[Wien] spin up and spin down DOS of AFM case do not equal

lijy05@st.lzu.edu.cn lijy05 at st.lzu.edu.cn
Mon Oct 20 06:12:04 CEST 2008


Dear Wien  developers and users,
When I calculated an antiferromagnetism, I found the spin up DOS is not equal to
the spin down DOS.
In my result, the spin up DOS is double of the spin down DOS, which is supposed to
be equal to spin up DOS in AFM cases.
The AFM calculation is performanced by fliping one of the Fe atoms and an ordinary
runsp_lapw script.  
Here is some other details:

1. calculate DOS
$cat :log
Mon Oct 20 10:25:20 CST 2008> (x) lapw2 -up -qtl -c
Mon Oct 20 10:31:41 CST 2008> (x) qtl -up -c
Mon Oct 20 10:45:15 CST 2008> (x) tetra -up -c
Mon Oct 20 10:45:23 CST 2008> (x) lapw2 -dn -qtl -c
Mon Oct 20 10:54:33 CST 2008> (x) qtl -dn -c
Mon Oct 20 11:07:53 CST 2008> (x) tetra -dn -c

2. magnetic moments of atoms:
$cat case.scf | grep :MM
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =    0.00017
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    0.00000
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    2.20546
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    0.00002
:MMI004: MAGNETIC MOMENT IN SPHERE   4    =    0.00643
:MMI005: MAGNETIC MOMENT IN SPHERE   5    =   -0.00644
:MMI006: MAGNETIC MOMENT IN SPHERE   6    =   -2.20483
:MMTOT: SPIN MAGNETIC MOMENT IN CELL   =     0.00082

I wonder if there are errors in my calculation, or a bug in codes. My WIEN2k
version is WIEN2k_08.2 (Release 21/4/2008).
Thanks!




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