[Pw_forum] (no subject)

[Hongsheng Liu]

Dear all,
I'm trying to do a HSE scf calculation for graphene nanoribbon with PWSCF
v6.1. I can succeed with 64 K points along the periodic direction. But when
I increase the K points to 96, the job failed with an error as below,
'forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
pw.x               0000000000DA3601  Unknown               Unknown  Unknown
.........'
  And I am sure that the memory is enough. My input is as below,
  &control
    calculation = 'scf'
.......
 /
 &system
    ibrav = 0
    nat = 14,
    ntyp = 3,
    occupations = 'smearing'
    smearing = 'cold'
    degauss = 0.002
    ecutwfc = 30.0
    ecutrho = 240.0
    nbnd    = 40
    nspin   = 2
    starting_magnetization (1) = 0.7,
    starting_magnetization (2) = -0.7
    input_dft='hse'
    nqx1 = 1
    nqx2 = 6
    nqx3 = 1
/
 &electrons
    mixing_mode = "local-TF"
    mixing_beta = 0.3
 /
ATOMIC_SPECIES
C1 12.0107 C.pbe-van_ak.UPF
C2 12.0107 C.pbe-van_ak.UPF
H 1.00794 H.pbe-van_ak.UPF
ATOMIC_POSITIONS angstrom
C1      16.417155648   0.614975181   5.000000000
.......
K_POINTS automatic
1 96 1 0 0 0
CELL_PARAMETERS angstrom
25 0 0
0 2.459333174 0
0 0 15
I appreciate any help!
Best regards,
Hongsheng Liu
Department of Material Science
University of Milano-Bicocca
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