Dear Bramha, infortunately this kin of behavior could happen, in particular if the elctronic groundstate could have two solutions. You can try wdeducing to 0.1 mixing_beta and choosing mixing_mode="local-TF".
I hope it helps bests Layla 2012/4/15 bramha pandey <pandey.bramha at gmail.com> > Dear all PW users, > I m facing convergence problem with my LiInTe2 system. I have reduced the > scf threshold, mixing from 0.7 to 0.8, ecut from 110Ry to 150Ry > But i could not find my convergence after 100 iterations it was stop with > message, convergence not achieved as my system it should not take much > iteration might be i am wrong. Also i was using Gamma point for fast > convergence with CG diagonalization mehod > Please look my input file.... > &control > calculation = 'scf' > restart_mode='from_scratch', > pseudo_dir = ' ', > outdir=' ' > prefix = 'lit' , > tprnfor = .true. , > / > &SYSTEM > ibrav = 4, > celldm(1) = 12.13, > celldm(3) = 2.0, > nat = 4, > ntyp = 3, > ecutwfc = 150, > ecutrho = 550 , > / > &ELECTRONS > conv_thr = 1.0d-9 , > mixing_beta = 0.8 , > mixing_ndim = 16, > diagonalization = 'cg', > / > &IONS > ion_dynamics = 'bfgs' , > > / > &CELL > cell_dynamics = 'bfgs' , > press = 0 , > wmass = 40 , > cell_factor = 2.0D0, > / > ATOMIC_SPECIES > Li 6.94100 Li.pz-n-vbc.UPF > In 114.82000 In.pz-bhs.UPF > Te 127.60000 Te.pz-bhs.UPF > > ATOMIC_POSITIONS crystal > Li 0.000000000 0.000000000 0.000000000 > In 0.50000000 0.50000000 0.50000000 > Te 0.500000000 0.000000000 0.75 > Te 1.0000000 0.50000000 0.25 > K_POINTS gamma > > Any valuable comment will be highly appreciated. > > -- > Thanks and Regards > Bramha Prasad Pandey > GLA University, Mathura. > INDIA. > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120415/f66ecc49/attachment.htm
