Dear Zeeshan, Which error do you get? Kind regards -- Lorenzo Paulatto
On Thu, 29 Oct 2020, 21:11 Zeeshan Ahmad, <[email protected]> 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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