Kpoint and the energies of the bands at the k-points

Andres Ortega oandr... at gmail.com
Wed Jun 20 09:51:47 UTC 2018


Dear CP2K users, 

I am trying to make a convergence test of the Kpoint of my system. 
I was wondering if you could help with some doubts.

1) If I need the energies of the bands at the kpoint to evaluate the 
convergence I should use the band structure  kpoints from the PRINT section?
2)Regarding this warning *** WARNING in cryssym.F:163 :: Symmetry library 
SPGLIB not available *** is it important since I put symetry .false. for my 
calculations?
3) And last one, with this calculations I have a sys-RESTART.kp file, How 
is the right way to use it?

Thank you , 

Andres O.
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