[Pw_forum] Pw_forum Digest, Vol 65, Issue 26

nuttachai jutong nuttachai.jutong at gmail.com
Sat Nov 10 21:37:31 CET 2012


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>:
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> 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>:
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>> or, via email, send a message with subject or body 'help' to
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>>
>> When replying, please edit your Subject line so it is more specific
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>>
>>
>> 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
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>>> or, via email, send a message with subject or body 'help' to
>>> 	pw_forum-request at pwscf.org
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>>> When replying, please edit your Subject line so it is more specific
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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
>>> -------------- next part --------------
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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
>>>>
>>> -------------- next part --------------
>>> An HTML attachment was scrubbed...
>>> URL:
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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
>>> -------------- 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
>>>>>> >
>>>>>> >
>>>>>> > ------------------------------
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>>>>>> >
>>>>>> > End of Pw_forum Digest, Vol 65, Issue 23
>>>>>> > ****************************************
>>>>>> >
>>>>>> _______________________________________________
>>>>>> Pw_forum mailing list
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>>>>>>
>>>>>
>>>>>
>>>>> _______________________________________________
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>>>>
>>>>
>>>>
>>>> --
>>>> Burak Himmetoglu
>>>> Post-Doctoral Research Associate
>>>> University of Minnesota MN, USA
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>>
>>
>> --
>> 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
>>
>>
>> ------------------------------
>>
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>> End of Pw_forum Digest, Vol 65, Issue 25
>> ****************************************
>>
>
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