Hi,
I have a C70 graphite unit cell. I have the lattice constant for the unit cell and the translation vectors. Can I use the translation vectors for the lattice vectors in the POSCAR file?
Thanks!
Translation vectors
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acharyachethan
Translation vectors
Last edited by acharyachethan on Tue Feb 14, 2006 2:19 am, edited 1 time in total.
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admin
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Translation vectors
no, the POSCAR file has to contain the
1) Bravais matrix of your unit cell
2) the atoms' positions
(please have a look at http://cms.mpi.univie.ac.at/vasp/vasp/node63.html
on how to generate a POSCAR file).
Of course you can use the translation vectors to write a small script to generate a POSCAR file for you.
1) Bravais matrix of your unit cell
2) the atoms' positions
(please have a look at http://cms.mpi.univie.ac.at/vasp/vasp/node63.html
on how to generate a POSCAR file).
Of course you can use the translation vectors to write a small script to generate a POSCAR file for you.
Last edited by admin on Tue Feb 14, 2006 1:30 pm, edited 1 time in total.