[Wien] Magnetism of dilute alloys

[Bin Shao]

Dear wien2k users,

I am running wien version 9.2 on a machine of type cluster with operating
system Centos 5.4, fortran compiler ifort and math libraries intel mkl.

The purpose of my calculations in to get the magnetic property of Fe doped
Zn. I generate the structure of FeZn35 by using the lattice parameter of
pure Zn and making a supercell of 2x2x2, then substitutes a Zn atom with Fe
atom. I use the exchange correlation of PBE-GGA and klist 11x11x11.

In the process, I don't adopt any new structures provided in the Wien script
*initialize calc.* and run the program by command line.

After the scf calculation, it comes to that the system is magnetic with
2.54149 bohr magnetic moment.

However, I did a calculation using another DFT software VASP with the same
lattice parameter, the same exchange correlation, except k-mesh. In the
VASP, the k-mesh is 8x8x8. But the result of VASP shows the system is
nonmagnetism.

Although in the calculations I did before, the results of the two software
have something different within 0.1 bohr magnetic moment. The huge
difference of the above result puzzled me.

Any suggestion will be greatly appreciated! Thanks in advanced.

Best regards,


-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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