If I remember correctly: x lapw2 -qtl gives only the diagonal qtls
and thus telnes WITHOUT orientation dependency.
x qtl -telnes gives also cross-terms for orientation dependent ELNES.
PS: Yes, x qtl -tenes overwrites a previous case.qtl file from x lapw2 -qtl
I'm not sure, but maybe you need the weight files and the actual EF,
which are produced in the lapw2 step (and you don't have them in your
directory from a previous lapw2 step.... ?
Am 11.11.2020 um 20:38 schrieb Gavin Abo:
From looking at the post at
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20597.html
it looks like the steps are:
run_lapw
x qtl -telnes (or x lapw2 -qtl)
x telnes3
According to section "8.24.3 Practical considerations" in the WIEN2k
19.1/19.2 usersguide on page 201 [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], qtl creates
a case.qtl file:
/create the case.qtl file using x qtl -telnes/
The "x lapw2 -qtl" could also be used instead to create a case.qtl
according to:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19805.html
One of the differences between the two qtl commands is that "x qtl"
has case.inq:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03631.html
The "x lapw2 -qtl" is probably unnecessary as case.qtl would be
overwritten by "x qtl -telnes" in your steps:
x lapw2 -qtl
x qtl -telnes
You may want to read the following post about the state of WIEN2k 14.2
that are using:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20514.html
Program command: run_lapw -> Package: SRC_lapw0, SRC_lapw1, SRC_lapw2
Program command: x qtl -telnes -> Package: SRC_qtl
Program command: x telnes3 -> Package: SRC_telnes3
Using the above cross referencing between WIEN2k commands and
packages, you might also want to check the WIEN2k update page:
http://susi.theochem.tuwien.ac.at/reg_user/updates/
If you see any of these packages updated in the list in a later
version (16.1 ... 19.2 ....), it can indicate a bug existed in
previous version (e.g. 14.2).
Not sure, but maybe what you are describing is related to this post:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15953.html
Hopefully the above can help.
In addition, if of interest, I have posted my patch file
qtlpara_lapw.patch that only works for WIEN2k 19.2 at
https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2
It has Prof. Blaha's fix that he provide at
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html
The patch also has a fix for resolving the "single: label not found"
error.
A test case showing that the "single: label not found" was resolved is
given below:
diamond.struct at:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20645.html
username@computername:~/wiendata/diamond$ ls
diamond.struct
username@computername:~/wiendata/diamond$ init_lapw -b
...
username@computername:~/wiendata/diamond$ cat .machines
cat: .machines: No such file or directory
username@computername:~/wiendata/diamond$ run_lapw
...
in cycle 11 ETEST: .0001457550000000 CTEST: .0033029
hup: Command not found.
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW2 END
STOP CORE END
STOP MIXER END
ec cc and fc_conv 1 1 1
> stop
username@computername:~/wiendata/diamond$ cp
$WIENROOT/SRC_templates/case.innes diamond.innes
username@computername:~/wiendata/diamond$ x qtl -p -telnes
single: label not found.
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /home/username/WIEN2k/qtlpara qtl.def failed
username@computername:~/wiendata/diamond$ cd $WIENROOT
username@computername:~/WIEN2k$ wget
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/19.2/qtlpara_lapw.patch
...
2020-11-11 11:25:44 (2.52 MB/s) - ‘qtlpara_lapw.patch’ saved [129/129]
username@computername:~/WIEN2k$ patch -b qtlpara_lapw qtlpara_lapw.patch
patching file qtlpara_lapw
username@computername:~/WIEN2k$ cd ~/wiendata/diamond/
username@computername:~/wiendata/diamond$ x qtl -p -telnes
running qtl in single mode
STOP QTL END
6.6u 0.0s 0:06.85 98.5% 0+0k 952+8056io 4pf+0w
On 11/8/2020 5:34 PM, yunxx133 University of Minnesota wrote:
Dear Wien2k users,
I have a question regarding the procedure to calculate EELS core-loss
edges (TELNES3).
In the Wien2k manual, the procedure described is:
run_lapw
x lapw1
x qtl -telnes
x telnes3
However, I've found that some users add 'x lapw2 -qtl' like the
procedure for XSPEC.
run_lapw
x lapw1
x lapw2 -qtl
x qtl -telnes
x telnes3
I observed that without the 'lapw2 -qtl', in the simulation,
the onset of an edge is always at 0 eV not taking into account a
proper/real onset of a spectrum.
For example, let's say an edge presumably starting at 535 eV is
simulated. If I enter the onset energy of 530 eV in .innes, the
resulting .elnes file should have a spectrum starting from 5 eV
(onset at 5 eV = 535 eV).
However, the result shows the onset at 0 eV regardless of the onset
energy set in .innew.
On the other hand, if I include lapw2 -qtl, the onset energy in the
resulting data shifts as expected, i.e. starting at 5 eV.
Thus, I came to the conclusion that the simulation including 'x lapw2
-qtl' can correctly simulate the edges as opposed to the manual.
Could anyone confirm whether this sounds right? or could anyone point
out what I am missing here?
For your information, the version that I used for this was wien2k 14.2.
Thank you for reading and I will wait to hear any insight from experts!
Best,
**
H. Yun
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