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 > > > > > > ------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > End of Pw_forum Digest, Vol 65, Issue 23 > > **************************************** > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121110/6281902b/attachment.html
