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

[Peter Blaha]

The qtl program is still under development (and as you can see from the 
"update-page" at www.wien2k.at has been modified a lot in version 8.3; 
and will be modified again in next version).

a) If you don't need the special features of the qtl program (like 
f-splits or SO split into p1/2-3/2) use the qtls from lapw2.

b) if you need qtl-features, be sure to use the latest version

lijy05 at st.lzu.edu.cn schrieb:
> 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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