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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