[QE-users] calculation of non stable state

[Lorenzo Paulatto]

You can either use occupations="from_input", ad specify the occupations 
card, or tot_magnetization=2

Both are explained in the manual:
https://www.quantum-espresso.org/Doc/INPUT_PW.html

kind regards

On 12/06/18 14:11, Konrad Gruszka wrote:
> 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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-- 
Lorenzo Paulatto - Paris