Questions tagged [hse06]
Questions about the HSE06 functional.
8
questions
6
votes
0answers
33 views
HSE06+SOC method using VASP
I have few queries on HSE06 + SOC method in VASP.
This is a follow-up question of the response given for similar question at
How to carry out HSE06+SOC band structure calculation using VASP?
i haven't ...
8
votes
1answer
244 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
34 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
125 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
107 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
82 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
115 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
274 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 ...
