[Wien] band structure with hybrid functional fails

[Peter Blaha]

Maybe you made some errors when describing your procedure but in step
2) you do NOT have -redklist
but in   run_bandplothf  you have -redklist  ?????

This is not ok.

Am 24.01.2021 um 00:32 schrieb pboulet:
> Dear all,
> 
> I am trying to run a band structure calculation but it fails with the 
> error message ‘end-of-file during read of 
> Cu3SbS4_nb50_k121212.weighthf_rbz’. This file is indeed empty (created 
> during the reading process I suppose).
> 
> I have followed the steps:
> 1. run SCF with hybrid funct.: run_lapw -p -hf -redklist -mode1 -it -ec 
> 0.00001 -cc 0.001 -i 40
> with a k-mesh 12x12x12 and a reduced one 2x2x2 (8 k-points)
> 2. run a 1-step calculation with hybrid and more k-points: run_lapw -p 
> -hf -newklist -mode1 -it -i 1
> newklist is 6x6x6 (28 k-points)
> 3. prepare case.klist_band (bcc template) and case.insp, and run 
> run_bandplothf_lapw -p -redklist -mode1 -qtl
> 
> I have saved the files (save_lapw -d) in specific folders at each steps.
> 
> The :log file contains:
> (x) lapw1 -band -p
> (x) hf -band -p -mode1 -redklist
> (x) lapw2 -hf -band -qtl
> 
> What is wrong in this procedure?
> 
> Thank you for your help,
> Best regards,
> 
> Pascal Boulet
> —
> /Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/
> University of Aix-Marseille - Avenue Escadrille Normandie Niemen - 
> F-13013 Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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