[Pw_forum] Bismuth Titanate Structure

[dev sharma]

Hi all,

I am new to PWscf and XCrysden. My Input file for Bismuth Titanate is below.
The output structure in XCRYSden window is seemed to be right but it is
giving mssg ......... typed below. Please help or give suggestion.

Number of Atoms:  133
Number of Frames: 12
WARNING: Atom 1 and atom 12 are very close !!!
         Atom 12 deleted !!!
WARNING: Atom 2 and atom 122 are very close !!!
         Atom 122 deleted !!!
WARNING: Atom 3 and atom 14 are very close !!!
         Atom 14 deleted !!!
WARNING: Atom 4 and atom 123 are very close !!!
         Atom 123 deleted !!!
WARNING: Atom 5 and atom 16 are very close !!!
         Atom 16 deleted !!!
WARNING: Atom 6 and atom 124 are very close !!!
         Atom 124 deleted !!!......
.........................................................
......

 and because of this PWScf  SCF run stops and gives the mssg wrong atomic
co-ordinates.


 &control
    calculation='scf',
    restart_mode='from_scratch',
    prefix='bit'
    pseudo_dir = '/home/physics/pseudo/',
    outdir='/home/physics/work/bit/temp'
 /
 &system
    ibrav = 7, a=3.86334, b= 3.86334, c=33.2942
, nat =38, ntyp= 3,
    ecutwfc = 60.0,ecutrho=200,
   occupations='smearing', smearing    = "methfessel-paxton", degauss=0.01,

 /
 &electrons
    mixing_beta = 0.50
    conv_thr =  1.0e-6
/
 &ions
 /

ATOMIC_SPECIES
  Bi     208.980     Bi.pbe-d-mt.UPF
  Ti      47.867       Ti.pbe-sp-van_ak.UPF
  O     15.9994      O.pbe-van_ak.UPF
ATOMIC_POSITIONS {bohr}
Bi             3.65032726386637    3.65032726386637    4.24815040995715
Bi             3.65032726386637    3.65032726386637   13.30504053709336
Ti             3.65032726386637    3.65032726386637   23.32581852937194
O             3.65032726386637    3.65032726386637   27.75265329698888
O             3.65032726386637    3.65032726386637   19.74332980289407
Bi             0.00000000000000    0.00000000000000   35.70661018533794
Bi             0.00000000000000    0.00000000000000   44.76350031247415
Ti             0.00000000000000    0.00000000000000   54.78427830475272
O             0.00000000000000    0.00000000000000   -3.70580647839191
O             0.00000000000000    0.00000000000000   51.20178957827486
Bi             3.65032726386637    3.65032726386637      58.66876914080443
Bi             3.65032726386637    3.65032726386637      49.61187901366822
Ti              3.65032726386637    3.65032726386637     39.59110102138964
O             3.65032726386637    3.65032726386637      35.16426625377269
O             3.65032726386637    3.65032726386637      43.17358974786750
Bi             0.00000000000000    0.00000000000000   27.21030936542364
Bi             0.00000000000000    0.00000000000000   18.15341923828743
Ti              0.00000000000000    0.00000000000000    8.13264124600885
O             0.00000000000000    0.00000000000000    3.70580647839191
O              0.00000000000000    0.00000000000000   11.71512997248671
Ti              3.65032726386637    3.65032726386637   31.45845977538078
Ti              0.00000000000000    0.00000000000000    0.00000000000000
O             3.65032726386637    0.00000000000000    0.00000000000000
O             0.00000000000000    3.65032726386637   31.45845977538078
O             0.00000000000000    3.65032726386637    0.00000000000000
O             3.65032726386637    0.00000000000000   31.45845977538078
O             3.65032726386637    0.00000000000000   15.72922988769039
O             0.00000000000000    3.65032726386637   15.72922988769039
O             3.65032726386637    0.00000000000000   47.18768966307118
O             0.00000000000000    3.65032726386637   47.18768966307118
O             3.65032726386637    0.00000000000000    7.40406298501923
O             0.00000000000000    3.65032726386637   38.86252276040002
O             0.00000000000000    3.65032726386637    7.40406298501923
O             3.65032726386637    0.00000000000000   38.86252276040002
O             3.65032726386637    0.00000000000000   55.51285656574235
O             0.00000000000000    3.65032726386637   24.05439679036155
O             0.00000000000000    3.65032726386637   55.51285656574235
O             3.65032726386637    0.00000000000000   24.05439679036155

K_POINTS {automatic}
  4 4 1 0 0 0
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