<div dir="ltr"><div>Dear WIEN2k users and authors<br>
<br> 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<br>
<br>case.inorb<br>3 1 0 nmod, natorb, ipr<br>PRATT, 1.0 mixmod, amix<br>1 1 0 iatom nlorb, lorb<br>9. Bext in T<br>0. 0. 1. direction of Bext in terms of lattice vectors<br><br>
case.indm<br>-9. Emin cutoff energy<br> 1 number of atoms for which density matrix is calculated<br> 1 1 0 index of 1st atom, number of L's, L1<br> 0 0 r-index, (l,s)index <br>
<br> 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.<br><br>
case.inorb<br>
3 4 0 nmod, natorb, ipr<br>PRATT, 1.0 mixmod, amix<br>1 1 0 iatom nlorb, lorb<br>2 1 0 iatom nlorb, lorb<br>3 1 0 iatom nlorb, lorb<br>4 1 0 iatom nlorb, lorb<br>9. Bext in T<br>
0. 0. 1. direction of Bext in terms of lattice vectors<br><br>case.indm<br><div>-9. Emin cutoff energy<br> 4 number of atoms for which density matrix is calculated<br>
1 1 0 index of 1st atom, number of L's, L1<br> 2 1 0 index of 1st atom, number of L's, L1<br> 3 1 0 index of 1st atom, number of L's, L1<br> 4 1 0 index of 1st atom, number of L's, L1<br>
0 0 r-index, (l,s)index <br><br></div><div> Both fcc and
simple cubic are run by the same way (-orb -cc 0.00001). A complete different HFFs are obtained as the following<br><br>:HFF001: 0.059 0.000 0.001 0.060 (KGAUSS)<br>:HFF002: -1.193 0.000 -0.010 -1.204 (KGAUSS)<br>
:HFF003: 1.681 0.000 0.011 1.692 (KGAUSS)<br>:HFF004: 0.046 0.000 0.001 0.047 (KGAUSS)<br><br></div>
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?<br><br></div> Any suggestion and comment are appreciated.<br clear="all">
<div><br>-- <br>Jing-Han Chen<br>Graduate Student<br>Department of Physics<br>Texas A&M University<br>4242 TAMU<br>College Station TX 77843-4242<br><a href="mailto:jhchen@tamu.edu">jhchen@tamu.edu</a> <<a href="mailto:jhchen@tamu.edu">jhchen@tamu.edu</a>> / <a href="http://people.physics.tamu.edu/jhchen/">http://people.physics.tamu.edu/jhchen/</a><br>
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