[Wien] band structure with hybrid functional fails
pboulet
pascal.boulet at univ-amu.fr
Tue Jan 26 12:09:03 CET 2021
All right, thank you for the clarification.
Best,
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 25 janv. 2021 à 19:46, Peter Blaha <pblaha at theochem.tuwien.ac.at> a écrit :
>
>> 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
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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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