[Wien] qtlpara_lapw bug fix

[Tim Williams]

Thank you Peter, I downloaded the latest SRC and extracted the qtlpara_lapw from that. The telnes ran from parallel data.

Best regards,

Tim.



Ups.

I'm sorry, for some unknown reasons the qtlpara_lapw script from version 19 slipped into the WIEN2k_23 distribution, which had 2 bugs already fixed in WIEN2k_21.
The correct    qtlpara_lapw    is attached and the corrected version is also in the download area (WIEN2k_23.1.tar from 13.2.23).
Copy it into your WIENROOT directory.

Regards

Peter Blaha

Am 13.02.2023 um 01:01 schrieb Tim Williams via Wien:
Hi,

I have upgraded to 23.1 and encountered an error running qtl

/running LAPW2 in parallel mode/
/STOP LAPW2 - FERMI; weights written/
/FERMI only/
/0.229u 0.063s 0:00.13 215.3%0+0k 0+1312io 0pf+0w/
/running QTL in parallel mode/
/calculating QTL's from parallel vectors/
*/so: Undefined variable./*
/0.015u 0.005s 0:00.01 100.0%0+0k 0+24io 0pf+0w/
/error: command /home/mcem-admin/wien2k/qtlpara qtl.def   failed/

The SCF ran to convergence (parallel, 6 cores on one Intel machine).

The error somewhat resembles those previously present in x_lapw fixed with the Github patches. “so” is defined in x_lapw (*set so*).
Happy to provide more details but is anyone aware of any need for a patch in 23.1?
Many thanks,

Tim.

---  
Dr. Tim Williams                  
Transmission Electron Microscope Manager

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