Dear QE users, I have doubt regarding smearing and degauss value for magnetic system. 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. 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?
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? 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? 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? Any suggestion or help for getting clarity i highly appreciate. Thanks in advance. ? Mudra R Dave Junior Research Fellow Theoretical Condensed Matter Physics Group, M S University of Baroda, Vadodara,Gujarat. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131115/10ff9e4b/attachment.html
