[Wien] hyperfine field question in ORB package for the aluminum

[Jing-Han Chen]

Dear WIEN2k users and authors

  We are currently working on the hyperfine field calculation by using ORB
package. In fcc aluminum case, we got 0.154 (KGAUSS) when the following
case.inorb and case.indm are used

case.inorb
3 1 0        nmod, natorb, ipr
PRATT, 1.0    mixmod, amix
1 1 0          iatom nlorb, lorb
9.            Bext in T
0. 0. 1.    direction of Bext in terms of lattice vectors

case.indm
-9.                      Emin cutoff energy
 1                       number of atoms for which density matrix is
calculated
 1  1  0      index of 1st atom, number of L's, L1
 0 0           r-index, (l,s)index

  In order to confirm how the magnetic field is applied for the multiple
sites crystal, we made aluminum as a simple cubic with 4 inequivalent sites
and we believe it should be physically identical to fcc. The following
case.inorb and case.indm are used.

case.inorb
3 4 0        nmod, natorb, ipr
PRATT, 1.0    mixmod, amix
1 1 0          iatom nlorb, lorb
2 1 0          iatom nlorb, lorb
3 1 0          iatom nlorb, lorb
4 1 0          iatom nlorb, lorb
9.            Bext in T
0. 0. 1.    direction of Bext in terms of lattice vectors

case.indm
-9.                      Emin cutoff energy
 4                       number of atoms for which density matrix is
calculated
 1  1  0      index of 1st atom, number of L's, L1
 2  1  0      index of 1st atom, number of L's, L1
 3  1  0      index of 1st atom, number of L's, L1
 4  1  0      index of 1st atom, number of L's, L1
 0 0           r-index, (l,s)index

  Both fcc and simple cubic are run by the same way (-orb -cc 0.00001). A
complete different HFFs are obtained as the following

:HFF001:            0.059           0.000           0.001           0.060
(KGAUSS)
:HFF002:           -1.193           0.000          -0.010          -1.204
(KGAUSS)
:HFF003:            1.681           0.000           0.011           1.692
(KGAUSS)
:HFF004:            0.046           0.000           0.001           0.047
(KGAUSS)

  We got four different HFFs which we thought they are supposed to be the
same. Also all of them are very far from the fcc result (0.154 KGAUSS).
Does anyone know why it happens?

  Any suggestion and comment are appreciated.

-- 
Jing-Han Chen
Graduate Student
Department of Physics
Texas A&M University
4242 TAMU
College Station TX  77843-4242
jhchen at tamu.edu <jhchen at tamu.edu> / http://people.physics.tamu.edu/jhchen/
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