On Fri, 7 Dec 2007 12:43:19 +0100
Giacomo Giorgi <[EMAIL PROTECTED]> wrote:
Kamaram,
Thank you.
I am not an expert of matallic structures. Anyway, check if the
two structures can be good for you (the first is the unit cell, the second
is a 3x3x3 cell of Co hcp).
For bands calculations check the Bilbao crystallographic Server. In
particular for Co hcp (space group 194, P63/mmc) check this link, you will
find all the info you need
www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list
I hope this helps,
Giacomo
On Thu, 6 Dec 2007, Kamaram Munira wrote:
I am trying to calculate the bulk band structure for hcp cobalt and is
stuck.
Can someone please share an example of a fdf file that does bulk hcp
structure calculation.
Thanks
-Kamaram.
-----------------------
Kamaram Munira
Graduate Research Assistant
University of Virginia
Charlottesville, VA-22903.
--
* * * * * * * * * * * * * * * * * * * * * * * * *
* Giacomo Giorgi *
* Ph.D. *
* Dipartimento di Chimica e Istituto di *
* Scienze e Tecnologie Molecolari ISTM-CNR *
* Universita' degli Studi di Perugia *
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Questa strada zitta che vola via come una farfalla,
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(Paolo Conte, "Hemingway")
-----------------------
Kamaram Munira
Graduate Research Assistant
University of Virginia
Charlottesville, VA-22903.
