[Pw_forum] absorption

Stefano de Gironcoli degironc at sissa.it
Tue May 1 19:55:36 CEST 2012

If the cell is large enough that the nanotube can be considered isolated 
then the result should not depend on the chosen Bravais lattice.
An hexagonal BL may optimize better the minimum distance between images.


On 05/01/2012 06:35 PM, bf azi wrote:
> Dear all
> Which Bravais-lattice better for absorption hydrogen on BNNT
> "Hexagonal and Trigonal P" or "Tetragonal P (st)" ?
> thanks a lot
> Bani Adam
> Faculty of Science
> Egypt
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