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Thank you.</div>
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Please note: B is the bulk modulus, not the "hardness".<br>
<br>
For very soft materials it is essential to use "better parameters (at<br>
least -prec 2) and for the scf cycle -ec 0.000001 -cc 0.0001<br>
<br>
I'd also use at least 9 values and a larger range.<br>
Note, for the heavier alkali the minimum might be rather far from<br>
experiment.<br>
<br>
Am 25.09.2024 um 22:57 schrieb delamora:<br>
> Dear WIEN2k community<br>
> I was doing a volume optimization for Li, Na, K, Rb<br>
> with a volume change of -4, -2, 0, 2, 4 % in the BCC structure<br>
> to observe the change of hardness "B", but I got a wrong result for K<br>
> and Rb;<br>
> B(GPa)<br>
> Li 18.0<br>
> Na 13.7<br>
> K 2<br>
> Rb 0<br>
> for k, Rb I get a straight line and a small B value<br>
><br>
> Pablo<br>
><br>
><br>
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--<br>
-----------------------------------------------------------------------<br>
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