1
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I am using vasp 6.2.0 to calculate bandstructure with HS06 hybrid functional. I have done

  1. a DFT self-consistent calculation with GGA functional, on a uniform 20x20x20 grid; from this I copied the explicit list of 256 irreducible kpoints found in IBZKPT.
  2. a DFT bandstructure calculation along 6 high symmetry lines with 30 points per segment, starting from the previous point; from this I copied the k-path from OUTCAR and set the weight of these 180 k-points to 0.

I concatenated these two forming KPOINTS file, where I updated the total number of k-points as the sum of the two contributions

Explicit k-point list
436
Reciprocal lattice
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I used the following INCAR file:

## Selects the HSE06 hybrid functional
LHFCALC = .TRUE. ; HFSCREEN = 0.2 ; 
ALGO = NORMAL 
LFOCKACE = .TRUE.
ISTART=1
ISMEAR =  0
SIGMA  =  0.01
GGA    = PE
NCORE = 2 up to number-of-cores-per-socket (or number-of-cores-per-node)
NKRED = 4
KPAR=4
NWRITE = 4

However I got an error about using the wrong number of k-points

 -----------------------------------------------------------------------------
|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: fock_dbl.F  at line: 1502                            |
|                                                                             |
|     internal error in FOCK_FCC: number of k-points incorrect 5715 8000      |
|     4 4 4                                                                   |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
 -----------------------------------------------------------------------------

I think it might be because I'm using NKRED=4 to downsample the number of q-points to 5x5x5, out of a 20x20x20 k-points grid. If this is the case, how can I get the right k-points file which accounts for the downsampling?

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3
  • $\begingroup$ +1. Does this mean that you've succeeded in installing VASP with HDF5? $\endgroup$ Jan 24, 2023 at 23:56
  • 1
    $\begingroup$ No, I am using a pre-existing installation of vasp 6.2.0 without HDF5 :) $\endgroup$ Jan 25, 2023 at 8:26
  • $\begingroup$ Can you update us now that it has been 10+ months since you asked this question? Have you found the answer? Are you still actively in need of an answer? $\endgroup$ Nov 5, 2023 at 15:25

0

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