Re: [QE-users] Proper scf input file for study SOC effect on magnetic insulator
Dear Iurii, Thank you very much now everything is clear. The two-step procedures don't need. Actually, this calculation aims to extract the model Hamiltonian from MLWF implemented in wannier90. After that, the topological spin structure will be calculated to study the topological Hall effect/Skyrmion in EuO, EuS, and its heterostructure. Thank you very much. Best regards, Nuttachai ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Proper scf input file for study SOC effect on magnetic insulator
p= 2,
!nspin= 2,
noncolin=.true.,
lspinorb=.true.,
starting_magnetization(1)=6.9,
!constrained_magnetization= 'atomic',
!occupations='fixed',
!tot_magnetization = 7.0,
occupations='smearing',
smearing='mp',
degauss=0.001,
ecutwfc=125.0,
ecutrho=750.0,
!nbnd = 96,
!lda_plus_u=.true.,
!lda_plus_u_kind = 1,
!Hubbard_U(1) = 9.3, Hubbard_J(1,1) = 0.00, Hubbard_J(2,1) =
0.00, Hubbard_J(3,1) = 0.77,
!Hubbard_U(2)=4.6 , Hubbard_J(1,2)=1.2,
/
&electrons
electron_maxstep = 2,
diagonalization = 'david',
mixing_mode = 'local-TF',
mixing_beta = 0.05,
conv_thr = 1.0d-7,
! startingpot = 'file',
!startingwfc = 'file',
/
CELL_PARAMETERS alat
0.000 0.500 0.500
0.500 0.000 0.500
0.500 0.500 0.000
ATOMIC_SPECIES
Eu 151.964 Eu.rel-pbe-spdfn-kjpaw_psl.1.0.0.UPF,
O 15.999 O.rel-pbe-nl-kjpaw_psl.1.0.0.UPF,
ATOMIC_POSITIONS {crystal}
Eu 0.000 0.000 0.000
O0.500 0.500 0.500
K_POINTS {automatic}
7 7 7 0 0 0
---
Best regards,
Dr. Nuttachai Jutong
Reseaecher
Chiang Mai University,
Thailand
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] (no subject)
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[Pw_forum] Contents of Pw_forum digest Relaxation with LDA+U+J
Dear : Gabriele Sclauzero According http://qe-forge.org/pipermail/pw_forum/2012-November/100246.html Dr. Burak Himmetoglu told me that '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. Cheers, Nuttachai > Message: 9 > Date: Mon, 12 Nov 2012 10:06:45 +0100 > From: Gabriele Sclauzero > Subject: Re: [Pw_forum] Pw_forum Digest, Vol 65, Issue 26 > To: PWSCF Forum > Message-ID: <7FB99A1D-570A-4656-9478-4BA2FA8EA746 at epfl.ch> > Content-Type: text/plain; charset="iso-8859-1" > > I'm afraid that forces have not been implemented for LDA+U+J > (lda_plus_U_kind=0). > There's no trace of the Hubbard_J0 parameters in the PW/src/force_hub.f90 > subroutine. > Could anyone confirm? If this is the case, a check should be introduced in > the code, otherwise the forces will be computed anyway, but they will > include just the U, not the J. > > HTH > > GS > > P.S.: Please avoid including all the irrelevant information (especially from > Forum Digests) in your future posts. > > > Il giorno 10/nov/2012, alle ore 21.37, nuttachai jutong ha scritto: > >> 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 > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA >PH H2 462, Station 3, CH-1015 Lausanne > > > > > > > > -- next part -- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20121112/f469a98c/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 30 > >
[Pw_forum] Pw_forum Digest, Vol 65, Issue 26
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 : > 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 > Subject: [Pw_forum] Contents of Pw_forum digest Relaxation with > LDA+U+J > To: pw_forum at pwscf.org > Message-ID: > > 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 >> Message-ID: >> >> 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 : >> 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 >> Subject: Re: [Pw_forum] Pw_forum Digest, Vol 65, Issue 24 >> To: pw_forum at pwscf.org >> Message-ID: >> >> 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 : >> Message: 4 >> Date: Sat, 10 Nov 2012 10:15:54 -0600 >> From: Burak Himmetoglu >> Subject: Re: [Pw_forum] Contents of Pw_forum digest Relaxation with >> LDA+U+J >> To: PWSCF Forum >> Message-ID: >> >> >> 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
[Pw_forum] Contents of Pw_forum digest Relaxation with LDA+U+J
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 > Message-ID: > > 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 : > 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 > Subject: Re: [Pw_forum] Pw_forum Digest, Vol 65, Issue 24 > To: pw_forum at pwscf.org > Message-ID: > > 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 : > Message: 4 > Date: Sat, 10 Nov 2012 10:15:54 -0600 > From: Burak Himmetoglu > Subject: Re: [Pw_forum] Contents of Pw_forum digest Relaxation with > LDA+U+J > To: PWSCF Forum > Message-ID: > > > 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 >> Subject: Re: [Pw_forum] Contents of Pw_forum digest Relaxation with >> LDA+U+J >> To: pw_forum at pwscf.org >> Message-ID: >> >> 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
[Pw_forum] Pw_forum Digest, Vol 65, Issue 24
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 : Message: 4 Date: Sat, 10 Nov 2012 10:15:54 -0600 From: Burak Himmetoglu Subject: Re: [Pw_forum] Contents of Pw_forum digest Relaxation with LDA+U+J To: PWSCF Forum Message-ID: 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 > Subject: Re: [Pw_forum] Contents of Pw_forum digest Relaxation with > LDA+U+J > To: pw_forum at pwscf.org > Message-ID: > > 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) > 0.0002.57195 2.57195 > 2.57195 0.0002.57195 > 2.57195 2.57195 0.000 > ATOMIC_POSITIONS (angstroms) > Eu 0.0.0. 1 1 1 > O2.571950002.571950002.57195000 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 >> Subject: Re: [Pw_forum] Relaxation with LDA+U+J >> To: PWSCF Forum >> Message-ID: >> >> 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 >> wrote: >>> Dear all, >>> I have tried to calculate a gemoetry relaxation with LDA+U+J, however >>> I got the error >>> ' Error in routine force_h
[Pw_forum] Contents of Pw_forum digest Relaxation with LDA+U+J
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) 0.0002.57195 2.57195 2.57195 0.0002.57195 2.57195 2.57195 0.000 ATOMIC_POSITIONS (angstroms) Eu 0.0.0. 1 1 1 O2.571950002.571950002.57195000 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 > Subject: Re: [Pw_forum] Relaxation with LDA+U+J > To: PWSCF Forum > Message-ID: > > 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 > 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 9056Fax +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] Relaxation with LDA+U+J
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
