[Wien] Hardness

delamora delamora at unam.mx
Wed Sep 25 22:57:00 CEST 2024


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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