[Wien] AFM
Helen Müller
muech at cup.uni-muenchen.de
Wed Jul 21 14:21:48 CEST 2004
Dear WIEN users,
I have a problem with the LDA+U calculation for GaV4S8. U = 8 eV. GaV4S8 is an
antiferromagnetic compound, but only the V atoms are antiferromagnetic
arranged, Ga and S atoms are non-spinpolarized. Space group No. 115, P-4m2,
a=13.64 Angström, c=9.65 Angström.
So I have changed the GaV4S8.inst file, and now the spin occupation is :
V 1
Ar 2 5
3, 2,2.0 N
3, 2,1.0 N
4,-1,1.0 N
4,-1,1.0 N
V 2
Ar 2 5
3, 2,2.0 N
3, 2,1.0 N
4,-1,1.0 N
4,-1,1.0 N
V 3
Ar 2 5
3, 2,2.0 N
3, 2,1.0 N
4,-1,1.0 N
4,-1,1.0 N
V 4
Ar 2 5
3, 2,1.0 N
3, 2,2.0 N
4,-1,1.0 N
4,-1,1.0 N
V 5
Ar 2 5
3, 2,1.0 N
3, 2,2.0 N
4,-1,1.0 N
4,-1,1.0 N
V 6
Ar 2 5
3, 2,1.0 N
3, 2,2.0 N
4,-1,1.0 N
4,-1,1.0 N
Ge 1
Ar 5 5
3, 2,2.0 N
3, 2,2.0 N
3,-3,3.0 N
3,-3,3.0 N
4,-1,1.0 N
4,-1,1.0 N
4, 1,1.0 N
4, 1,1.0 N
4,-2,0.0 N
4,-2,0.0 N
Ge 2
Ar 5 5
3, 2,2.0 N
3, 2,2.0 N
3,-3,3.0 N
3,-3,3.0 N
4,-1,1.0 N
4,-1,1.0 N
4, 1,1.0 N
4, 1,1.0 N
4,-2,0.0 N
4,-2,0.0 N
S 1
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 2
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 3
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 4
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 5
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 6
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 7
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 8
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 9
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 10
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 11
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 12
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
**** End of Input
**** End of Input
But the MMI for Ga1=-0.59245 and MMI for Ga2=0.46722. It is physical
impossible. MMI's for Ga atoms should be very small, like for the S atoms.
The over possibility for the spin occupation is:
V 1
Ar 2 5
3, 2,2.0 N
3, 2,1.0 N
4,-1,1.0 N
4,-1,1.0 N
V 2
Ar 2 5
3, 2,2.0 N
3, 2,1.0 N
4,-1,1.0 N
4,-1,1.0 N
V 3
Ar 2 5
3, 2,2.0 N
3, 2,1.0 N
4,-1,1.0 N
4,-1,1.0 N
V 4
Ar 2 5
3, 2,1.0 N
3, 2,2.0 N
4,-1,1.0 N
4,-1,1.0 N
V 5
Ar 2 5
3, 2,1.0 N
3, 2,2.0 N
4,-1,1.0 N
4,-1,1.0 N
V 6
Ar 2 5
3, 2,1.0 N
3, 2,2.0 N
4,-1,1.0 N
4,-1,1.0 N
Ge 1
Ar 5 5
3, 2,2.0 N
3, 2,2.0 N
3,-3,3.0 N
3,-3,3.0 N
4,-1,1.0 N
4,-1,1.0 N
4, 1,1.0 N
4, 1,0.0 N
4,-2,0.0 N
4,-2,1.0 N
Ge 2
Ar 5 5
3, 2,2.0 N
3, 2,2.0 N
3,-3,3.0 N
3,-3,3.0 N
4,-1,1.0 N
4,-1,1.0 N
4, 1,1.0 N
4, 1,0.0 N
4,-2,0.0 N
4,-2,1.0 N
S 1
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 2
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 3
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 4
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 5
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 6
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 7
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 8
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 9
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 10
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 11
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
S 12
Ne 3 5
3,-1,1.0 N
3,-1,1.0 N
3, 1,1.0 N
3, 1,1.0 N
3,-2,1.0 N
3,-2,1.0 N
**** End of Input
**** End of Input
But now the MMI for Ga1=-0.53399 and Ga=0.43232. And it is although physical
impossible.
Can I choise some other spin occupation for Ga1 and Ga2 ? Or you have some
other ideas, what I can try to do?
Best regards, Helen.
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