[QE-users] problem whem more than 1000 k-points

[Pietro Davide Delugas]

Hi

which version of the code are you using ? In the last version npk is 
already set to 40000.


an easy solution could be to split the calculation in 2 or 3 independent 
calculations in which you compute a part of the k-points.
It might be a little be awkward to collect the results afterwards it 
depends, what you need them for.

Hope this helps - greetings Pietro

On 8/20/20 4:15 AM, Fanhao Jia wrote:
> Dear developers,
> I am doing a nscf calculation of GaAs with so many k-points.
> I can run  the calculation if the number of k-points is 1000, and it 
> is very fast to finish.
> But when I increase to 12*12*12=1728 k-points, the  program does not 
> really run, there is no output or error.
> I have increased the nkp in Module/parameter.f90  to 100000,  it 
> doesn't help. Increasing cpus still doesn't help.
> I have attached my input. If you have any idea, please let me know.
> Best,
> Fanhao
>
> &control
>    calculation = 'bands'
>    pseudo_dir = '../'
> /
> &system
>    ecutwfc = 60.0
>    ibrav = 0
>    nat = 2
>    ntyp = 2
>    nbnd=16
> /
> &electrons
>    electron_maxstep = 100
>    conv_thr = 1e-10
>    diago_full_acc = .true.
>    diago_david_ndim = 4
>    mixing_ndim = 8
>    mixing_mode = 'plain'
>    diagonalization = 'david'
>    mixing_beta = 0.7
> /
> CELL_PARAMETERS angstrom
>    0.0 2.82675 2.82675
>    2.82675 0.0 2.82675
>    2.82675 2.82675 0.0
> ATOMIC_SPECIES
>    Ga 69.723 'Ga.UPF'
>    As 74.9216 'As.UPF'
> ATOMIC_POSITIONS crystal
>    Ga 0.0 0.0 0.0
>    As 0.25 0.25 0.25
> K_POINTS crystal
>   1728
>   0.000000000   0.000000000  0.000000000  1.0
>   0.000000000   0.000000000  0.083333333  1.0
>   0.000000000   0.000000000  0.166666667  1.0
>   0.000000000   0.000000000  0.250000000  1.0
>   0.000000000   0.000000000  0.333333333  1.0
>
>
> 	
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