optimization of iron slab(110)
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optimization of iron slab(110)
i am optimizing iron slab(110) suface in vasp having 234 atoms.. i have doubt on kpoints.can you just help me
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Re: optimization of iron slab(110)
A good choice for the KPOINTS file depends on the used POSCAR, specifically the length of the lattice vectors a,b,c defined in the POSCAR.
If N1, N2, N3 are the number of k-points in the first, second and third direction in the first Brillouin cell, like for instance in this KPOINTS file
The I would set N1 and N2 and N3 such that N1 * a ~ N2 * b ~ N3 * c, where a, b, c is the length of the lattice vectors defined in the POSCAR.
If you have some tricky POSCAR it is helpful to visualize it in VESTA to find the lengths of the vectors.
For tight convergence you can multiply N1,N2,N3 with a common factor.
Here is an example of a POSCAR that is stretched
Since c is the largest vector set N3=1. Because a is 3 times smaller than c and b is in between a and b, I would use N1=3, N2=2.
If you use N3=2, then you should double N1 and N2 as well and use N1=6, N2=4 and so on.
If N1, N2, N3 are the number of k-points in the first, second and third direction in the first Brillouin cell, like for instance in this KPOINTS file
Code: Select all
Gamma-centered KPOINTS
0
Gamma
N1 N2 N3
If you have some tricky POSCAR it is helpful to visualize it in VESTA to find the lengths of the vectors.
For tight convergence you can multiply N1,N2,N3 with a common factor.
Here is an example of a POSCAR that is stretched
Code: Select all
Example cubic
1
4 0 0
0 6 0
0 0 12
If you use N3=2, then you should double N1 and N2 as well and use N1=6, N2=4 and so on.
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Re: optimization of iron slab(110)
here i am attaching the lattice vector
and i am taking KPOINTS
1 1 1
is it correct?
Code: Select all
30.1232986450 0.0000000000 0.0000000000
0.0000000000 30.1232986450 0.0000000000
0.0000000000 0.0000000000 30.1232986450
1 1 1
is it correct?
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- Administrator
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Re: optimization of iron slab(110)
The choice 111 seems reasonable.