[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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