[Pw_forum] convergence not achived

[shruba at gmail.com]

Hi All,
          I am facing convergence problem, described in manual
''A typical sign of such behavior is that ,the self-consistency error goes
down, down, down, than all of a sudden up again, and so on'
  it is a perovskite system SrCoO3 which is (2 x 2 x2) unit . I am using
ultrasoft pseudopotential, I tried all the option described in manual, it
was working for  (1 x1 x1) unit before but for   2 x2x2 is is not converging
, Here is my sample input,


&CONTROL
  calculation = 'scf',
  restart_mode = 'from_scratch',
  tstress = .TRUE.,
  tprnfor = .TRUE.,
  prefix = '710d',
  pseudo_dir =
  outdir=

/

&SYSTEM
  ibrav = 1,
  celldm(1) = 14.2
  nat  =40,
  ntyp =3,
  ecutwfc = 45,
  ecutrho = 360,
  nspin=2,
  multiplicity=9,
  nbnd=364,
  occupations = 'smearing',
  smearing ='marzari-vanderbilt',
  degauss=0.04,

/
&ELECTRONS
  electron_maxstep =400,
  emass =1000.d0,
  emass_cutoff = 4.d0,
  orthogonalization = 'Gram-Schmidt',
  startingwfc ='atomic',
  n_inner = 8,
  tcg = .TRUE.,
  passop=0.3,
  maxiter = 250,
  conv_thr=1.d-6,
  mixing_mode='local-TF'
  mixing_beta=0.1
/

ATOMIC_SPECIES
.........................................
ATOMIC_POSITIONS
.................................

K_POINTS {automatic}
  2 2 2 1 1 1

  If anyone can give me hints to fix this problem, that will be great.

Thanks in advance

                                   Shruba Gangopadhyay


-- 
shruba gangopadhyay
graduate student
department of chemistry
university of central florida
orlando, FL-32826
'friendship doubles joys and reduces sorrows by half' (Francis Bacon).
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