[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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