[Wien] LDA+U
liuzw03 at st.lzu.edu.cn
liuzw03 at st.lzu.edu.cn
Sat Oct 8 19:39:19 CEST 2005
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
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