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

[lijy05@st.lzu.edu.cn]

The qtl program is not important to my case. I will use "lapw2 -qtl" only to get
the DOS.
Thanks a lot.


>From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] spin up and spin down DOS of AFM case do not equal
>Date:Mon, 20 Oct 2008 07:56:46 +0200
>
>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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