Thank you for your reply and for resolving my issue.
I really appreciate your help and support.
thank you
Chun Linn
Nicola Marzari via users 於 2026-05-27 15:18 寫到:
It's the integral all over kpoints that needs to be correct; at any
given kpoint, in a metal, sometimes it will be higher, sometimes lower.
Nicola
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On 27 May 2026, at 04:27, 林俊宏 <[email protected]> wrote:
Dear All,
I performed the spin-polarized SCF calculation of NiO using
Fermi-Dirac smearing and focused on its occupation numbers. In the scf
output file, the total number of electrons is 32. But the sum of
occupation numbers for an arbitrary k-point is not equal to 32 (spin
up + spin down); in fact, it exceeds it. Why the sum is not equal to
the total number of electrons?
Following shows the truncated output:
bravais-lattice index = 0
lattice parameter (alat) = 9.6512 a.u.
unit-cell volume = 244.6666 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 4
number of electrons = 32.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
...
------ SPIN UP ------------
...
k = 0.0000 0.0000 0.5539 ( 1050 PWs) bands (ev):
-8.0602 -7.1852 4.2164 5.1908 5.3054 6.0558 6.8531 7.1036
9.2355 9.8018 9.9846 10.2167 10.2600 10.6732 10.8402 10.8480
11.7452 12.2874 16.2553 19.9253
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9998 0.9981 0.9964 0.9915 0.9901 0.9563 0.9222 0.9201
0.2986 0.0549 0.0000 0.0000
------ SPIN DOWN ----------
...
k = 0.0000 0.0000 0.5539 ( 1050 PWs) bands (ev):
-8.0602 -7.1852 4.2164 5.1908 5.3055 6.0559 6.8531 7.1036
9.2355 9.8019 9.9846 10.2167 10.2601 10.6733 10.8402 10.8480
11.7452 12.2874 16.2553 19.9253
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9998 0.9981 0.9964 0.9915 0.9901 0.9563 0.9222 0.9201
0.2986 0.0549 0.0000 0.0000
...
The input file used for calculation is at
https://docs.google.com/document/d/1f_hVjxORLTCa8xgCy3AkEkZuR7bnoIftWH1WdsEs5OA/edit?usp=sharing
[1]
Best Regards,
Chun Linn
_______________________________________________________________________________
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_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and
indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu [2])
users mailing list [email protected]
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Links:
------
[1]
https://docs.google.com/document/d/1f_hVjxORLTCa8xgCy3AkEkZuR7bnoIftWH1WdsEs5OA/edit?usp=sharing
[2] http://www.max-centre.eu
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
