[Pw_forum] Problem In Creating Proper Structure in Xcrysden

[Neel Singh]

I am new to PWscf and working on bismuth titanate. I have made the following input file and visualized the structure in xcrysden. But it is not the same as given in M.-Q. Cai et al  Chemical Physics Letters 399 (2004) 89-93 though I have used the same coordinates as that given in the above paper. Please help or give some suggestions.
Neel

 &control
    calculation='scf',
    restart_mode='from_scratch',
    prefix='bit'
    pseudo_dir = '/home/physics/pseudo/',
    outdir='/home/physics/work/bit/temp'
 /
 &system
    ibrav = 7, celldm(1) =7.733,celldm(3)=8.611,  nat=  9, ntyp= 3,
    ecutwfc = 20.0,ecutrho=100,
    occupations='smearing', smearing    = "methfessel-paxton",degauss=0.05,
  
 /
 &electrons
    mixing_beta = 0.50
    conv_thr =  1.0e-6
/
 &ions
 /

ATOMIC_SPECIES
  Bi     208.327  Bi.pbe-d-mt.UPF
  Ti    47.867    Ti.pbe-sp-van_ak.UPF
  O     15.9994   O.pbe-van_ak.UPF
ATOMIC_POSITIONS {crystal}
  Bi    0.500    0.500    0.06752
  Bi    0.500    0.500    0.21147
  Ti    0.500    0.500    0.500
  Ti    0.500    0.500    0.37074
  O     0.500    0.000    0.000
  O     0.500    0.000    0.250
  O     0.500    0.500    0.4411
  O     0.500    0.500    0.31830
  O     0.500    0.000   0.11768
K_POINTS {automatic}
2 2 1 0 0 0



      Looking for local information? Find it on Yahoo! Local http://in.local.yahoo.com/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090714/56629382/attachment.html>