[Wien] Resuming failed/stopped x lapw1 -band

[Peter Blaha]

No, there is no such automatic option. (also for the scf cycle it works 
only per full cycle, i.e. when the scf stops in lcore, everything from 
the last cycle done so far is lost).

PS: Of course, one could do it manually (in case the lapw1 step takes 
really long), by saving the output1 and energy files done so far and 
manually editing the klist_band file (removing the already done part), 
running lapw1 -band for the rest and concatenating the output1 files.
However, also this wirks ony for bands WITHOUT fat bands or irrep !!)

Am 30.05.2024 um 21:31 schrieb Straus, Daniel B:
> Hello,
> 
> 
> In ver 23.2 (or any version), is there a command by which an interrupted 
> or stopped band structure calculation “x lapw1 -band” can be resumed? By 
> this, I mean calculating only the k-points that were not completed in 
> the stopped calculation. If so, how do I do this? Is it applicable to 
> parallel jobs as well?
> 
> I know that SCF calculations will resume from the last completed cycle 
> if the -NI flag is used, but I can’t find something similar for band 
> structure computations. I searched the userguide and list archive and 
> could not find anything.
> 
> Thank you!
> 
> Daniel Straus
> 
> Assistant Professor
> 
> Department of Chemistry
> 
> Tulane University
> 
> 5088 Percival Stern Hall
> 
> 6400 Freret Street
> 
> New Orleans, LA 70118
> 
> (504) 862-3585
> 
> http://straus.tulane.edu/ <http://straus.tulane.edu/>
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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