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
Best Regards,
Chun Linn
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