k-point in CP2K 3.0 for GGA functional
Xun Wang
wangxu... at gmail.com
Thu Jul 14 16:14:16 UTC 2016
Hello everyone,
I was trying to use multiple k-points sampling in an energy calculation,
using BLYP functional, since I found on this page
<https://www.cp2k.org/faq:kpoints> that this should be workable with
CP2K/3.0.
However, in the output I got the message that
WFN based interpolation method not possible for kpoints.
Does anyone have experience with it as well and have a simple example of
doing single energy calculation withLDA/GGA XC functional with multiple
k-points ?
Thank you very much!
Best,
Xun
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