[Pw_forum] Relaxation with LDA+U+J
nuttachai jutong
nuttachai.jutong at gmail.com
Sat Nov 10 03:24:12 CET 2012
Dear all,
I have tried to calculate a gemoetry relaxation with LDA+U+J, however
I got the error
' Error in routine force_hub (1):
forces in full LDA+U scheme are not yet implemented'
I performed calculation the electronics band structure with LDA+U+J, by QE 5.0.
'lda_plus_u = .TRUE., lda_plus_u_kind= 1,'
Everything go very well, however I got error when I try to calculate
the gemoetry relaxation by
'calculation = "vc-relax'.
and I set
&IONS
ion_dynamics="bfgs"
/
&CELL
cell_dynamics = 'damp-w',
press = 0.0 ,
/
Dose someone please suggest me How do I solve this problem ?
Is it a bug ? or I have to set some flag ?
Best regard,
Nuttachai
More information about the users
mailing list