[Wien] TELNES calculation procedure

Wed Nov 11 20:50:08 CET 2020

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 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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-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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