[DFTB-Plus-User] skifile question

simin pahlavi simin.pahlavi at gmail.com
Mon Sep 16 20:00:27 CEST 2019


Dear DFTB+ users,
I have a question and I appreciate any helps.
I use to skifile with 2 different repulsive interaction parameters ( ski
file is attached).
In Single point energy calculation ( both scc and non scc) I get same
repulsive energy in output for both.
Shouldn't different parameter get different repulsive energy ?
I get different energy in CP2K.
Best regards,
Simin
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