[Wien] LDA+U

[Stefaan Cottenier]

You are mixing two things. In order to calculate an orbital moment, you
should use either LDA, GGA, LDA+U or GGA+U (all with spin-orbit
coupling) and run after the scf-cycle the lapwdm program with suitable
input in case.indmc (see the usersguide). (for LDA+U and GGA+U the
orbital moment is written to case.scf as well, but the same quantity you
will be able to obtain from lapwdm) Hence, for calculating orbital
moments you do NOT need the -orb switch, or 'x orb'. The meaning of this
switch is turning on LDA+U (or GGA+U).

Stefaan


> Dear Dr.Peter Blaha and WIEN2Ker,
> Could you give a general description of calculating orbital moments??
> 
> I am puzzled with the following problems.
> 1) When I initialize the calculation, I select GGA(PBE 96) for
> lstart, and in SCF
> calculation, I do "runsp_lapw -so -orb -cc 0.0001". Is that right?
> Should I add
> -orb command? Or when the SCF ends, I only do "x orb"?
> 2)My .inorb file is as follows,
> 1 1 0            nmod, natorb, ipr
> PRATT,1.0        mixmod, amix
> 1 1 2            iatom nlorb, lorb
> 1                nsic (LDA+U(SIC) used)
> 0.52 0.0         U J
> From that file, I use LDA+U method to get the orbital moments, but
> in
> initialization I select GGA, is it wrong? Should select LDA in
> initialization?
> Thank you in advance!I will very appreciate your kindness.
> Best wishes,
> yours,
> zaiwenliu
> 
> 
> 
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> 


-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

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fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.ac.be


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