[Pw_forum] forces in full LDA+U scheme are not yet implemented

[Matteo Cococcioni]

Dear Raj kamal,

I do not know much about the implementation of forces with the full LDA+U.
if your system could be treated well also with the simpler version LDA+U,
using lda_plus_u_kind = 0 and maybe a finite Hubbard_J0, forces (and
stresses) are implemented for this case.

Best regards,

Matteo

On Sat, Jan 23, 2016 at 10:38 AM, Raj kamal <rajkamalloyola at gmail.com>
wrote:

> dear QE experts
>            i trying to relax Limnsio4 structure with GGA + U. it shows
> error ,,,,,,from force_hub : error #         1
>       forces in full LDA+U scheme are not yet implemented. please help me
> to solve this problem.thanks in advance.
>
>
> this is my input.
>
> &CONTROL
>                  calculation = 'relax' ,
>                       outdir = '/home/kathirvel/espresso/tmp/' ,
>                   pseudo_dir = '/home/kathirvel/espresso/pseudo/' ,
>                       prefix = 'Limnsio4' ,
>                etot_conv_thr = 1.0D-3 ,
>                forc_conv_thr = 1.0D-2 ,
>                       tprnfor=.TRUE.
>  /
>  &SYSTEM
>                   ibrav  = 8,
>                        A = 6.31850,
>                        B = 5.38650,
>                        C = 4.97540,
>                    cosBC = 0,
>                    cosAC = 0,
>                    cosAB = 0,
>                     nat  = 16,
>                    ntyp  = 4,
>                 ecutwfc  =30.0 ,
>               occupations='smearing',
>                  smearing='mv',
>                   degauss=0.01,
> lda_plus_u = .TRUE.
> lda_plus_u_kind=1
> Hubbard_U(3)= 6
> Hubbard_J(1,3)=1
>
>  /
>  &ELECTRONS
>                  mixing_mode  = 'local-TF' ,
>                  mixing_beta  = 0.7,
>              diagonalization  = 'david' ,
>                      conv_thr = 1.0e-6,
>   /
>  &IONS
>  /
> ATOMIC_SPECIES
>     Li  6.941     Li.pbe-n-van.UPF
>     O   15.999    O.pbe-rrkjus.UPF
>     Mn  54.938    Mn.pbe-sp-van.UPF
>     Si  28.085    Si.pbe-rrkj.UPF
> ATOMIC_POSITIONS angstrom
> Li   1.59321   1.76467   4.84987
>  O   1.35450   3.71566   4.40074
> Mn   3.15925   4.43040   4.87057
>  O   3.15925   0.82430   4.07092
> Si  -0.00000   4.52261   4.90236
>  O  -0.00000   0.70752   4.35596
> Li   1.56604   3.62183   2.36217
> Li   4.75246   3.62183   2.36217
> Li   4.72529   1.76467   4.84987
>  O   1.80475   1.67084   1.91304
>  O   4.51375   1.67084   1.91304
>  O   4.96400   3.71566   4.40074
> Mn  -0.00000   0.95610   2.38287
>  O  -0.00000   4.56220   1.58322
> Si   3.15925   0.86389   2.41466
>  O   3.15925   4.67898   1.86826
> K_POINTS automatic
>  5 5 5  0 0 0
>
>
> --
> *Best regards,*
> *Rajkamal.A.*
> *Research Scholar,(SRM UNIV).*
>
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