[Wien] Force calculations: problem solved

[mazin]

keywords: Force calculations, R0, Forces and total energy

Thank you Peter,

This solved the problem.

This is one parameter I never ever have paid any attention to, and, 
sorry to say, the Users Guide all but ignores it as well.

The w2web by itself does not reset this parameter either, it copies it 
from the existing struct file (may I suggest that in the future releases 
this be corrected?). So I had to delete the old struct file and start 
from scratch. At this point, w2web reduced R0 for Bi greatly (from 
0.0001 to 0.000005), and for Cu twice (0.00005), while regenerating the 
same values for the rest.

To be honest, I do not fully understand why heavy elements should 
require such drastically finer radial mesh (what recipe is actually used 
in w2web?), nor why the forces are so sensitive to it. But in any event 
this appears to be a fact and I suspect a fact that is not well known. 
Would it be difficult to issue a warning in lstart if the radial mesh 
looks insufficient for the element in question?


Thanks again, I owe you, as usually,

Igor