Dear Matteo, Burak and Alex, Thank ou very much for advise me. Now I can calcualte the relaxation with LDA+U+J by svn version. Since my system is collinear magnetism, so the svn version can be usefull.
Best reagrd, Nuttachai 2012/11/10, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org>: > 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. Contents of Pw_forum digest Relaxation with LDA+U+J > (nuttachai jutong) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sat, 10 Nov 2012 18:24:26 +0100 > From: nuttachai jutong <nuttachai.jutong at gmail.com> > Subject: [Pw_forum] Contents of Pw_forum digest Relaxation with > LDA+U+J > To: pw_forum at pwscf.org > Message-ID: > <CAPZ8uw2r78_hFNXFrqtfpxwouPjqufCZj=dL=-L0HX1-EzRoXg at mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > Dear Matteo, > > Thank you very much for you suggestion. I think that I will try to do > the relaxation witl LDA+U > , lda_plus_u_kind= 0, first. > > Best regard, > > PS. Sorry for my Subject, I forgot to change the subjuect line in > previous email. > >> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 65, Issue 24 >> To: PWSCF Forum <pw_forum at pwscf.org> >> Message-ID: >> <CAMZASgFAXdwA+WhJEwiMsSY0R3okfy-BAJhbMWZjx+MNyxv3-w at mail.gmail.com> >> Content-Type: text/plain; charset=ISO-8859-1 >> >> dear Nuttachai, >> >> please keep in mind that the implementation Burak advised you to use >> is a simple one, with on-site (Hund's rule) >> magnetic interactions (see PRB 84, 115108 (2011)). It only works with >> collinear magnetism. So , if non collinear spins (and maybe SOC) are >> important for your system, this will only give you an approximate >> equilibrium structure. How approximate? depends on the coupling >> between the crystal structure and magnetic moments. >> >> regards, >> >> Matteo > > 2012/11/10, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org>: >> 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: Pw_forum Digest, Vol 65, Issue 24 (nuttachai jutong) >> 2. Re: Pw_forum Digest, Vol 65, Issue 24 (Matteo Cococcioni) >> >> >> ---------------------------------------------------------------------- >> >> Message: 1 >> Date: Sat, 10 Nov 2012 17:45:01 +0100 >> From: nuttachai jutong <nuttachai.jutong at gmail.com> >> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 65, Issue 24 >> To: pw_forum at pwscf.org >> Message-ID: >> <CAPZ8uw3OoHQvJr01_c-f5OM0HET=HVw2gujUE4Y6hUx13cJ=pg at mail.gmail.com> >> Content-Type: text/plain; charset=ISO-8859-1 >> >> 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 <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 >> >>> 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 >>> **************************************** >>> >> >> >> ------------------------------ >> >> Message: 2 >> Date: Sat, 10 Nov 2012 11:08:05 -0600 >> From: Matteo Cococcioni <matteo at umn.edu> >> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 65, Issue 24 >> To: PWSCF Forum <pw_forum at pwscf.org> >> Message-ID: >> <CAMZASgFAXdwA+WhJEwiMsSY0R3okfy-BAJhbMWZjx+MNyxv3-w at mail.gmail.com> >> Content-Type: text/plain; charset=ISO-8859-1 >> >> dear Nuttachai, >> >> please keep in mind that the implementation Burak advised you to use >> is a simple one, with on-site (Hund's rule) >> magnetic interactions (see PRB 84, 115108 (2011)). It only works with >> collinear magnetism. So , if non collinear spins (and maybe SOC) are >> important for your system, this will only give you an approximate >> equilibrium structure. How approximate? depends on the coupling >> between the crystal structure and magnetic moments. >> >> regards, >> >> Matteo >> >> >> >> >> On Sat, Nov 10, 2012 at 10:45 AM, nuttachai jutong >> <nuttachai.jutong at gmail.com> wrote: >>> 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 <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 >>> >>>> 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 >>>> **************************************** >>>> >>> _______________________________________________ >>> 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 25 >> **************************************** >> > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 65, Issue 26 > **************************************** >
