[CP2K-user] [CP2K:21185] Parallel efficiency and post-processing of localization

[Chiahsin Chu]

Dear cp2k developers and users,

I have two questions about the Wannier calculation in cp2k. 
1. *Parallel efficiency of the algorithm.* 
I found that the efficiency of Wannier calculation is almost independent of 
the core number used for calculation. I wonder if this calculation is 
implemented in parallel and what is the expected parallel efficiency. The 
relevant section (using Jacobi algorithm for robustness):
&LOCALIZE
METHOD JACOBI
&PRINT
&WANNIER_CENTERS
FILENAME =wannier.xyz
&END WANNIER_CENTERS
&END PRINT
&END LOCALIZE
2. *Localization based on wfn or other output of cp2k SCF calculation.* 
If the parallel efficiency of the localisation algorithm is expected to be 
low, I prefer to use fewer cores to perform the localisation after SCF 
calculation. In other words, I would like to perform localisation only for 
a SCF-converged calculation. Is there any way to achieve this?

Thanks in advance,
Jiaxin

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