Hi all,<br><br>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.<br>
<br>Number of Atoms: 133<br>Number of Frames: 12<br>WARNING: Atom 1 and atom 12 are very close !!!<br> Atom 12 deleted !!!<br>WARNING: Atom 2 and atom 122 are very close !!!<br> Atom 122 deleted !!!<br>WARNING: Atom 3 and atom 14 are very close !!!<br>
Atom 14 deleted !!!<br>WARNING: Atom 4 and atom 123 are very close !!!<br> Atom 123 deleted !!!<br>WARNING: Atom 5 and atom 16 are very close !!!<br> Atom 16 deleted !!!<br>WARNING: Atom 6 and atom 124 are very close !!!<br>
Atom 124 deleted !!!......<br>.........................................................<br>......<br><br> and because of this PWScf SCF run stops and gives the mssg wrong atomic co-ordinates.<br><br><br> &control<br>
calculation='scf',<br> restart_mode='from_scratch',<br> prefix='bit'<br> pseudo_dir = '/home/physics/pseudo/',<br> outdir='/home/physics/work/bit/temp'<br> /<br> &system<br>
ibrav = 7, a=3.86334, b= 3.86334, c=33.2942<br>, nat =38, ntyp= 3,<br> ecutwfc = 60.0,ecutrho=200,<br> occupations='smearing', smearing = "methfessel-paxton", degauss=0.01,<br><br> /<br> &electrons<br>
mixing_beta = 0.50<br> conv_thr = 1.0e-6<br>/<br> &ions<br> /<br><br>ATOMIC_SPECIES<br> Bi 208.980 Bi.pbe-d-mt.UPF<br> Ti 47.867 Ti.pbe-sp-van_ak.UPF<br> O 15.9994 O.pbe-van_ak.UPF<br>
ATOMIC_POSITIONS {bohr}<br>Bi 3.65032726386637 3.65032726386637 4.24815040995715<br>Bi 3.65032726386637 3.65032726386637 13.30504053709336<br>Ti 3.65032726386637 3.65032726386637 23.32581852937194<br>
O 3.65032726386637 3.65032726386637 27.75265329698888<br>O 3.65032726386637 3.65032726386637 19.74332980289407<br>Bi 0.00000000000000 0.00000000000000 35.70661018533794<br>
Bi 0.00000000000000 0.00000000000000 44.76350031247415<br>Ti 0.00000000000000 0.00000000000000 54.78427830475272<br>O 0.00000000000000 0.00000000000000 -3.70580647839191<br>
O 0.00000000000000 0.00000000000000 51.20178957827486<br>Bi 3.65032726386637 3.65032726386637 58.66876914080443<br>Bi 3.65032726386637 3.65032726386637 49.61187901366822<br>
Ti 3.65032726386637 3.65032726386637 39.59110102138964<br>O 3.65032726386637 3.65032726386637 35.16426625377269<br>O 3.65032726386637 3.65032726386637 43.17358974786750<br>
Bi 0.00000000000000 0.00000000000000 27.21030936542364<br>Bi 0.00000000000000 0.00000000000000 18.15341923828743<br>Ti 0.00000000000000 0.00000000000000 8.13264124600885<br>
O 0.00000000000000 0.00000000000000 3.70580647839191<br>O 0.00000000000000 0.00000000000000 11.71512997248671<br>Ti 3.65032726386637 3.65032726386637 31.45845977538078<br>
Ti 0.00000000000000 0.00000000000000 0.00000000000000<br>O 3.65032726386637 0.00000000000000 0.00000000000000<br>O 0.00000000000000 3.65032726386637 31.45845977538078<br>
O 0.00000000000000 3.65032726386637 0.00000000000000<br>O 3.65032726386637 0.00000000000000 31.45845977538078<br>O 3.65032726386637 0.00000000000000 15.72922988769039<br>
O 0.00000000000000 3.65032726386637 15.72922988769039<br>O 3.65032726386637 0.00000000000000 47.18768966307118<br>O 0.00000000000000 3.65032726386637 47.18768966307118<br>
O 3.65032726386637 0.00000000000000 7.40406298501923<br>O 0.00000000000000 3.65032726386637 38.86252276040002<br>O 0.00000000000000 3.65032726386637 7.40406298501923<br>
O 3.65032726386637 0.00000000000000 38.86252276040002<br>O 3.65032726386637 0.00000000000000 55.51285656574235<br>O 0.00000000000000 3.65032726386637 24.05439679036155<br>
O 0.00000000000000 3.65032726386637 55.51285656574235<br>O 3.65032726386637 0.00000000000000 24.05439679036155<br><br>K_POINTS {automatic}<br> 4 4 1 0 0 0<br><br>