[Wien] Deviation of elastic constants from reference values

[Lyudmila Dobysheva]

On 12.01.2015 14:20, Muhammad Sajjad wrote:
> Please explain what do you mean by "And do
> pay attention that you are in the minimum of energy in all the three
> calculations."

When you calculate c11,c12,c44 you make three sets of changing the 
lattice parameters. In each set (in first, for example, you change 
volume, that is proportionally all three parameters), you can draw a 
curve E as a function of the changed parameters (E(V) in the first 
case). So look at these curves, zero deviation must be near the minimum. 
If you receive the curve far from minimum the result will be not good.

> Also do I need to select spin-polarization?
> >     As Prof Blaha wrote: spin-polarization for Fe.

Best wishes
   Lyudmila Dobysheva
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