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I want to perform HSE06 band-structure calculation of a WS2 monolayerwhich has the following POSCAR with 17Ang vacuum:

 W2S4                                   
   1.00000000000000     
     3.1912863255000001    0.0000000000000000    0.0000000000000000
    -1.5956425563000001    2.7637348281000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000   20.1269199999999984
   W    S 
     1     2
Direct
  0.6666670084824631  0.3333329922369330  0.5000000000000000
  0.3333330949386806  0.6666670699615054  0.4218851941843354
  0.3333330949386806  0.6666670699615054  0.5781148058156645
 
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

How I can make a good VASP input files for HSE06 bandstructure calculation?

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2 Answers 2

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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. [3HSE_scf]

===HSE06 related tags in scf cal.

 LHFCALC = .TRUE.               !select the HSE06 hybrid functional

 HFSCREEN = 0.2

 ALGO = Damped

 TIME = 0.4

====

IV. HSE band calculation based on previous HSE self-consistent wavefunction.

(a) mv IBZKPT KPOINTS

(b) add k-points in reciprocal space from OUTCAR in band calculations to KPOINTS with zero weights.

===HSE06 related tags in band cal.

 LHFCALC = .TRUE.               !select the HSE06 hybrid functional

 HFSCREEN = 0.2

 ALGO = Normal

 TIME = 0.4

====

V. Plot band with EIGENVAL by excluding k-points with nonzero weight.

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  • $\begingroup$ For step n°3 : Will I only need CHGCAR file from step n°1? Or I need also the WAVECAR file?. Also, I think the ICHGCAR=11 tag should be added for steps 2, 3 and 4, is that right ? $\endgroup$
    – Chi Kou
    Aug 19, 2020 at 12:17
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    $\begingroup$ Read WAVECAR. When the WAVECAR file was read successfully, the initial charge from the wavefunction. $\endgroup$
    – Jack
    Aug 19, 2020 at 12:47
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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 calculate the band structure with ALGO = Normal. Have a look at the manual and there are plenty of example in VASPWiki I believe.

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  • $\begingroup$ You mean I run SCF-PBE. Then, use its WAVECAR for HSE06-SCF with ALGO = All/Damped. After that, I calculate HSE06 bandstructure with ALGO = Normal ? Could you please give me more details? $\endgroup$
    – Chi Kou
    Aug 14, 2020 at 11:20

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