Questions tagged [hse06]

Questions about the HSE06 functional.

Filter by
Sorted by
Tagged with
4 votes
1 answer
54 views

projected DOS with hybrid functionals using Quantum Espresso

I wish to compute the projected density of states for a system by employing hybrid functionals. For the total density of states, I am aware that this could be done using either the Wannier90 approach ...
ansonthms's user avatar
  • 961
3 votes
0 answers
47 views

DOS in HSE06 - KPOINTS

To calculate DOS using HSE06, is it necessary to use a denser KPOINTS? PS: steps: preconverge PBE --> HSE06 (Damped, LSUBROT=true, ISMEAR=-5)
Gabriel Elyas's user avatar
4 votes
1 answer
268 views

HSE06 - dos + band structure calculation using VASP

I'm a little confused with the order and flags needed to start the calculation with HSE06. Below is a step-by-step guide to what I've done so far. Obs: I use GGA For DOS Step (I) - Structure ...
Gabriel Elyas's user avatar
2 votes
1 answer
355 views

Problem with k-points with pw2wannier

I am calculating the band structure using HSE06 using wannier method. I have manage to perform the scf calculations and first processing of wannier.x to generate the .nnk file. but when I run the ...
Mubarak Yagoub's user avatar
5 votes
0 answers
174 views

HSE06 band structure calculation in VASP stuck

I am performing the HSE06 band structure calculation after starting from pbe scf WAVECAR. The input file looks like this ...
Chan's user avatar
  • 649
1 vote
0 answers
96 views

VASP: HS06 hybrid functional bandstructure with downsampled fock operator [closed]

I am using vasp 6.2.0 to calculate bandstructure with HS06 hybrid functional. I have done a DFT self-consistent calculation with GGA functional, on a uniform 20x20x20 grid; from this I copied the ...
we_are_always_learning's user avatar
4 votes
0 answers
450 views

VASPKIT usage for Band structure calculation for HSE06 calculation [closed]

I was calculating the Band structure for HSE06 Functional using VASPKIT as has been described here. But some seniors of mine told me that this method is not reliable in order to calculate the Band ...
Chan's user avatar
  • 649
3 votes
0 answers
150 views

NCORE tag when performing hybrid-functional calculations [closed]

Do you set NCORE when performing hybrid-functional calculations? I heard that NCORE can be set for VASP6, but when I do not set ...
Memories's user avatar
  • 353
2 votes
1 answer
301 views

How do I do an HSE06 calculation in VASP?

I wanted to calculate the HSEO6 crystal lattice parameter. From which stage of the PBE calculation do I copy the WAVECAR? Is it after relax or ...
Davron Kurbanov's user avatar
6 votes
1 answer
388 views

Number of k-points vs number of electrons: which is more significant in terms of computational cost for plane-wave calculations?

When using plane-wave codes for solid-state calculations, which computational parameter is more significant in increasing the computational cost: number of electrons or number of k-points? I ask this ...
Memories's user avatar
  • 353
5 votes
0 answers
327 views

Optical Property calculation in VASP using HSE [closed]

I have calculated frequency-dependent dielectric constant in VASP using PBE exchange-correlation functional, within the framework of Independent particle approximation (with RPA). I want to perform ...
problem_guy's user avatar
9 votes
2 answers
473 views

Why do we need to use fake k-points when doing HSE band structure in VASP?

I want to know why we need fake k-points in HSE band structure calculation? I mean why we can't take a simple high symmetric path like we do in PBE calculation?
Himanshu Sharma's user avatar
5 votes
2 answers
2k 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 ...
Kieran's user avatar
  • 51
5 votes
0 answers
248 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 ...
Ramesh Kumar's user avatar
8 votes
1 answer
2k 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 ...
skm's user avatar
  • 196
10 votes
1 answer
2k 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
Savir's user avatar
  • 1,051
6 votes
1 answer
128 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 : ...
Chi Kou's user avatar
  • 5,823
9 votes
1 answer
523 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 ...
Chi Kou's user avatar
  • 5,823
7 votes
0 answers
208 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 ...
JensenPang's user avatar
  • 2,883
8 votes
1 answer
322 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 ...
Tristan Maxson's user avatar
10 votes
1 answer
594 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 ...
Chi Kou's user avatar
  • 5,823
10 votes
2 answers
2k 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 ...
Chi Kou's user avatar
  • 5,823