[Wien] Magnetism of dilute alloys

[Bin Shao]

Thank you for the reply. I'll try it.

And if the difference comes from the precision of Wien2K, e.g. the rkmax
should be set larger, now rkmax = 7.

On Fri, May 14, 2010 at 1:20 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
> Probably the magnetism got lost during your vasp calculation. Is it
> possible to do fixed-spin-moment calculations in vasp? If so, do the vasp
> calculation with a fixed moment of 2.5 mu_B, and use the result of the
> latter calculation as starting point of a regular vasp scf-cycle.
>
> Another way to convince you about the feasibility of the magnetic result in
> wien2k, is to make a nonmagnetic calculation for this system by wien2k. Is
> the energie larger or smaller than the energy of the magnetic result? (once
> you have the magnetic and nonmagnetic energies with both codes, you can even
> compare the energy difference for the two codes).
>
> Stefaan
>
>
>
> Bin Shao wrote:
>
>> 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 <mailto:binshao1118 at gmail.com>
>>
>>
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-- 
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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