Kamaram,
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 *
* Via Elce di Sotto 8 06123 Perugia Italia *
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* E-mail: giac_at_thch.unipg.it *
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"Oltre le illusioni di Timbuctu'
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Questa strada zitta che vola via come una farfalla,
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(Paolo Conte, "Hemingway")
2
Untitled
Co 0.72373 1.25364 1.01715
Co 1.4474 3.76065e-005 3.05145
Cell Vectors
2.17121 -1.25355 0
0 2.5071 0
0 0 4.0686
OR
Cell
2.5071 2.5071 4.0686 90 90 120
54
Untitled
Co 0.72373 1.25364 1.01715
Co 1.4474 3.76065e-005 3.05145
Co 2.89494 8.77485e-005 1.01715
Co 3.61861 -1.25351 3.05145
Co 5.06615 -1.25346 1.01715
Co 5.78982 -2.50706 3.05145
Co 0.72373 3.76074 1.01715
Co 1.4474 2.50714 3.05145
Co 2.89494 2.50719 1.01715
Co 3.61861 1.25359 3.05145
Co 5.06615 1.25364 1.01715
Co 5.78982 3.76065e-005 3.05145
Co 0.72373 6.26784 1.01715
Co 1.4474 5.01424 3.05145
Co 2.89494 5.01429 1.01715
Co 3.61861 3.76069 3.05145
Co 5.06615 3.76074 1.01715
Co 5.78982 2.50714 3.05145
Co 0.72373 1.25364 5.08575
Co 1.4474 3.76065e-005 7.12005
Co 2.89494 8.77485e-005 5.08575
Co 3.61861 -1.25351 7.12005
Co 5.06615 -1.25346 5.08575
Co 5.78982 -2.50706 7.12005
Co 0.72373 3.76074 5.08575
Co 1.4474 2.50714 7.12005
Co 2.89494 2.50719 5.08575
Co 3.61861 1.25359 7.12005
Co 5.06615 1.25364 5.08575
Co 5.78982 3.76065e-005 7.12005
Co 0.72373 6.26784 5.08575
Co 1.4474 5.01424 7.12005
Co 2.89494 5.01429 5.08575
Co 3.61861 3.76069 7.12005
Co 5.06615 3.76074 5.08575
Co 5.78982 2.50714 7.12005
Co 0.72373 1.25364 9.15435
Co 1.4474 3.76065e-005 11.1887
Co 2.89494 8.77485e-005 9.15435
Co 3.61861 -1.25351 11.1887
Co 5.06615 -1.25346 9.15435
Co 5.78982 -2.50706 11.1887
Co 0.72373 3.76074 9.15435
Co 1.4474 2.50714 11.1887
Co 2.89494 2.50719 9.15435
Co 3.61861 1.25359 11.1887
Co 5.06615 1.25364 9.15435
Co 5.78982 3.76065e-005 11.1887
Co 0.72373 6.26784 9.15435
Co 1.4474 5.01424 11.1887
Co 2.89494 5.01429 9.15435
Co 3.61861 3.76069 11.1887
Co 5.06615 3.76074 9.15435
Co 5.78982 2.50714 11.1887
Cell Vectors
6.51364 -3.76065 0
0 7.5213 0
0 0 12.2058
OR
Cell
7.5213 7.5213 12.206 90 90 120
