How is the nearest neighbor list calculated?

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guofengw · #1 Post by **guofengw** » Tue Apr 03, 2007 3:15 pm

I am learning to use VASP and doing a test for an orthorhombic crystal. I get some un-physical results and find that nearest-neighbor list in the "OUTCAR" is wrong. I recalculate the nearest-neighbor list using my own code and yield correct answers. Is there anything I should or should not do in the "INCAR" and "POSCAR" to eliminate the problem?

#2 Post by **admin** » Fri Apr 06, 2007 10:04 am

the distance between two atoms is calculated from the length of the vector connecting them.
Your POSCAR must be unreasonable. Please have a look in the online handbook how to set up a POSCAR file correctly.
Mind that
--) the units of length in vasp is Angstroem
--) the difference between direct and carthesian coordinates
--) vasp is based on periodic boundary conditions.

zaz · #3 Post by **zaz** » Fri Feb 24, 2012 10:16 am

I have the same problem with NN, as the guofengw question of 2007.
Thanks

Danny · #4 Post by **Danny** » Wed Feb 29, 2012 5:34 pm

have you compared the values with a third party (eg VESTA, note that you need direct coordinates for that program)