[QE-users] Band structure with HSE

[rekha sharma]

Hii,
Please correct ndx3 to nqx3.

Best wishes
Rekha


On Sat, Jul 4, 2020, 07:07 Antoine Jay <ajay at laas.fr> wrote:

> Dear all,
> I would like to plot the band structure obtained with HSE.
> I try the trick proposed by Lorenzo: adding the K points I want to plot
> with weight 0 after the standard list of k points,
> but I get the error "wrong EXX q grid".
>
> Note that the first part of the list corresponds to an automatic 5 5 3 0 0
> 0 mesh, and that adding nqx1=5, nqx2=5, ndx3=3
> CRASHs with "k + q is not an S*k"
>
> Is it possible to overcome this issue?
>
>
> Best regards,
>
> Antoine Jay
> LAAS CNRS, Toulouse France
>
>
> The input file:
>
>  &system
>     ibrav            = 4,
>     celldm(1)     = 6.09308327
>     celldm(3)     = 1.62987734
>     nat               = 4,
>     ntyp             = 2,
>     ecutwfc        = 50.0,
>     nbnd            = 25
>     input_DFT    = 'HSE'
>     exx_fraction = 0.33
>  /
>  &electrons
>     conv_thr       =  1.0d-10
>  /
> ATOMIC_SPECIES
> N 14.0067 N.pbe-n-kjpaw_psl.1.0.0.UPF   !faster with NC
> Ga 69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF !faster with NC
> ATOMIC_POSITIONS (crystal)
> Ga            0.0000000000        0.0000000000        0.0000000000
> Ga            0.6666666667        0.3333333333        0.5000000000
> N             0.0000000000        0.0000000000        0.3762844446
> N             0.6666666667        0.3333333333        0.8762844446
> K_POINTS
> 21
> 0.0000000   0.0000000   0.0000000 0.0266667   ! corresponds to 553000
> 0.0000000   0.0000000   0.2045144 0.0533333
> 0.0000000   0.2309401   0.0000000 0.1600000
> 0.0000000   0.2309401   0.2045144 0.3200000
> 0.0000000   0.4618802   0.0000000 0.1600000
> 0.0000000   0.4618802   0.2045144 0.3200000
> 0.2000000   0.3464102   0.0000000 0.1600000
> 0.2000000   0.3464102   0.2045144 0.3200000
> 0.2000000   0.5773503   0.0000000 0.1600000
> 0.2000000   0.5773503   0.2045144 0.3200000
> 0.0000000   0.0000000   0.3067716 0.0               ! What I want to plot
> 0.0500000   0.0288675   0.3067716 0.0
> 0.1000000   0.0577350   0.3067716 0.0
> 0.1500000   0.0866025   0.3067716 0.0
> 0.2000000   0.1154701   0.3067716 0.0
> 0.2500000   0.1443376   0.3067716 0.0
> 0.3000000   0.1732051   0.3067716 0.0
> 0.3500000   0.2020726   0.3067716 0.0
> 0.4000000   0.2309401   0.3067716 0.0
> 0.4500000   0.2598076   0.3067716 0.0
> 0.5000000   0.2886751   0.3067716 0.0
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