The WIEN2k version 21.1 has "x qtl -p" bugs. I used to have a temporary
qtlpara_lapw.patch and x_lapw.patch for that. However, the patches have
been replaced by the latest WIEN2k (version 23.2) having the permanent
fixes.
On the WIEN2k updates page [1], you should see the descriptions about
the qtl parallel calculation bug fixes:
*VERSION_23.2*: 8.3.2023:
qtlpara_lapw: missing label "single" defined
*VERSION_23*: 19.1.2023:
qtlpara_lapw: set so added
x_lapw:
* x qtl runs automatically "x lapw2 -fermi" first
[1] http://www.wien2k.at/reg_user/updates/
Kind Regards,
Gavin
WIEN2k user
On 3/10/2024 7:11 AM, Pranjal Nandi wrote:
Dear WIEN2K Community,
It would be helpful if someone could please help me with the following
as I am using up too much time in doing serial calculation as the
TELNES is not working in parallel mode. In serial mode, everything is
working fine.
In parallel mode, SCF runs well, Optic package runs well (version
21.1). But when I run x qtl -p -telnes (from w2web), I get the
following error
running QTL in parallel mode
calculating QTL's from parallel vectors
so: Undefined variable.
0.035u 0.043s 0:00.09 77.7% 0+0k 0+24io 0pf+0w
error: command /home/WIEN2k/WIEN2k/qtlpara qtl.def failed
I checked the forum too and found the following suitable threads.
Looks like everything is fine with my files (maybe something I am
unable to spot)
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2021-May/031757.html
(the thread looks incomplete)
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21125.html
(I should check set so in the qtlpara_lapw and also run x lapw2 -fermi
(-p)? I am asking because I use the w2web and in that there is no x
lapw2 -fermi (-p) in the TELNES pack, there is one in Optics, which
once I tried first and then ran TELNES but the same error happened)
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html
(vec2old_lapw -p -local $so -$updn is already mentioned in the
qtlpara_lapw file in the root folder)
I have attached some of the relevant files. Please let me know if you
need more information.
It would be helpful if you could kindly guide me on the right track.
Thank you and with regards,
Pranjal Nandi
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