[Wien] band structure with hybrid functional fails

[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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