[Wien] telnes error

[Tim Williams]

Greetings Wien2K users,

Thank you to Laurence and Peter for answering my problem with the previous FERMI- Integration failed issue. This must be supercell structure related as even without the core hole I had variable errors (+/- 1~3 electrons) but the SCF converged by switching to TEMP 0.002 instread of TETRA. Thank you.

However, continuing with telnes I have another error:

“single: label not found”

Is this an atom label problem (I labelled one Mn atom)?

Advice again appreciated!

Best regards,

Tim.


Commandline: x qtl -p -telnes 
Program input is: "" 

running in single mode
STOP LAPW2 - FERMI; weights written
0.499u 0.172s 0:00.42 157.1%	0+0k 0+33360io 0pf+0w
single: label not found.
0.004u 0.000s 0:00.00 0.0%	0+0k 0+0io 0pf+0w
error: command   /home/mcem-admin/wien2k/qtlpara -c qtl.def   failed


Dr. Tim Williams                  
Transmission Electron Microscope Manager

Monash Centre for Electron Microscopy (MCEM)
Monash University 
Room 103, 10 Innovation Walk, Clayton Campus
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Australia
T: +61 (0) 3 9902 0721                      
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e: timothy.williams at monash.edu

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