Respected Sir,
My problem is that according to the second basis there is no correct atomic coordinates. I mean the basis 0 0 0 gives me the right one but the basis 0.5 0.2886 0 does not. My second issue is that why the following lattice command gives the collinear errors:
lattice custom 1.414 a1 1 0 0 and a2 -1/2 sqrt(3)/2 0 basis 0 0 0 basis 1/2 sqrt(3)/6 0. Form numerical point of view there is little difference.
Thanking you.
apurba
What atom coord is
basis 0.5 0.2886 0
giving you that you think is wrong?
If you are using
lattice custom 1.414 a1 1 0 0 and a2 -1/2 sqrt(3)/2 0 basis 0 0 0
basis 1/2 sqrt(3)/6 0
then you can't use a formula in the lattice command, like sqrt(3).
The code is probably
reading that as 0.
You can use the variable command to set a variable to sqrt(3), then
use the variable in the lattice command. See the variable doc
page for examples.
Steve