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

[Gavin Abo]

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been replaced by the latest WIEN2k (version 23.2) having the permanent 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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