[EXTERNAL] Re: a question about lattice custom

Dear Nazanin,

Please always reply to the list, thanks.

Your lattice is correct alright, but the basis is wrong. The hard way to figure out the correct basis is to do a little work with paper and pencil, but the easy way is to use lammps. Use lattice hcp 2.95 with 1x1x1 unit cell then dump your snapshot, you will get real coordinates of the four basis atoms in an ideal hcp structure in the dump file. Then convert these real coordinates to fractional in an non-ideal hcp by dividing to the a1, a2 and a3 of your Ti.