Hello! I would like to calculate Co3O4 oxide and input in POSCAR file the following
Spinel Co3O4
8.084
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
6 8
direct
-0.125 -0.125 -0.125
0.125 0.125 0.125
0.50 0.50 0.50
0.50 0.25 0.25
0.25 0.50 0.25
0.25 0.25 0.50
1.00 1.00 1.00
1.00 -0.75 -0.75
-0.75 1.00 -0.75
-0.75 -0.75 1.00
-1.00 -1.00 -1.00
-0.75 -0.75 -1.00
but my calculations was not executed, I thing it was of POSCAR file. what I did wrong?
Thank you veru much in advance.
POSCAR file for truncated octahedron
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AB
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POSCAR file for truncated octahedron
Last edited by AB on Wed Oct 27, 2010 8:39 am, edited 1 time in total.
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forsdan
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POSCAR file for truncated octahedron
On the 6th line you supply 6+8 = 14 ions, but you only give coordinates for 12. Also, ion number 10 and 12 have the same coordinates, as well as number 7 and 11, since you are using direct coordinates.
/Dan
<span class='smallblacktext'>[ Edited Wed Oct 27 2010, 11:06AM ]</span>
/Dan
<span class='smallblacktext'>[ Edited Wed Oct 27 2010, 11:06AM ]</span>
Last edited by forsdan on Wed Oct 27, 2010 9:01 am, edited 1 time in total.
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AB
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POSCAR file for truncated octahedron
Thank you so much for help
Last edited by AB on Wed Oct 27, 2010 1:19 pm, edited 1 time in total.