How can I calculate the band structure using the hybrid functional (HSE06) in Abinit code ?

20 March 2022 1 5K Report

Dear Abinit users, I would like to calculate the complete band structure using the hybrid functional (HSE06), is this possible in v8.10.3? Can anyone provide a help on the general procedure to follow? That will be much appreciated. Thanks! O.Namir

Farouk Ladjailia

For an account the band calculate, we follow the following

after init_lapw and run_lapw

band structure - boton fcc, bcc

create klist band

x lapw1-band

edit-insp copie Ef and put in xxxxxxx and save

x spaghette -plot band structure

Badges
Science topic

Similar topics
Solid State Physics
Devices

More Ouahiba Namir's questions See All

What is required for banking institutions to shift towards contemporary marketing practices in the light of Covid-19 pandemic?

Even after the coronavirus passes, digital solutions for banks will have an enduring relevance, as customer behaviours are expected to change coming out of this crisis toward the best, while banks...

12 February 2021 4,948 10 View

Can anyone suggest me a free DFT tool based on windows OS?

I know about abinit.

01 February 2019 7,066 3 View

What can be the various factors influencing the optical absorption coefficient in a material?

In CH3NH3PBI3, on doping Cs at CH3NH3- site, the optical absorption coefficient get 'modestly' enhanced, what can be the reason for that? P.S. The nature of VBM/CBM is still governed by the host...

08 September 2018 3,193 3 View

How to convert a file from xyz format to cif format?

03 April 2018 626 3 View

Have anyone of you (RG members) used ABINIT program?

Is it reliable for quantum calculations and publication?

11 December 2017 5,004 3 View

Can anybody give me atomic position of SrNbO3.4 ? and can anybody give me input file of SCF calculation in Quantum Espresso?

everybody can answer one of them or both. i really need to continue my project,

05 June 2017 4,799 1 View

Why am I getting multiple .xmgr files after doing plotband.x in quantum espresso?

Hi. I am using the quantum espresso V.6.1. After doing plotband.x calculations, I am getting multiple .xmgr files. Why does this happen? I have provided K-points appropriately in my bands-input...

04 May 2017 3,574 3 View

How to calculate the impurity carrier concentration in a host material by DFT calculations?

How can we calculate the impurity (dopant) carrier (electrons and holes) concentration in the host material at 0K by DFT calculations and at room temperature by using semi-classical theory or some...

01 February 2017 6,603 2 View

Which one is the best, most reliable, and efficient DFT Simulation Package other than VASP?

Which one is the best, reliable and efficient DFT simulation package (with and without hybrid functionals) other than VASP which could calculate all possible properties of the materials? I am...

11 December 2015 1,193 11 View

How to make input file for "plotband.x" in QUANTUM ESPRESSO?

Hello everyone, Iam done with the band strucutre calculations ad I got the practice material online but I want to understand about the input file for plotband.x. So please make me understand that...

21 November 2015 325 13 View

Which degauss value should I use for QUANTUM ESPRESSO input file?

Hello Everyone, Iam doing calculation on Au monolayer. Thanks to everyone who trained me for monolayer input file. Now I need help related to degauss value . I have done with some calculations and...

10 November 2015 2,076 12 View