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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