Quick question. If I read in a nanotube centered along the z-axis with both positive and negative cartesian coordinate positions, when VASP first reads in the coordinates it has shifted everything into the first octant using the 3 lattice vectors. That means that instead of centering the nanotube in the unit cell, they are centered on the four corners in the xy-plane (in other words, it's cut the tube into fourths flipped them around and put them in the corners of the unti cell). Will this affect the calculations of the DOS and Band Structure, or should I have the whole nanotube intact, centered inside the unit cell, effectively shifting it by hand into the first octant?
Thanks
Reading in coordinates
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lyon0100
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Reading in coordinates
Last edited by lyon0100 on Mon Jan 11, 2010 9:36 pm, edited 1 time in total.
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alex
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Reading in coordinates
Solids are invariant wrt. moving the lattice. For nicer analysis I'd suggest you move it anyway.
alex
alex
Last edited by alex on Tue Jan 12, 2010 7:41 am, edited 1 time in total.