[Pw_forum] "two consecutive same k, exiting"

Henry J Seeley hseeley at uoregon.edu
Sat Jan 16 00:26:35 CET 2016


I'm sorry to send out so many messages the past couple days, but I keep 
running into problems!
For my scf calculation I used the "crystal_b" k-vectors:

  0.5 -0.5  0.0   50 ! K
  0.0  0.0  0.0   0  ! G
  0.0  0.0  0.0   50 ! G
  0.0  0.5  0.0   0  ! M
  0.0  0.0  0.0   25 ! G
  0.0  0.0  0.5   0  ! L

I didn't realize this was an issue at the time, but obviously using this 
k-point selection will give me identical k-points that appear 
consecutively (two consecutive gamma points). Now when I run bands.x I 
get the message "two consecutive same k, exiting". My calculation 
appears to finish correctly, so what consequences does this have?

Also, I am trying to use the option lsym = .true., but whenever I add 
this flag to bands.x the calculation takes a very long time (I've waited 
for more than an hour running on 12 processors). Without this flag the 
calculation takes minutes. Is this expected?

Thank you,
Hank Seeley
Chemistry PhD student
University of Oregon

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