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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