[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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