[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?
Chemistry PhD student
University of Oregon
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