[Wien] telnes error

[Peter Blaha]

Seems you did not run     x lapw1 (or run_lapw)  in parallel ???
At least there is no   .processes file, thus you must not use the -p 
switch.

Am 06.03.2023 um 01:34 schrieb Tim Williams via Wien:
> 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
> Wellington Road
> Clayton VIC 3800
> Australia
> T: +61 (0) 3 9902 0721
> M: +61 (0) 401 853 850
> e: timothy.williams at monash.edu <mailto:timothy.williams at monash.edu>
> 
> CRICOS Provider: Monash University
> 00008C/01857J
> 
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> four Australian campuses stand.
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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