[Pw_forum] calculation of 'local' moments in a scf calculation
You can search of the forum using the key words "local moment". This has been discussed in detail before. Hope it helps. 2009/9/13 sreekar guddeti > Dear QE users, > i performed a scf caculation under LSDA of a supercell containing 32 atoms. > One cationic site of GaAs host matrix is replaced by Mn. i want to calculate > the 'local' moment on Mn atom. > > sincerely, > Sreekar Guddeti > B.Tech+M.Tech > Engineering Physics > IIT Bombay > India > > -- > Sreekar Guddeti > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Y. C. Cheng Department of Physics Nanjing University Nanjing 210093 P. R. China Tel: 86-25-83592907 Email: yccheng.nju at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090913/c5a4afd3/attachment.htm
[Pw_forum] calculation of 'local' moments in a scf calculation
Dear QE users, i performed a scf caculation under LSDA of a supercell containing 32 atoms. One cationic site of GaAs host matrix is replaced by Mn. i want to calculate the 'local' moment on Mn atom. sincerely, Sreekar Guddeti B.Tech+M.Tech Engineering Physics IIT Bombay India -- Sreekar Guddeti -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090913/4dbd589f/attachment.htm
[Pw_forum] calculation of 'local' moments in a scf calculation
On Sun, September 13, 2009 16:06, sreekar guddeti wrote: > Dear QE users, > i performed a scf caculation under LSDA of a supercell containing 32 > atoms. > One cationic site of GaAs host matrix is replaced by Mn. i want to > calculate > the 'local' moment on Mn atom. Dear Sreekan, I think the simplest way to do this kind of analysis is using projwfc.x to compute projected density of states. It also computes overlaps projection of crystal wavefunctions on atomic ones, from that you can deduce how much the spin up and spin down atomic wavefunctions are occupied. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
