Questions tagged [hse06]

Questions about the HSE06 functional.

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3
votes
1answer
62 views

Band Structure Calculation with HSE06 Hybrid Functional in VASP

I am using HSE06 hybrid functional to calculate the band structure. I copied IBZKPT file as the KPOINTS file and pasted the k point path for the band structure after this file. The k point path for ...
4
votes
0answers
61 views

HSE06+SOC calculation in VASP: How to remove false k-points?

I followed the steps mentioned in the answer of question: How to carry out HSE06+SOC band structure calculation using VASP but I found a zigzag band structure. Any idea how to remove false k-points in ...
7
votes
1answer
157 views

HSE06+SOC method using VASP

I have a query on HSE06 + SOC method in VASP. This is a follow-up question to the comment given for a similar question at: How to carry out HSE06+SOC band structure calculation using VASP? I haven't ...
9
votes
1answer
430 views

How to carry out HSE06+SOC band structure calculation using VASP?

I could not find any good source for this type of calculation. I'd be very appreciated if someone who is experienced with that to show it step by step
5
votes
1answer
36 views

Are these settings for HSEsol accurate enough?

I have conducted HSEsol relaxation on a monolayer unit cell of 3 atoms using VASP, with the settings below : ...
9
votes
1answer
168 views

How to perform HSEsol in VASP calculations?

I want to perform HSEsol (PBEsol + HSE06) calculation on a material (monolayer) that doesn't have experimental data available. Could you please tell me how to ...
7
votes
0answers
120 views

The gap was open when I was doing an HSE + SOC DFT calculation

I used VASP as my DFT software to do a calculation on an anti-perovskite crystal. I try to reproduce the band structure from literature which was calculated based on HSE + SOC calculation. Their ...
8
votes
1answer
87 views

HSE06 Starting Guess

In CASTEP, can you start with a converged density for a lower level of theory for a starting guess for HSE06? If you can, what functional is suggested or is it something that will cause more headache ...
10
votes
1answer
158 views

How to remove the fake k-points from vasprun.xml file in the calculation of HSE06 band structure?

Is there any script that can remove fake k-points from a vasprun.xml file for HSE06 band structure calculation? Because removing it manually is a time-consuming ...
9
votes
2answers
347 views

How to make a good HSE06 bandstructure for TMDC monolayer material (e.g.: WS2) in terms of VASP calculation INPUTS?

I want to perform HSE06 band-structure calculation of a WS2 monolayerwhich has the following POSCAR with ...