[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



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