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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