Questions tagged [hse06]
Questions about the HSE06 functional.
13
questions
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Number of kpoints vs Number of electrons
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 ...
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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 ...
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7
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2
answers
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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?
3
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1
answer
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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 ...
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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 ...
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1
answer
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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 ...
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9
votes
1
answer
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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
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1
answer
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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 :
...
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9
votes
1
answer
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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 ...
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7
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0
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152
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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 ...
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8
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1
answer
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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 ...
- 10k
10
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1
answer
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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 ...
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9
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2
answers
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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 ...
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