[QE-users] Ayuda con calulos de ZPL, usando DeltaSCF

[Lorenzo Paulatto]

On 3/4/24 06:20, Wilber Muriel wrote:
> "occupations='from_input' " and "occupations='from_input' " and 
> "occupations='from_input' ". 


Well, you only need to set it once. However, note that this option is 
only supposed to be used with a single k-point. I do not think it works 
with more than one 9apart from being very cumbersome to use)


> OCCUPATIONS
> 1.0 1.0 ..... 0.0 0.0..... spin up
> 1.0 1.0 ..... 0.0 0.0..... spin down



> I would like to know: By specifying the two options mentioned above, 
> the order of the orbitals remains unchanged during the whole 
> optimization process?


No, the orbitals do what they want with the aim to minimize the total 
energy, and the fact that the eigenvalues are sorted in increasing order 
of energy.


>
> Is it necessary to use some specific diaginalization algorithm?
>
> Is it necessary to specify any other option?


Not that I know, I'm also note sure it will work the way you are trying 
to do. I recommend you try to reproduce some simple literature case first.

cheers


>
> If any user can provide me with a tutorial, I would be very grateful.
>
> Thank you for your attention
>
>
> Wilver M.
> PhD Student in Physics
> University Of Chile
>
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Dr. Lorenzo Paulatto
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