[QE-users] ?==?utf-8?q? Band structure with HSE

[Antoine Jay]

Dear Rekha,
This is not the problem, I really write nqx1=5, nqx2=5, nqx3=3.

Any idea?

Regards,

Antoine Jay


Le Samedi, Juillet 04, 2020 05:37 CEST, rekha sharma <rekha1997jpr at gmail.com> a écrit:
 Hii,Please correct ndx3 to nqx3. Best wishesRekha 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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