[Wien] Hardness

[Peter Blaha]

Please note:   B is the bulk modulus, not the "hardness".

For very soft materials it is essential to use "better parameters (at 
least -prec 2) and for the scf cycle -ec 0.000001 -cc 0.0001

I'd also use at least 9 values and a larger range.
Note, for the heavier alkali the minimum might be rather far from 
experiment.

Am 25.09.2024 um 22:57 schrieb delamora:
> Dear WIEN2k community
> I was doing a volume optimization for Li, Na, K, Rb
> with a volume change of -4, -2, 0, 2, 4 % in the BCC structure
> to observe the change of hardness "B", but I got a wrong result for K 
> and Rb;
>         B(GPa)
> Li    18.0
> Na  13.7
> K      2
> Rb   0
> for k, Rb I get a straight line and a small B value
> 
> Pablo
> 
> 
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
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