[QE-users] Initializing triplet state from OCCUPATIONS = input

[Nicola Marzari]

Thanks Giuseppe!

BTW, we devised a simple procedure to deal with these unbound anions: 
https://arxiv.org/abs/1906.00822

			nic


On 18/08/2019 18:45, Giuseppe Mattioli wrote:
> 
> Dear Brendan
> It is apparently the opposite. Cyanide ion CN- is isoelectronic with CO, 
> and it is a diamagnetic ion. The expected result should be therefore 
> that you have found. However, be careful. As opposed to HCN, CN- should 
> not be stable in gas phase. Check your results, because due to such an 
> instability, an due to the limitations of GGA exchange-correlation 
> functionals, your HOMO might be unbound.
> HTH
> Giuseppe
> 
> Brendan Smith <bsmith24 at buffalo.edu> ha scritto:
> 
>> Hello QE experts.
>>
>> I am trying to initialize a triplet ground state in which 2 unpaired
>> electrons (either both alpha or both beta) exist. Can someone please 
>> take a
>> look a my input to see if everything looks OK? Attached is my input file.
>> Please note, that an extra electron has been added to the cell, giving 
>> a -1
>> overall charge.
>>
>> Apparently, such a triplet state is supposed to be energetically lower 
>> than
>> the singlet ground state, but I find the singlet ground state to be lower
>> in energy.
>>
>> Thank you,
>> Best,
>> Brendan A. Smith
>> State University of New York at Buffalo
> 
> 
> 
> GIUSEPPE MATTIOLI
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project