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accurate acell and structure of hydrogen


Chronological Thread 
  • From: myid520@hotmail.com
  • To: forum@abinit.org
  • Subject: accurate acell and structure of hydrogen
  • Date: Mon, 24 Nov 2003 15:26:41 +0100

Dear ABINIT users:
I have been read the tutorial of abinit several times, but I have some
questions about tutorial 1 and 2. firstly, In tutorial 2,acell is given
through the convergence on the interatomic distance and atomisation energy.
But I think this acell is very rough.. I want to known how to get accurate
acell of hydrogen. Note, I find the “optcell” can’t be used to automaticly
optimize the acell of hydrogen . Secondly, although we known the structure of
hydrogen is hcp, it is treated as sc in tutorial 1 and 2 . I want to known
how to judge which structure it is, it is hcp, sc or some structure else. Do
you have any suggestion for these problems? Thanks in advance.
Zhenhua Zeng


  • accurate acell and structure of hydrogen, myid520, 11/24/2003

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