[CP2K-user] [CP2K:20900] Single point energy cal._mBEEF-vdW functionals
Sujon Mitro
sujonmitrophysics at gmail.com
Wed Nov 20 12:52:23 UTC 2024
Hello everyone,
I'm working on setting up a single point energy calculation using the
mBEEF-vdW functionals. In the CP2K manual, I found the input setting
"&XC_FUNCTIONAL MBEEFVDW", but I believe I also need to specify the
mBEEF-vdW potentials from the potential file and include them under the
"&KIND POTENTIAL" section.
However, I'm unable to find the mBEEF-vdW potentials to use.
Could anyone provide guidance on this?
*N.B.:* *I successfully completed the calculation with the BEEF-vdW
functional, and the input I used for this functional is: *
&XC
&XC_FUNCTIONAL BEEFVDW
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL NON_LOCAL
&NON_LOCAL
TYPE LMKLL
VERBOSE_OUTPUT
KERNEL_FILE_NAME vdW_kernel_table.dat
CUTOFF 600
&END NON_LOCAL
&END vdW_POTENTIAL
&END XC
Thank you!
Sujon
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