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
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
