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 > **************************************** >
