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

[nuttachai jutong]

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
>> _______________________________________________
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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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