[QE-users] calculation of non stable state

[Konrad Gruszka]

Thank you Lorenzo for quick response, to clarify:

So if I understand, I need to use occupations='from_input" then in 
OCCUPATIONS card I need to specify occupations like this:

OCCUPATIONS
1
1

or:
  set both hydrogene atoms as different species and specify:
nspin=2; and tot_magnetization=2

Are those two inputs equivalent? Also, will this give proper results 
when including spin-orbit with full relativistic pseudopotential or do I 
need to do it another way?

Konrad

W dniu 12.06.2018 o 16:40, Lorenzo Paulatto pisze:
> 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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>