[QE-users] k-point parallelization with localization_thr>0

[Lorenzo Paulatto]

Dear Zeeshan,
Which error do you get?
Kind regards

-- 
Lorenzo Paulatto

On Thu, 29 Oct 2020, 21:11 Zeeshan Ahmad, <azeeshan at uchicago.edu> wrote:

> Hi,
>
> I got a segmentation fault when I tried to parallelize over k-points using
> localization_thr > 0 when they are specified in crystal. Works fine with
> automatic. Is this the expected behavior?
>
> Here is an input file for reproducing. I tried -nk 2 in both cases, -nk 4
> gives an error even with automatic (both -nk 2 and 4 work fine without
> localization_thr).
>
>  &control
>     calculation = 'scf'
>     restart_mode='from_scratch',
>     prefix='Si-HSE',
>     pseudo_dir = '/home/azeeshan/pseudopot/sg15_ONCV/',
>     outdir='./si/'
>  /
>  &system
>     ibrav=  2, celldm(1) =10.20, nat=  2, ntyp= 1,
>     ecutwfc =30.0,  nbnd = 8,
>     input_dft='hse',
>     nqx1 = 1, nqx2 = 1, nqx3 = 1,
>     x_gamma_extrapolation = .true.,
>      localization_thr = 0.002
>     exxdiv_treatment = 'gygi-baldereschi',
>     nosym = .true., noinv = .true
>  /
>  &electrons
>     mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
>  Si  28.086  Si_ONCV_PBE-1.1.upf
> ATOMIC_POSITIONS alat
>  Si 0.00 0.00 0.00
>  Si 0.25 0.25 0.25
> K_POINTS crystal
> 8
>   0.00000000  0.00000000  0.00000000  1.250000e-01
>   0.00000000  0.00000000  0.50000000  1.250000e-01
>   0.00000000  0.50000000  0.00000000  1.250000e-01
>   0.00000000  0.50000000  0.50000000  1.250000e-01
>   0.50000000  0.00000000  0.00000000  1.250000e-01
>   0.50000000  0.00000000  0.50000000  1.250000e-01
>   0.50000000  0.50000000  0.00000000  1.250000e-01
>   0.50000000  0.50000000  0.50000000  1.250000e-01
>
>
> Thanks,
> Zeeshan
> --
> Zeeshan Ahmad
> Postdoctoral Researcher
> Pritzker School of Molecular Engineering
> University of Chicago
>
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