[Wien] file case.inst

Leonardo Pisani pisani at itp.uni-frankfurt.de
Mon Dec 13 15:27:24 CET 2004


Dera Wien Users,

i am trying to give as a input atomic density an anionic oxygen O2- and a 
cationic iron Fe2+, therefore I am changing the input file case.inst in the 
configuration of the atoms adding and removing two electrons, respectively.
While for iron the  atomic configuration has converged, for oxygen at the 
third iteration I obtain the following in the output of lstart:


           3          350
 nstop,iter,tets,test          362            3   9.9999999747524271E-007
   9.9999999392252903E-009
  NSTOP= 362  FOR THE ORBITAL  2P*

Can anybody tell me how i should interpret this output message?
The input lstart file has been modified for Oxygen by adding 2 electrons
in the last line as follows

O
He 3 5
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,2.0  N
2,-2,2.0  N



Thank you very much.
Best Regards, 
Leonardo Pisani.




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