Hello, 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
