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
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?
Last edited by aniket on Fri Jun 22, 2007 8:15 am, edited 1 time in total.
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rudra-b
How I mention different atomic species in INCAR and POSCAR?
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
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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admin
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How I mention different atomic species in INCAR and POSCAR?
please read the manual before you start using vasp....
http://cms.mpi.univie.ac.at/CMSPage/main
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.