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 <[email protected]> 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).* > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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