[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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