[Wien] open core and ferromagnetic calculation
Yongbin Lee
yblee at iastate.edu
Mon Feb 28 17:13:19 CET 2005
Dear Wien-users,
Is it possible to do spin-polarized calculations with open core approach?
I have been testing it with several rare-earth metals but I could not get spin
magnetic moment at all. I am wondering it it is not possible calculation or I
did mistake somthing.
My procedure for this calculation is
1. I changed *.inc for 7 4f electrons of the hcp Gd metal.
16 0.80 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2 ( N,KAPPA,OCCUP)
2,-1,2 ( N,KAPPA,OCCUP)
2, 1,2 ( N,KAPPA,OCCUP)
2,-2,4 ( N,KAPPA,OCCUP)
3,-1,2 ( N,KAPPA,OCCUP)
3, 1,2 ( N,KAPPA,OCCUP)
3,-2,4 ( N,KAPPA,OCCUP)
3, 2,4 ( N,KAPPA,OCCUP)
3,-3,6 ( N,KAPPA,OCCUP)
4,-1,2 ( N,KAPPA,OCCUP)
4, 1,2 ( N,KAPPA,OCCUP)
4,-2,4 ( N,KAPPA,OCCUP)
4, 2,4 ( N,KAPPA,OCCUP)
4,-3,6 ( N,KAPPA,OCCUP)
4, 3,0 <-------
4,-4,7 <-------
0
2. changed *.in1
1 0.30 0.000 CONT 1
3 -3.30 0.000 CONT 1 <-----
2 0.30 0.010 CONT 1
3. removed 14 electrons from *.in2
4. did "runsp_lapw"
5. I had expected the spin splitted 5d states and magnetic moments but
I got
MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.00001
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00008
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL = 0.00017
6. It is just one of testing calculations with RKmax = 8, 76 k-points in IBZ.
any comment ?
Thank you
Yongbin
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