[Wien] TELNES calculation procedure

[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 at computername:~/wiendata/diamond$ ls
diamond.struct
username at computername:~/wiendata/diamond$ init_lapw -b
...
username at computername:~/wiendata/diamond$ cat .machines
cat: .machines: No such file or directory
username at 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 at computername:~/wiendata/diamond$ cp 
$WIENROOT/SRC_templates/case.innes diamond.innes
username at computername:~/wiendata/diamond$ 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 at computername:~/wiendata/diamond$ cd $WIENROOT
username at computername:~/WIEN2k$ 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 at computername:~/WIEN2k$ patch -b qtlpara_lapw qtlpara_lapw.patch
patching file qtlpara_lapw
username at computername:~/WIEN2k$ cd ~/wiendata/diamond/
username at 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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