[Wien] DOS of 3d states in LSDA+U+SO

Jia Ting tjia at theory.issp.ac.cn
Sat Apr 18 09:28:08 CEST 2009


Dear all:
   I want to get the DOS of d0,d1,d1 ,d2,d-2 states after LSDA+U+SO calculations.
  First, I 1.go into SRC_lapw2/modules.F.  Change lxdos to 3 and recompile the program.  Copy the executables to $WIENROOT.
2.go into SRC_tetra/param.inc.  Set lxdos to 3.  Recompile and copy tetra to $WIENROOT. 3. Modify case.struct file let ISPLIT=88 for corresponding atom.
 then, x lapw2 -up -qtl -so, but get the .qtlup like:
  1 < NMAT < 2575   SPIN=2   NAT= 20      SO 2
 JATOM  1  MULT= 1  ISPLIT=88  tot,0,1,2,3,xdos(i,i),i=1,lxdos2)
 JATOM  2  MULT= 1  ISPLIT=88  tot,0,1,2,3,xdos(i,i),i=1,lxdos2)
 JATOM  3  MULT= 1  ISPLIT=88  tot,0,1,2,3,xdos(i,i),i=1,lxdos2)
 Who can tell me what means that and how can I split the 3d orbitals to d0,d1,d1 ,d2,d-2 states?
Thank you! 

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