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is different energy flat levels for 2s and 2p, that is properties of
magnetic materials.

Could you please say what do you think about this?

Regards,
Konstantin

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<div>Dear Stefaan,</div>
<div>&nbsp;</div>
<div>How is possible that for nonmagnetic single isolated atom of Carbon I have </div>
<div>&nbsp;</div>
<div>MAGNETIC MOMENTS OF MIXED CHARGE DENSITY<br>:<i>*MMINT: MAGNETIC MOMENT IN INTERSTITIAL =&nbsp;&nbsp;&nbsp; 0.56850<br></i>*:*MMI001: MAGNETIC MOMENT IN SPHERE&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp; =&nbsp;&nbsp;&nbsp; 0.95199<br>*:*MMTOT: TOTAL MAGNETIC MOMENT IN CELL&nbsp;&nbsp; =&nbsp;&nbsp;&nbsp; 
1.52049<br>*<br>???</div>
<div>&nbsp;</div>
<div>&gt;That means the -1.96 Ry is the 2s, and -0.218 is the 2p. From your <br>&gt;output, it can be seen you did a&nbsp; non-spin-polarized calculation (which <br>&gt;is wrong!), then both eigenvalues are doubly occupied, and you do have 
<br>&gt;indeed 2s^2 2p^2, with the 2p eigenvalue equal to the Fermi energy.<br><br>&gt;The FAQ clearly mentions that free atom calculations should be done <br>&gt;spin-polarized (you will see this will lower the energy compared to your 
<br>&gt;non-spin-polarized :ENE).<br><br>&gt;Stefaan<br><br>I have used for nonmagnetic isolated atom of C the&nbsp;spin polarized calculations&nbsp;(in agreement with your recommendations and&nbsp;&nbsp;FAQ) , </div>
<div>and of course now I have magnetic moment of the nonmagnetic atom!!! </div>
<div>&nbsp;</div>
<div>From band structure I&nbsp;can be seen that for spin up and for spin down there is different energy flat&nbsp;levels for 2s and 2p, that is properties of magnetic materials. </div>
<div>&nbsp;</div>
<div>Could you please say what do&nbsp;you think&nbsp;about&nbsp;this?</div>
<div>&nbsp;</div>
<div>Regards,</div>
<div>Konstantin</div>
<div>&nbsp;</div>
<div>&nbsp;</div>
<div>&nbsp;</div>

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