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Band structure of Cu


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  • From: giuseppe.angilella@ct.infn.it
  • To: forum@abinit.org
  • Subject: Band structure of Cu
  • Date: Mon, 22 Sep 2003 17:38:02 +0200

Hi,

I am a newbye to abinit. Following the tutorials, I tried to write a .in file
for some test calculation, say, reproducing the band structure of Cu. By
trial and error, I managed to obtain the lowest band which resembles very
closely the figure in Ashcroft-Mermin's textbook, but had no such luck with
the higher bands, nor with the Fermi level.

I basically merged and modified the .in files for the tutorial related to Si
(a semiconductor) and that for Al (a metal).

Has anybody written a .in for the calculation of the band stucture in Cu I
could learn from?

Thank you all in advance.

Giuseppe.



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