Dear VASP members,
I am trying to simulate rutile crystal. The box size for the crystal has set as given below:
O Ti
1.000000000000
16.66900000000 0.00000000000 0.000000000000
0.000000000000 10.50300000000 0.000000000000
0.000000000000 0.000000000000 10.52300000000
48 24
Cartesian
0.189999997616 1.621000051498 -3.956000089645
-0.256999999285 -1.625000000000 1.985999941826
.
.
.
The output I get in OUTCAR shows molecule broken in four small cubes separated with gap even at zeroth trajectory. It seems to me that the BOX settings are not correct but it could be some other problem. I centered the crystal's coordinates and larger box sizes but result were same.
Any help to solve this problem would be of great help for me.
Regards,
Saurabh
How to set box in POSCAR
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imsam100
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How to set box in POSCAR
Last edited by imsam100 on Fri Mar 27, 2009 11:18 am, edited 1 time in total.
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admin
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How to set box in POSCAR
maybe it would be better to use internal coordinates of the positions (which are
0.195 0.805 0.500 O
0.805 0.195 0.500 O
0.305 0.305 0.000 O
0.695 0.695 0.000 O
0.000 0.000 0.000 Ti
0.500 0.500 0.500 Ti
of the cell a 0 0
0 a 0
0 0 c/a
for the Ti2O4 cell and then simply multiply the cell box dimension and re-scale the internal coordinates?
0.195 0.805 0.500 O
0.805 0.195 0.500 O
0.305 0.305 0.000 O
0.695 0.695 0.000 O
0.000 0.000 0.000 Ti
0.500 0.500 0.500 Ti
of the cell a 0 0
0 a 0
0 0 c/a
for the Ti2O4 cell and then simply multiply the cell box dimension and re-scale the internal coordinates?
Last edited by admin on Tue Mar 31, 2009 2:19 pm, edited 1 time in total.