[CP2K-user] [CP2K:18769] How to properly set dimer vectors in CP2K?

D Y dy201546008 at gmail.com
Fri May 5 05:41:49 UTC 2023


Dear CP2K developers and users,
  when i performed transition state search using dimer method, the outputed 
restart file contains six columns numbers in &DIMER VECTORS section. But in 
manual of CP2K, the &DIMER VECTORS seems only need to set three real 
numbers. So i have questions about what are these six columns represents 
for and how to set these dimer vectors properly in my input file? could you 
provide some suggestions for it?

Best,
DY

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