[Pw_forum] HSE calculation failed with pwscf v.5.4.0

Hongsheng Liu lhs.happy2007 at gmail.com
Thu Feb 2 17:35:22 CET 2017


Dear all,
  I'm trying to do a HSE scf calculation for bulk magnetite with PWSCF
v.5.4.0. However, the calculation failed just after the convergence of scf
with the error message as below,
    'convergence has been achieved in  14 iterations
APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)'

No energy information was printed in the output file. I tried both norm
conserving and utrasoft pseudopotentials, but neither of them worked. My
input is listed below,
  &CONTROL
  calculation    = "scf",
.............
/
&SYSTEM
  ibrav = 0
  nat = 14,
  ntyp = 3,
  ecutwfc = 120,
  nspin = 2,
  starting_magnetization(1) = 0.0,
  starting_magnetization(2) = -0.25,
  starting_magnetization(3) = 0.25,
  occupations = 'smearing',
  smearing = 'gaussian',
  degauss = 0.0008,
  input_dft = 'hse'
/
&ELECTRONS
  mixing_beta = 0.3
/
................
K_POINTS automatic
8 8 8 0 0 0
I appreciate any help!

Regards,
Hongsheng Liu
Department of Material Science
University of Milano-Bicocca
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170202/c4b52e32/attachment.html>


More information about the users mailing list