[Wien] Calculation of properties by wien2k for other than zero K

[shamik chakrabarti]

Dear Peter Blaha Sir,

                              Thank you very much for your reply. Yes that
could be a possible solution. Sir I have another question. There is a option
in  min_lapw, we can create the case.inM file in such a way to get
temperature dependent molecular dynamics by using Nose thermostat. I do not
know much about that. But is that a way to create some temperature dependent
effect on the structure?....looking forward to your answer very eagerly.
Thanking you,

Yours faithfully,

Shamik Chakrabarti

On Sun, Mar 21, 2010 at 3:03 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> "nonmagnetic" is a sloppy term.  ferromagnetic, disordered, paramagnetic or
> diamagnetic
> is much more precise.
>
> A "ferromagnetic" material usually does NOT loose its LOCAL magnetic moment
> above
> Tc, but the moments are no longer long range ordered, but get disordered.
>
> Thus in most cases even above Tc a "ferromagnetic" calculation is a much
> better
> approximation than a "nonmagnetic" one !!
>
> The best you could do, is to create a large supercell, put some moments on
> each
> atom with "random" spin-up/dn orientation such that the total moment of the
> cell
> is zero. This corresponds to a "disordered local moment" model of a
> ferromagnetic
> solid above Tc.
>
> In addition you may select TEMPerature broadening with the appropriate
> temperature.
>
>                             I have a basic question regarding the
>> calculations performed by wien2k. We consider a system which is
>> ferromagnetic at its ground state but nonmagnetic at room temperature. We
>> now take an experimental structure (at any temperature) and then
>> geometrically optimize by constraining its magnetism (using
>> runsp_lapw_c.....). Now according to the theory this is a hypothetical
>> structure which represents the nonmagnetic system at 0K. Now is it feasible
>> to approximate the properties of the nonmagnetic system at room temperature
>> by this hypothetical structure?....any response will be greatly appreciated.
>> Thanks in advance.
>>
>> with regards,
>>
>> Shamik Chakrabarti
>>
>>
>>
>> ------------------------------------------------------------------------
>>
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>
> --
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -----------------------------------------
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