[Pw_forum] Pw_forum Digest, Vol 65, Issue 24
nuttachai jutong
nuttachai.jutong at gmail.com
Sat Nov 10 17:45:01 CET 2012
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
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> 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
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> ------------------------------
>
> 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
>>
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> ------------------------------
>
> 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
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