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relation between ABINIT k points and Monkhorst-Pack k points


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  • From: qxz@umich.edu
  • To: forum@abinit.org
  • Subject: relation between ABINIT k points and Monkhorst-Pack k points
  • Date: Tue, 5 Apr 2005 18:44:13 +0200

Dear experts:
I'm not so clear about the relationship between ABINIT k points and
Monkhorst-Pack k points. In the tutorial 3.2 about the Si calculation, ngkpt
is 4 4 4, the explaination said "this is a 4x4x4 FCC grid, based on the
primitive vectors of the reciprocal space. For a FCC real space lattice, like
the present one, it actually correponds to the so-called 8x8x8 Monkhorst-Pack
grid". My advicor use VASP, he said VASP does not has this problem. Would
you please explain this for me?
Thanks a lot
Qing


  • relation between ABINIT k points and Monkhorst-Pack k points, qxz, 04/05/2005

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