Questions tagged [hse06]
Questions about the HSE06 functional.
19
questions
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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 ...
5
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0
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112
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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
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0
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VASP: HS06 hybrid functional bandstructure with downsampled fock operator
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 ...
4
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0
answers
263
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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 ...
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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 ...
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2
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1
answer
222
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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 ...
6
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1
answer
264
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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 ...
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5
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257
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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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9
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2
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409
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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?
5
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2
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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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207
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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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8
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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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10
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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6
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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
443
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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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182
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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
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220
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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 ...
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10
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1
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505
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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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10
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2
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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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