[Pw_forum] Contents of Pw_forum digest Relaxation with LDA+U+J
nuttachai jutong
nuttachai.jutong at gmail.com
Sat Nov 10 18:24:26 CET 2012
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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> 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 --------------
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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...
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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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>>
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>> 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
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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
>>> 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
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