Yes, you can increase RKmax as far as you want.
The question is: why would one want to do that ?
On 03/06/2015 10:10 AM, hannan.sa...@uv.es wrote:
Hello
I'm using the last version of WIEN2k. And it is explained in the user
guide that the best value of RKmax can be obtained by starting from
To determine the suitable size of the basis set for the case that I'm
calculating.
Yes, you can increase RKmax as far as you want.
The question is: why would one want to do that ?
On 03/06/2015 10:10 AM, hannan.sa...@uv.es wrote:
Hello
I'm using the last version of WIEN2k. And it is
Hello
I'm using the last version of WIEN2k. And it is explained in the user
guide that the best value of RKmax can be obtained by starting from the
recommended minimal value and then increasing it in steps of eg. 0.5
until we get the point at which the energy start to increase again as a
function
A comment:
I'm not familiar with your increase RKmax until the energy start to
increase again.
From what I have seen or read, you want to increase RKmax until the
parameter you are interested in has converged. That parameter might
be total energy, EEL spectrum intensity, or another
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