[Pw_forum] Contents of Pw_forum digest Relaxation with LDA+U+J

[Alex Smogunov]

Unfortunately, the calculation of forces is not yet implemented
with the fully rotational DFT+U+J scheme (lda_plus_u_kind=1).
This works of course for a simplified DFT+U scheme of Matteo
(lda_plus_u_kind=0). Probably it is not that difficult but
I did not look yet ...
regards,
Alexander

2012/11/10 nuttachai jutong <nuttachai.jutong at gmail.com>

> Dear Matteo
> Here is my in put file for relaxation. Actually It work if I use only
> 'lda_plus_u = .TRUE.' , I mean only LDA+U without J.
>
>  &control
>     calculation='vc-relax'
>     restart_mode='from_scratch',
>     pseudo_dir =
> '/home/ltmp/jutongnu/espresso-5.0/PW/EuO-LDAU_Espresso/Pseudo',
>
> outdir='/home/ltmp/jutongnu/espresso-5.0/PW/EuO-LDAU_Espresso/Vary_Uf_Fix_all/EuO_Uf_7.1_Jf_0.77_cut70_k8'
>     prefix='EuO_Uf_7.1_Jf_0.77_cut70_k8',
>     etot_conv_thr= 1.0D-4,
>     forc_conv_thr= 1.0D-3,
>     wf_collect=.true.
>     verbosity = 'high'
>  /
>  &system
>     ibrav=  0, a= 1,
>     nat=  2, ntyp= 2,
>     ecutwfc = 70.0, ecutrho = 630,
>     nspin=2, starting_magnetization(1)=1,
>     occupations='smearing', smearing='fd', degauss=0.003,
>     nosym  =.FALSE.
>     lda_plus_u = .TRUE.,  lda_plus_u_kind= 1,
>     Hubbard_U(1)=7.1 , Hubbard_J(1,1)= 0, Hubbard_J(2,1)= 0,
> Hubbard_J(3,1)= 0.77,
>     Hubbard_U(2)=4.6 , Hubbard_J(1,2)=1.2,
>  /
>  &electrons
>     conv_thr = 1.0d-10
>     mixing_beta = 0.3
>     electron_maxstep=1000,
>  /
> &IONS
>  ion_dynamics="bfgs"
> /
> &CELL
> cell_dynamics = 'damp-w',
> press = 0.0 ,
> /
>
> ATOMIC_SPECIES
>  Eu  151.964  063-Eu-ca-nspd-hanghui.uspp.format.UPF
>  O   16       O.pz-rrkjus.UPF
> CELL_PARAMETERS (angstroms)
>  0.000    2.57195  2.57195
>  2.57195  0.000    2.57195
>  2.57195  2.57195  0.000
> ATOMIC_POSITIONS (angstroms)
> Eu   0.00000000    0.00000000    0.00000000   1 1 1
> O    2.57195000    2.57195000    2.57195000   1 1 1
> K_POINTS automatic
> 8 8 8 0 0 0
>
> Best regard,
>  Nuttachai
>
> >
> > Message: 8
> > Date: Sat, 10 Nov 2012 04:37:47 -0600
> > From: Matteo Cococcioni <matteo at umn.edu>
> > Subject: Re: [Pw_forum] Relaxation with LDA+U+J
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID:
> >       <
> CAMZASgFhmaNmTDTq99ck4X82A_Z1iZUoRLn-ZdQxQB7QfMvyWw at mail.gmail.com>
> > Content-Type: text/plain; charset=ISO-8859-1
> >
> > Dear Nuttachai,
> >
> > could you please post the entire input you used for this calculation?
> >
> > from the error message you are getting it seems that you are asking
> > for something not yet implemented. However it is difficult to guess
> > what that is without seeing your input.
> >
> > Matteo
> >
> >
> >
> > On Fri, Nov 9, 2012 at 8:24 PM, nuttachai jutong
> > <nuttachai.jutong at gmail.com> wrote:
> >> 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
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> > --
> > Matteo Cococcioni
> > Department of Chemical Engineering and Materials Science,
> > University of Minnesota
> > 421 Washington Av. SE
> > Minneapolis, MN 55455
> > Tel. +1 612 624 9056    Fax +1 612 626 7246
> >
> >
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> > End of Pw_forum Digest, Vol 65, Issue 23
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> >
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