[Wien] Requesting your help in "running qtl in parallel mode"

[Pranjal Nandi]

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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