Actually this is going to change in the next release:
- if -1 < starting_magnetization < 1, it works as described below
- if |starting_magnetization| >= 1, it is the starting magnetization in
Bohr magnetons
Paolo
On 22/02/2024 16:47, Guido Fratesi wrote:
Dear Abdul,
the starting magnetization is here defined as (N_UP-N_DW)/(N_UP+N_DW) so
a value of 1 means fully polarized, N_UP=N and N_DW=0.
Eg if you want 3muB for an atom having 8 electrons you need to put a
value of 3/8.
To obtain the various minima you may have to sample various initial
configurations. It's not at all guaranteed that the calculation will
keep within the basin that you want, and you may need to reduce the
mixing beta, or possibly to constraint the magnetization during the SCF
cycle, and possibly run a following calculation restarting with that
density but without the constraint.
Are you using DFT+U? If not, adding a very small U (1e-5) and setting
verbosity=high will not change the solution but allow you to track the
occupation of the atomic orbitals in detail during the SCF loop.
HTH,
Guido
--
Guido Fratesi
Associate Professor
Physics Department "Aldo Pontremoli"
University of Milan
Via Celoria 16, 20133 Milan, Italy
Phone: +39 02 503 17348
email: guido.frat...@fisica.unimi.it
web: https://sites.google.com/site/guidofratesi/
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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