[Pw_forum] Contents of Pw_forum digest Relaxation with LDA+U+J

[Burak Himmetoglu]

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
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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 23
>> > ****************************************
>> >
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-- 
Burak Himmetoglu
Post-Doctoral Research Associate
University of Minnesota MN, USA
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