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

[Raj kamal]

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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