectra proceeds without trouble. Having an energy
window this large is not practical for me however. In
order to compare with my experimental results I need
to bring the upper energy limit to about 0.83 Ry.
Doing this gives the following case.rxes:<br>
<br>
Energy 0.500 0.830 atom,column 6 3 0 0<br>
1 1 0.170639701031E+22 0.942095565796E+01<br>
1 2 0.194154866040E-01 0.972570705414E+01<br>
1 3 0.162541195750E-01 0.901446437836E+01<br>
1 4 0.164440535009E-01 0.778677415848E+01<br>
1 5 0.144636239856E-01 0.861922359467E+01<br>
1 6 0.174109078944E-01 0.925869750977E+01<br>
...<br>
<br>
with the first entry reading xxxE+22, this already
starts causing trouble for the DOS calculation.
Matters only get worse if I narrow the energy range.
However, it is only ever the weights in the first row
that appear as NaN or xxxE+22, the rest of the file is
always sensible. Would you have a guess as to what
might be causing these first few entries to
consistently read NaN, etc? Or any other suggestions
about how to proceed?</span></font></font></font></p>
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</p>
<p style="margin-bottom: 0cm"><font color="#000000"><font
face="Tahoma"><font size="2"><span style="background:
#ffffff">Thank you and very best regards,</span></font></font></font></p>
<p style="margin-bottom: 0cm"><br>
</p>
<p style="margin-bottom: 0cm"><font color="#000000"><font
face="Tahoma"><font size="2"><span style="background:
#ffffff">Thomas</span></font></font></font></p>
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