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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The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
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country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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