How I mention different atomic species in INCAR and POSCAR?

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aniket

How I mention different atomic species in INCAR and POSCAR?

#1 Post by aniket » Fri Jun 22, 2007 8:15 am

Hi all,
I am new user of Vasp. I am having one crystal structure that consists of 3 different species of atoms. So how can I mention these 3 atoms in INCAR and POSCAR file?
Please tell me is their any example file is available or not.
Waiting for reply.
aniket
Last edited by aniket on Fri Jun 22, 2007 8:15 am, edited 1 time in total.

rudra-b

How I mention different atomic species in INCAR and POSCAR?

#2 Post by rudra-b » Fri Jun 22, 2007 11:02 am

u cant mention atomic species in INCAR. In POSCAR set the number of atoms of different atom; and set the POTCAR accordingly.
hope this will help
Last edited by rudra-b on Fri Jun 22, 2007 11:02 am, edited 1 time in total.

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How I mention different atomic species in INCAR and POSCAR?

#3 Post by admin » Fri Jun 22, 2007 12:10 pm

please read the manual before you start using vasp....
http://cms.mpi.univie.ac.at/CMSPage/main
Last edited by admin on Fri Jun 22, 2007 12:10 pm, edited 1 time in total.

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