<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:12pt"><div></div><div>Dear QE users,</div><div>I have doubt regarding smearing and degauss value for magnetic
system.</div><div>By
refering old post of forum i got that degauss value is very important
for a magnetic system and specially when calculation is performed for
single atom.</div><div>1.In the
example11 for single Al , occupation = "from input'' is used. I am
unbale to understand how to decide occupancy values from electron
configuration? is it related to degenrecy of particular orbit? <br clear="none"></div><div>2.I
read in some post that,setting correct degauss is very important and to
cheack convergence one may check smearing contribution in final energy
zero. Is this one check parameter to check ground state?</div><div>3.For
convergence issue i read if highest occupied and lowest unoccupied
states if keep
changing places,convergence can not be obtained, this can be solved by
''adding few empty bands AND a small broading'' . Is this refering to
occupation tag? <br clear="none"></div><div style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;">Can
we choose for occupation tag ,either of ''from input'' and ''smearing''
option, are they both equivalently apt? specially for transition metal
magnetic system? And for single atom calculation? <br clear="none"></div><div style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;">Any suggestion or help for getting clarity i highly appreciate.<br clear="none"></div><div style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;">Thanks in advance.</div><div> </div><div><span style="color:rgb(139, 139, 139);">Mudra R Dave</span><br style="color:rgb(139, 139, 139);"><span style="color:rgb(139, 139, 139);">Junior Research Fellow</span><br style="color:rgb(139, 139, 139);"><span style="color:rgb(139, 139, 139);">Theoretical Condensed Matter Physics Group,</span><br style="color:rgb(139, 139, 139);"><span style="color:rgb(139, 139, 139);">M S University of
Baroda,</span><br style="color:rgb(139, 139, 139);"><span style="color:rgb(139, 139, 139);">Vadodara,Gujarat.</span></div></div></body></html>