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Dear All,

I would like to select specific plane and specific direction on my POSCAR file. 

According to my acknowledge, I can do it as using "Selective Dynamics" tag on POSCAR file at 8th line, and then I can relax or keep each ion during the calculation. 

Let's say, my POSCAR file is given as,

Florite Structure ZrO2(Zirconia)
1.0
5.090 0.000 0.000
0.000 5.090 0.000
0.000 0.000 5.090
Zr O
4 8

Selective Dynamics

Direct
0.00 0.00 0.00 #Zr(1)
0.50 0.50 0.00 FREE #Zr(2)
0.50 0.00 0.50 FREE #Zr(3)
0.00 0.50 0.50 #Zr(4)
0.25 0.75 0.25 #O(1)
0.25 0.25 0.25 #O(2)
0.75 0.25 0.25 #O(3)
0.75 0.75 0.25 #O(4)
0.25 0.75 0.75 #O(5)
0.25 0.25 0.75 #O(6)
0.75 0.25 0.75 #O(7)
0.75 0.75 0.75 #O(8)

I have to use "F" or "T" tag after ion ion position. Could you explain how I can select (110) plane and [111] direction?

Hi BERNA AKGENC,

Selective Dynamics can help in fixing certain coordinate for each atom during relaxation as you indicated. For example:

0.0 0.0 0.0 F F T

will relax z-component of the position of this ion but fix x and y. Your question about direction and plane is unclear. Knowing [110] and (111) is related to basic crystallography and not VASP usage. However, a visualization software such as VESTA can help you in identifying these for the crystal structure of interest.


http://jp-minerals.org/vesta/en/gallery.html


Mostafa