[Wien] LDA+U problems
Souraya GOUMRI-SAID
goumri-said at univ-paris12.fr
Thu Oct 13 16:24:57 CEST 2005
Dear users,
I am running the LDA+U for a spin polarized and magnetic ternary alloys.
When I run lda+U with :
runsp_lapw -orb for scf cycles ( complete without errors)
and after for band structure I run for up and dn spin with :
x lapw1 -band -c -up and x lapw1 -band -c -dn
followed by spaghetti and a plot...
I find the band structures the same for spin up and down.
My input files are included in this mail.
Can someone help me.
Thank's
case.inorb
1 3 0 nmod, natorb, ipr
PRATT,1.0 mixmod, amix
1 1 2 iatom nlorb, lorb
2 1 2 iatom nlorb, lorb
3 1 2 iatom nlorb, lorb
1 nsic (LDA+U(SIC) used)
1.0 0.07 U J
1.0 0.07 U J
1.0 0.07 U J
and
case.indmc
-9. Emin cutoff energy
3 number of atoms for which density matrix is calculated
1 1 2 index of 1st atom, number of L's, L1
2 1 2 dtto for 2nd atom, repeat NATOM times
3 1 2 dtto for 3rd atom, repeat NATOM times
0 0 r-index, (l,s)index
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