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elastic constant of chalcopyrite-


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  • From: kamel kassa <kassalidz@yahoo.fr>
  • To: forum@abinit.org
  • Subject: elastic constant of chalcopyrite-
  • Date: Sat, 12 May 2007 10:37:50 +0200 (CEST)
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Dears Abinit users,
I have a problem. I want to calculate the elastic
constant of chalcopyrite, but the programm stopped.
this is the attached file og the input and log files.
thanks
kamel




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Attachment: albn0500.in
Description: 1974279186-albn0500.in

ymkchk : found identity, with number 1
symkchk : ERROR -
k-point set must have full space-group symmetry
there is no match for kpt 1 transformed by symmetry 2
Action : change kptopt to 2 or 3 and/or change or use shiftk
shiftk = 0 0 0 is always a safe choice.

leave_new : decision taken to exit ...


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