[Wien] band structure with hybrid functional fails

[Peter Blaha]

> 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?

When you create a k-mesh for hybrid-DFT, the script always asks for the 
k-mesh AND if you want to to use a reduced k-mesh too.

Depending on this selection, you always have to use/ don't have to use 
-redklist.

The -newklist option is just an option to tell the program that in the 
FIRST new iteration, it should use the "old" hf-vectors when you 
calculate the HF potential for each new k-point. Otherwise it would try 
to read the old hf-vectors, but find out that they are NOT on the new 
k-mesh and stops.

Remember: for HF you need an old case.vectorhf in order to calculate new 
eigenvalues. By default, the k-mesh of the new calculation and the old 
case.vectorhf must be identical (or could be a reduced one with -redklist).
When you create a new k-mesh, the code needs to know that the old 
vectorhf files are on a certain k-mesh and -newklist does it.

> 
> 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 
>> <mailto: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
>> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>> Email:blaha at theochem.tuwien.ac.at 
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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
WWW:   http://www.imc.tuwien.ac.at
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