[Wien] seclr4.f

[Stefaan Cottenier]

> My :DIS is as follows:
> :DIS  :  CHARGE DISTANCE       0.1787150
> :DIS  :  CHARGE DISTANCE       0.1580084
> :DIS  :  CHARGE DISTANCE       0.1346429
> :DIS  :  CHARGE DISTANCE       1.1955860
> :DIS  :  CHARGE DISTANCE       0.5412492
> :DIS  :  CHARGE DISTANCE       1.2707034
> :DIS  :  CHARGE DISTANCE       1.3846031
> :DIS  :  CHARGE DISTANCE       1.2863854
> :DIS  :  CHARGE DISTANCE       0.6754428
> :DIS  :  CHARGE DISTANCE       2.0671331
> :DIS  :  CHARGE DISTANCE       2.3132493
>  

You see that already from the 4th iteration something goes wrong. This 
is a diverging calculation. Search for the reason of this divergence 
(k-mesh too coarse? Rkmax not sufficiently high? Perhaps GAUSS smearing 
needed instead of TETRA? How does :NTOxxx behave [should not oscillate 
too much]? etc.)

Stefaan

Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm