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

[Wilber Muriel]

Thank you for your answer, you can try to perform some tests and the results are as expected.

________________________________
De: users <users-bounces at lists.quantum-espresso.org> en nombre de Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
Enviado: lunes, 4 de marzo de 2024 2:35 a. m.
Para: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Asunto: Re: [QE-users] Ayuda con calulos de ZPL, usando DeltaSCF



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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