[Wien] Cu(111) slab

Chiung-Yuan Lin cylin at buphy.bu.edu
Fri Jan 30 15:19:51 CET 2004


Dear all,
  I am doing slab calculation for Cu (111) surface,
and want to obtain wavefunctions of its surface (state) band
(the one crossing the Fermi level). When trying to use lapw7,
I don't know how to determine the k-points and band index
corresponding to that particular surface band.
  Moreover, should the k-points in the case.in7 file be given as
(integer_a, integer_b , integer_c) like in the case.klist, or
there is another way to specify them?
 Also, same question for the Fermi-surface bulk states
of the above Cu (111) slab.

Thank you for your help
Chiung-Yuan

P.S. If answers contain energies in a certain output file, please kindly
specify where the energies are measured from (e.g. vacuum level, etc.).
I even have problems figuring this out.




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