[xcrysden] Bismuth Titanate Structure
dev sharma
decboy9 at gmail.com
Fri Jul 17 09:37:32 CEST 2009
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/xcrysden/attachments/20090717/bea84b8c/attachment.htm
More information about the XCrySDen
mailing list