Dear Burak Himmetoglu, Could you please give me the link where I can download the the svn version which you make a suggestion to me ?
Thank you very much indeed, Nuttachai 2012/11/10, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org>: Message: 4 Date: Sat, 10 Nov 2012 10:15:54 -0600 From: Burak Himmetoglu <himm0...@umn.edu> Subject: Re: [Pw_forum] Contents of Pw_forum digest Relaxation with LDA+U+J To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: <CAH55yVSNM0tdk0ThAPTfa7e=_j3oSZ4Ay0waiT6jo+nO3TR9+w at mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1" Dear Nuttachai, Forces work with lda_plus_u_kind=0 (for the simplified dft+u scheme). Previously Hubbard J was not included in the scheme. Recently, I have added Hubbard J for lda_plus_u_kind=0 in the svn version. The forces work for that. You can download the svn version and use forces with dft+u+j in the simplified scheme. Best regards, Burak Himmetoglu > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: Contents of Pw_forum digest Relaxation with LDA+U+J > (nuttachai jutong) > 2. (no subject) (paresh rout) > 3. Re: Contents of Pw_forum digest Relaxation with LDA+U+J > (Alex Smogunov) > 4. Re: Contents of Pw_forum digest Relaxation with LDA+U+J > (Burak Himmetoglu) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sat, 10 Nov 2012 12:10:56 +0100 > From: nuttachai jutong <nuttachai.jutong at gmail.com> > Subject: Re: [Pw_forum] Contents of Pw_forum digest Relaxation with > LDA+U+J > To: pw_forum at pwscf.org > Message-ID: > <CAPZ8uw0V_355bticuhBLoWREaRrhOG+xQZdx9CMzz8E7fVRDGg at mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > 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 >> **************************************** >> > > > ------------------------------ > > Message: 2 > Date: Sat, 10 Nov 2012 17:27:38 +0530 > From: paresh rout <paresh.rout88 at gmail.com> > Subject: [Pw_forum] (no subject) > To: pw_forum at pwscf.org > Message-ID: > <CANRJWo-1qj7J7K67n0vn9RVd2tYahg0VFgt0Br0bgGePSkR-+g at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear all > I am doing structural optimization of some compound.But here how to > choose smearing and the degauss value for this case is lconfusing me .So > can anybody please suggest me from where i can get about these ? > > Thank you > paresh > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20121110/7bee28e8/attachment-0001.html > > > ------------------------------ > > Message: 3 > Date: Sat, 10 Nov 2012 13:07:42 +0100 > From: Alex Smogunov <asmogunov at gmail.com> > Subject: Re: [Pw_forum] Contents of Pw_forum digest Relaxation with > LDA+U+J > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CAHuemf8UX7jsNexHSEwugXP6R=t3dpR46LDhgGngetLaFPgUSg at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > 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-0001.html > > > ------------------------------ > > Message: 4 > Date: Sat, 10 Nov 2012 10:15:54 -0600 > From: Burak Himmetoglu <himm0013 at umn.edu> > Subject: Re: [Pw_forum] Contents of Pw_forum digest Relaxation with > LDA+U+J > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CAH55yVSNM0tdk0ThAPTfa7e=_j3oSZ4Ay0waiT6jo+nO3TR9+w at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear Nuttachai, > > Forces work with lda_plus_u_kind=0 (for the simplified dft+u scheme). > Previously Hubbard J was not included in the scheme. Recently, I have added > Hubbard J for lda_plus_u_kind=0 in the svn version. The forces work for > that. You can download the svn version and use forces with dft+u+j in the > simplified scheme. > > Best regards, > Burak Himmetoglu > > On Sat, Nov 10, 2012 at 6:07 AM, Alex Smogunov <asmogunov at gmail.com> wrote: > >> 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 >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Burak Himmetoglu > Post-Doctoral Research Associate > University of Minnesota MN, USA > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20121110/cd43128e/attachment.html > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 65, Issue 24 > **************************************** >