[CP2K-user] how to specify xc functional name in cp2k
Geng Sun
sungen... at gmail.com
Tue Apr 23 21:19:58 UTC 2019
Hello everyone,
I wonder how to specify the functional name in CP2K_INPUT
<https://manual.cp2k.org/trunk/CP2K_INPUT.html> / ATOM
<https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM.html> / METHOD
<https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD.html> / XC
<https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC.html> /
XC_FUNCTIONAL
<https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL.html>
/ LIBXC
<https://manual.cp2k.org/trunk/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/LIBXC.html>
I found that in all the examples under the regest test, the functional
names startswith an extra "XC_" compared with the functional name from the
libxc website. Is this required?
I removed the prefix "XC_" and the CP2K also runs, but I don't know which
is the right way to do it.
Thanks in advance.
Geng
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