Dear QE users,

I would like to ask about how to prepare calculation of very simple system, consisting of only 2 hydrogen atoms (in fact a molecule) when I want to force the unfavorable spin state (to determine differences in total energies between normal state and antibonding state).


1. For this reason I think that first I will perform normal relax procedure (using big vacuum box) followed by SCF for total energy of 'normal bonding relaxed' state.

2. Then for relaxed structure I want to force both hydrogen electrons for 'spin up' configuration (aside of Pauli exclusion principle), calculate SCF and compare both energies.

The problem is how to force this unfavorable spin configuration in QE input file?


Thank you in advance for your answer(s)

Konrad Gruszka

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