<html><head><meta http-equiv="Content-Type" content="text/html; charset=UTF-8" /></head><body style='font-size: 10pt; font-family: Verdana,Geneva,sans-serif'>
<div style="font-size: 10pt; font-family: Verdana,Geneva,sans-serif;">
<div style="font-size: 10pt; font-family: Verdana,Geneva,sans-serif;">
<div style="font-size: 10pt; font-family: Verdana,Geneva,sans-serif;">
<div style="font-size: 10pt; font-family: Verdana,Geneva,sans-serif;">
<div style="font-size: 10pt; font-family: Verdana,Geneva,sans-serif;">
<div style="font-size: 10pt; font-family: Verdana,Geneva,sans-serif;">
<div style="font-size: 10pt; font-family: Verdana,Geneva,sans-serif;">
<p>Dear All,</p>
<p>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?</p>
<p>Following shows the truncated output:</p>
<p> bravais-lattice index = 0<br /> lattice parameter (alat) = 9.6512 a.u.<br /> unit-cell volume = 244.6666 (a.u.)^3<br /> number of atoms/cell = 4<br /> number of atomic types = 4<br /> number of electrons = 32.00<br /> number of Kohn-Sham states= 20<br /> kinetic-energy cutoff = 40.0000 Ry<br /> charge density cutoff = 160.0000 Ry</p>
<p>...</p>
<p> ------ SPIN UP ------------<br />...</p>
<div><span> k = 0.0000 0.0000 0.5539 ( 1050 PWs) bands (ev):</span></div>
<div><span> </span></div>
<div><span> -8.0602 -7.1852 4.2164 5.1908 5.3054 6.0558 6.8531 7.1036</span></div>
<div><span> 9.2355 9.8018 9.9846 10.2167 10.2600 10.6732 10.8402 10.8480</span></div>
<div><span> 11.7452 12.2874 16.2553 19.9253</span></div>
<div><span> </span></div>
<div><span> occupation numbers</span></div>
<div><span> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</span></div>
<div><span> 0.9998 0.9981 0.9964 0.9915 0.9901 0.9563 0.9222 0.9201</span></div>
<div><span> 0.2986 0.0549 0.0000 0.0000</span></div>
<p> ------ SPIN DOWN ----------<br />...<span></span></p>
<div><span> k = 0.0000 0.0000 0.5539 ( 1050 PWs) bands (ev):</span></div>
<div><span> </span></div>
<div><span> -8.0602 -7.1852 4.2164 5.1908 5.3055 6.0559 6.8531 7.1036</span></div>
<div><span> 9.2355 9.8019 9.9846 10.2167 10.2601 10.6733 10.8402 10.8480</span></div>
<div><span> 11.7452 12.2874 16.2553 19.9253</span></div>
<div><span> </span></div>
<div><span> occupation numbers</span></div>
<div><span> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</span></div>
<div><span> 0.9998 0.9981 0.9964 0.9915 0.9901 0.9563 0.9222 0.9201</span></div>
<div><span> 0.2986 0.0549 0.0000 0.0000</span></div>
<p>...</p>
<p><br /></p>
<p>The input file used for calculation is at <a href="https://docs.google.com/document/d/1f_hVjxORLTCa8xgCy3AkEkZuR7bnoIftWH1WdsEs5OA/edit?usp=sharing" target="_blank" rel="noopener noreferrer">https://docs.google.com/document/d/1f_hVjxORLTCa8xgCy3AkEkZuR7bnoIftWH1WdsEs5OA/edit?usp=sharing</a></p>
<p>Best Regards,<br />Chun Linn</p>
<div id="v1v1v1v1v1v1v1_rc_sig"></div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</body></html>