Hi,
I know one can go online and get good lattice vectors when they want to build a crystal with POSCAR. But does anyone know any good website or handbook that has the right translation vectors (and atomic coordinates) or good algorithms to use to be able to make a slab in POSCAR for a surface calculation? I want to be able to do any miller index surface (even high miller index) of any crystal (really I have in mind using a high miller index surface for a step and I don't want to reinvent the wheel by coming up with an algorithm to build a general slab for x atomic layers with whatever surface of interest... is there a resource for coming up with the coordinates of such things or do you just have to figure out the algebra and write a small script that will spit out the atomic coordinates for POSCAR?
surface [slab] with step
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vasp_user
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surface [slab] with step
Last edited by vasp_user on Thu Dec 03, 2009 4:34 pm, edited 1 time in total.
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support_vasp
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Re: surface [slab] with step
Hi,
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