<div dir="ltr"><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div><div>Dear wien-users,<br></div> <br>Using runsp_lapw -so I obtain the converged results for Sr2CoO4 doped with La to Sr-site:<br>
</div>
<br>With U=4 eV for Co1 and Co2, I obtain their spin-moment as:<br>:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 1.83531<br>:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 2.60958<br><br></div>orbital moment as:<br>:ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.81759 PROJECTION ON M 0.81759<br>
:ORB002: ORBITAL MOMENT: 0.00000 0.00000 0.76033 PROJECTION ON M 0.76033<br><br></div>total spin-moment in a cell is:<br>:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 4.72942<br><br><br></div>My question here are:<br>
<br></div>(i) Why Co1 having less spin-moment have larger orbital moment compared to Co2<br></div>(ii)
When considering the GGA+U+SOC (spin-orbit coupling), I find that the
results on spin-magnetic moment in a cell significantly changes with
respect to GGA+U. <br>
</div>For example,<br></div>With GGA+U ==== :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 5.00042<br>With GGA+U+SOC ==== :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 4.72942<br><br></div>Could
you please clarify if the SPIN MAGNETIC MOMENT IN CELL with GGA+U+SOC
calculations is the effective moment or something else because if we
add.<br>
<br></div>(iii) I also could not understand how to create:<br> (a) High-spin configuration<br> (b) Intermediate spin configuration<br> (c) Low-spin configuration<br>
<div>from the given case.inst for Co atoms. Please help to generate this spin-configurations!</div>For my studied system, the case.inst file of Co atoms looks like:<br>Co<br>Ar 3<br>3, 2,2.0 N<br>3, 2,2.0 N<br>3,-3,3.0 N<br>
3,-3,0.0 N<br>4,-1,1.0 N<br>4,-1,1.0 N<br>Co<br>Ar 3<br>3, 2,2.0 N<br>3, 2,2.0 N<br>
3,-3,3.0 N<br>3,-3,0.0 N<br>4,-1,1.0 N<br>4,-1,1.0 N<br><br></div><br></div></div></div><div>I need your assistance to resolve these issues...<br></div>Thanks<br></div>Kalpana<br></div>