Questions tagged [hse06]
Questions about the HSE06 functional.
11
questions
3
votes
0answers
23 views
Spin orbit coupling with HSE06
I tried to run a hybrid calculation (HSSE06) with SOC on VASP, I followed the steps in Jack's answer to HSE06+SOC method using VASP.
In step III (HSE06 SCF calculation with SOC (INCAR), should I be ...
3
votes
1answer
134 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 ...
5
votes
0answers
80 views
HSE06+SOC calculation in VASP: How to remove false k-points? [closed]
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
346 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
672 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
39 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
200 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
139 views
The gap was open when I was doing an HSE + SOC DFT calculation [closed]
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
102 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
219 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
432 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 ...