[QE-users] Dip in total energy during kpoint convergence testing

marekgocnik marekgocnik at azet.sk
Mon Mar 27 10:34:26 CEST 2023


Hello everyone,  
  
I would like to ask about an energy dip that occurs while finding the
k-point convergence of TiB2 structure. The output energies are listed
below.  
  
k- points, total energy  
5   -206.8480  
7   -206.8499  
9   -206.8494  
11 -206.8494  
13 -206.8495  
15 -206.8496  
  
As you can see, there is a dip at k=7, although this energy difference
occurs in the 4. decimal place, still looks kind of odd. Have you got
any experience with this phenomenon?  
  
Have a nice day


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