how to get the correlation energy and exchange energy parts from DFT calculation?

Xun Wang wangxu... at gmail.com
Tue Apr 19 20:50:11 CEST 2016


Hello everyone,

I am trying to calculate the lattice energy, and I would like to decompose 
the total DFT energy into correlation and exchange parts. However, I could 
only get the total Eex+Ecorr in the output file.

If anyone has experience in extracting this information from cp2k output, I 
really appreciate it!

Best,
Xun
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