[Wien] "so: Undefined variable" error

[Tim Williams]

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

Monash Centre for Electron Microscopy (MCEM)
Monash University 
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e: timothy.williams at monash.edu

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