structure file for this nanowires.Your help and
support in this regard will accelerate my initial work of ph.d thesis.
Jyoti Thakur
-- next part --
An HTML attachment was scrubbed...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121210/7811c788
You are starting from a FCC cell !!
You have to create a P cell, with a small c-lattice parameter
(corresponding to the desired Au-Au distance) and large a,b parameters.
And: Before running the calculations, look at your structure in xcrysden.
PS: Make sure, before running the bandstructure,
...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121210/bdfd43d4/attachment.htm
-- next part --
SnS2
H LATTICE,NONEQUIV.ATOMS: 2164_P-3m1
3 matches
Mail list logo