Hello
I'm trying to set up a POSCAR for Ru bulk which has the following
a=b=2.7058 and c=4.2819. For angles, alpha=beta=90, gamma=120. Space group no 194
I have fractional coordinates for this system but I do not know how to set up the lattice vectors when the angles are different.
Can anyone help?
Thank you,
Kugan
Cell Hexagonal
Moderators: Global Moderator, Moderator
-
kugan75
- Newbie
- Posts: 3
- Joined: Sat Feb 04, 2012 9:25 pm
Cell Hexagonal
Last edited by kugan75 on Sun Feb 26, 2012 4:40 pm, edited 1 time in total.
-
Vahid Askarpour
- Newbie
- Posts: 29
- Joined: Sat Sep 27, 2008 5:35 pm
- Location: Halifax, Canada
Cell Hexagonal
Hi Kugan,
Try the following three vectors:
a*cos30 -a*cos60 0
0 a 0
0 0 c
Sometimes vasp complains and you have to switch the vectors.
Vahid
Try the following three vectors:
a*cos30 -a*cos60 0
0 a 0
0 0 c
Sometimes vasp complains and you have to switch the vectors.
Vahid
Last edited by Vahid Askarpour on Sun Feb 26, 2012 11:41 pm, edited 1 time in total.