14
votes
How to carry out HSE06+SOC band structure calculation using VASP?
I assume that your structure is fully relaxed.
(I) Self-consistent field calculation at DFT-PBE level with spin-orbit coupling (SOC) to obtain the converged charge density.
...
- 14.9k
12
votes
Accepted
How to make a good HSE06 bandstructure for TMDC monolayer material (e.g.: WS2) in terms of VASP calculation INPUTS?
I. self-consistent at PBE level. [1scf]
II. band calculation based on previous converged charge density. [2band]
III. HSE self-consistent calculation based on PBE self-consistent wavefunction. [...
- 14.9k
9
votes
Accepted
How to perform HSEsol in VASP calculations?
You want the following flags in your INCAR to specify HSEsol:
GGA = PS
LHFCALC = .TRUE.
HFSCREEN = 0.2
I also recommend setting ...
- 7,281
8
votes
Accepted
Number of k-points vs number of electrons: which is more significant in terms of computational cost for plane-wave calculations?
There are two major computational resources we should consider: the computational time, and the computational storage (RAM).
Computational time
In conventional DFT, the computational time scales ...
- 6,582
8
votes
Accepted
HSE06 Starting Guess
Yes, you can do this. First, do a normal PBE calculation (HSE is built on-top of PBE) which generates an <seed>.check and ...
- 701
7
votes
How to make a good HSE06 bandstructure for TMDC monolayer material (e.g.: WS2) in terms of VASP calculation INPUTS?
First you need a proper self-consistent calculation. Then you will need the previous wavefunction for HSE self-consistent calculations, and set the related parameter with ALGO = All/Damped. Then ...
- 675
6
votes
Why do we need to use fake k-points when doing HSE band structure in VASP?
This question has already been answered in the quantum espresso forum here. To reiterate the Fock operator at a certain k-point needs the wavefunction on a grid that is commensurate with it. Hence we ...
- 940
6
votes
Why do we need to use fake k-points when doing HSE band structure in VASP?
The reason is that the HSE method are obtaining the band structure with self-consistent calculation rather than non-self-consistent calculation like PBE band structure calculation. For self-consistent ...
- 14.9k
5
votes
Accepted
How to remove the fake k-points from vasprun.xml file in the calculation of HSE06 band structure?
Here I write a python script to read the EIGENVAL of VASP to exclude the fake points used in the HSE06 band calculation, taking silicon as an example.
https://github.com/Kohn-X/...
- 14.9k
5
votes
5
votes
HSE06+SOC method using VASP
A complete input card is given for the previous post about HSE06+SOC band structure calculation.
Step-I: DFT SCF calculation with SOC (INCAR):
...
- 14.9k
4
votes
How do I do an HSE06 calculation in VASP?
You can do it at any stage. You don’t even have to do a PBE calculation first. It can help to do a PBE calculation so you can get a converged charge density to help speed up the first HSE scf cycle, ...
- 1,050
4
votes
Band Structure Calculation with HSE06 Hybrid Functional in VASP
This is an older question, but I faced something similar. Not sure if what I'm about to say applies to this case, but it might be a useful to have a record of this as a possible thing to troubleshoot ...
- 1,034
4
votes
Are these settings for HSEsol accurate enough?
This is the common case of needing to do convergence tests, but lets estimate based on prior experience. Your ENCUT is probably high enough, 600 is almost surely greater than ENMAX depending on what ...
- 10.8k
Only top scored, non community-wiki answers of a minimum length are eligible