[Wien] optimization

[Rocquefelte]

For sure, Stefaan is right. The best way to understand it is to do it.

Regards

Xavier


Stefaan Cottenier a écrit :
>>             I have a question about optimizing the lattice constant. If 
>> the system is magnetic is it necessary to use spin-polarized 
>> calculations for optimizing the lattice constat, or one can do this with 
>> a non-spin polarized calculations then use the optimum lattice constant 
>> to perform spin-polarized calculations?
>>     
>
> You have to use spin-polarized calculations throughout. (Verify this for 
> yourself with bcc Fe: the equilibrium lattice constant with or without 
> spin-polarization will not be the same.)
>
> Stefaan
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