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ngkpt - convergence ?


Chronological Thread 
  • From: yshtogun@cas.usf.edu
  • To: forum@abinit.org
  • Subject: ngkpt - convergence ?
  • Date: Mon, 26 Jun 2006 00:38:35 +0200

(Dobrogo Dnya!)
Dear Abinit Users?
I tried to investigate convergence according to different k-points mesh.
I used next k-points mesh:
(2 k-points) - 1 1 4
(3 k-points) - 1 1 6
(4 k-points) - 1 1 8
(5 k-points) - 1 1 10
(6 k-points) - 1 1 12
(8 k-points) - 1 1 16
thre are my result:
k Etot (Ha) Etot (eV)
2 -144.780880485148 -3939.68820712992
3 -144.788626129349 -3939.89897683245
4 -144.780626293347 -3939.68129021906
5 -144.784690801234 -3939.79189110600
6 -144.784609401319 -3939.78967610162
8 -144.784449706748 -3939.78533059123

I got strange behavior for 2, 3, 4 k- points. It just jumps up and down.
Why does it jump? I only changed ngkpt in input files.

Thank you in advance!
Yaroslav!



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