dear VASP users,
I am a new user of VASP. I want to know how would be the lattice vector for BCC Strusture? In the POSCAR file how it looks like? For the FCC structure, from the example given in vasp manual , it is like:
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
But what it will be if its a BCC structure?
Another question it that How can I calculate the vacancy formation energy using vasp?
Any kinds of help is greatly appreciated.
Thanks in advance
utpal
bcc structure
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utpalsarkar
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bcc structure
Last edited by utpalsarkar on Fri Nov 07, 2008 3:17 pm, edited 1 time in total.
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admin
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bcc structure
for a bcc lattice, the primitive cell is spanned by the vectors
0.5 0.5 0.5
0.5 0.5 -0.5
-0.5 0.5 0.5
alternatively, you can give the simple cubic cell with a basis:
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
atomic positions:
0.0 0.0 0.0
0.5 0.5 0.5
0.5 0.5 0.5
0.5 0.5 -0.5
-0.5 0.5 0.5
alternatively, you can give the simple cubic cell with a basis:
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
atomic positions:
0.0 0.0 0.0
0.5 0.5 0.5
Last edited by admin on Mon Mar 02, 2009 10:16 am, edited 1 time in total.