Respected Professor P. Blaha WIEN2K users:
I am new to WIEN2K can run the bandstructure calculations for 3d case,
but i am interested in bandstructure calculation of nanowires i.e. 1d case.
I have tried various options to create of single atom.
option 1:
for Au nanowire
a=b=c=4.08 angstrom
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,
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