[CP2K-user] [CP2K:18597] Does SCCS affect the gamma point in k points?

ghifi37 ghifi37 at gmail.com
Sat Apr 1 07:12:32 UTC 2023


Hello developers,

As Krack said in https://groups.google.com/g/cp2k/c/wdXMSuMfNpY?, SCCS is 
not implemented for k points.
But when I run CP2K(2022.1) with k-points and SCCS, the SCCS segment 
appears (but there is no SCCS information in SCF) and the final energy 
differs from the result without SCCS:

  SCCS| Hartree energy of solute and solvent [Hartree]       
2886.01874297079667
  SCCS| Polarisation energy                  [Hartree]         
-0.00194483815564
  SCCS|                                      [kcal/mol]                   
-1.220
  
I don't know whether the result is correct. I do not focus on the energy 
result but want to use the KS and S matrices of the gamma point for 
analysis.
May I use the matrices of gamma point with the SCCS effect as I wish?

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