[Wien] band structure with hybrid functional fails

[pboulet]

Thank you, that’s the problem then.

So in step 2 when I change the grid, should I use both  -redklist and -newklist or only -redklist?

As I understand, redklist is for using a reduced k-mesh for HF while a larger one is used for the LDA/GGA functional. So then what is the meaning of newklist and its usage?

Thanks,
Pascal

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>









> Le 24 janv. 2021 à 17:07, Peter Blaha <pblaha at theochem.tuwien.ac.at> a écrit :
> 
> 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> <mailto:pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>>
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> -- 
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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