[QE-users] segfault with HSE06

[Michal Krompiec]

Hello,
I'm getting a segmentation fault when trying to run a HSE06 SCF calculation
in QE 6.4rc (built with gcc and OpenMPI). I got the same result regardless
of number of OMP threads (1-2) or MPI processes, it is also not because I'm
running out of memory. Increasing OMP_STACK_SIZE didn't help.
I'm using SG15 norm-conserving pseudopotentials.
This is the error message:

Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.

Backtrace for this error:

Backtrace for this error:
#0  0x2ba41caf6607 in ???
#1  0x2ba41caf586d in ???
#2  0x2ba41d9d5fdf in ???
#1  0x2ba41caf586d in ???
#2  0x2ba41d9d5fdf in ???
#3  0x481031 in __exx_MOD_exxinit._omp_fn.41
        at
/home/hpcadmin/Cluster-packages/Apps/QE/q-e-qe-6.4-rc/PW/src/exx.f90:471


And this is the input file:
&CONTROL
   nstep            = 150
   prefix           = 'pz'
   calculation = 'scf'
/
&SYSTEM
   ecutwfc          = 60
   ecutrho          = 240
   occupations      = 'smearing'
   degauss          = 0.03
   smearing         = 'marzari-vanderbilt'
   assume_isolated  = '2D'
   ntyp             = 3
   nat              = 10
   ibrav            = 0
   vdw_corr='dft-d3'
   nosym = .true.
   input_dft = 'hse'
   localization_thr = 0.005

/
&ELECTRONS
electron_maxstep = 1000
mixing_mode  = 'plain'
mixing_beta = 0.3
mixing_ndim = 10
/
&IONS
ion_dynamics = 'bfgs'
/

ATOMIC_SPECIES
H 1 H_ONCV_PBE-1.0.upf
C 12 C_ONCV_PBE-1.0.upf
N 14 N_ONCV_PBE-1.0.upf

K_POINTS automatic
3 3 1  0 0 0

CELL_PARAMETERS angstrom
9.45000000000000 0.00000000000000 0.0
0.00000000000000 8.90954544295050 0.0
0.00000000000000 0.00000000000000 40.0

ATOMIC_POSITIONS angstrom
N        3.220157348   4.070243213   7.161850862
C        2.057591707   4.250681378   7.817575738
C        4.333273229   4.171146830   7.913403134
C        2.009345068   4.525337360   9.193044239
C        4.285082283   4.446195607   9.288766365
N        3.122476937   4.626559339   9.944547282
H        1.139008253   4.174089393   7.227702259
H        5.290517910   4.028527369   7.402554504
H        1.052120461   4.668162403   9.703968061
H        5.203598139   4.523590493   9.878655120


I would be grateful for any suggestions. In the meantime, we are upgrading
to 6.4.1 to see if this helps.

Best regards,

Michal Krompiec

Merck KGaA, Darmstadt, Germany & University of Southampton
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