[xcrysden] Anatase primitive cell: XCrySDen Vol 95, Issue 4

[Muthu V]

​Hi
the problem is in converting the atomic coordinated from angstrom into
crystal. to do that you have to use primitive lattice vector instead of
unit lattice as explained below ​
​given atomic coordinate is

Ti      0.0000000000     0.0000000000     0.0000000000
Ti      0.0000000000     1.8880000000     2.3715000000
O      0.0000000000     0.0000000000    -1.9830976300
O       0.0000000000     0.0000000000     1.9830976300
O       0.0000000000     1.8880000000     0.3877966450
O       0.0000000000     1.8880000000     4.3552033550
divide above matrix with  (primitive lattice)
   1.8880  -1.8880   4.7430
   1.8880   1.8880   4.7430
  -1.8880  -1.8880   4.7430​

u will get this ​

​Ti   0.00000   0.00000  -0.00000
Ti  -0.50000   0.75000   0.25000
O   0.00000  -0.20906  -0.20906
O   0.00000   0.20906   0.20906
O  -0.50000   0.54088   0.04088
O  -0.50000   0.95912   0.45912​

this will give u correct visualization with ibrave=7 and nat=6


*---------------------------------------------*




*​Muthu VSri Paramakalyani
College​---------------------------------------------*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/xcrysden/attachments/20160119/11480e17/attachment.htm