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I am trying to make Hartree potential of bcc Tungsten(001). My software is VASP. 5-layer should have 5 bound states. But I don't have them I heard it is a layer-layer spacing issue. I built slab of bcc structre :

POSCAR

a1 = a(1 0 0)
a2 = a(0 1 0)
a3 = a(0 0 50)

and with direct,

0    0    0.02
0.5  0.5  0.01
0    0    0
0.5  0.5 -0.01
0    0   -0.02

My result

the z space should be 1/(2*50) = 0.01?

It seems z-direction spacing has a problem.

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  • $\begingroup$ +1 and welcome to the site! We hope to see more of you! I see that you recently joined Math.SE, and I wonder how you found MM.SE? $\endgroup$ Commented Jul 2, 2022 at 18:09

1 Answer 1

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You might be overlapping the W atoms on the unit cell. Try taking a bulk unit cell of W, creating a slab along the (001) direction with the desired thickness using the VESTA software according to the instructions in this tutorial. VESTA is capable of exporting for you the POSCAR, which you can then use in VASP, and you will get the correct Coulomb potential.

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