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grep :for02 case.scf_mini
    :FOR02: 2.ATOM 31.846 0.000 0.000  31.846
    :FOR02: 2.ATOM 29.846 0.000 0.000 -29.846 
DELTA was too large (force changed sign !!!,), it
could even diverge.

But in my case, the sign is changed in the 4th or 5th 
step, and the absolute value of force is not so large
like in the sample. I don't know if I should also 
change DELTA to a smaller one. Can the force sign 
changes during minimization?

the file of case.inM: 

PORT 5.0           #(PORT, NEWT, 
0.3 0.3 0.3 0.5    # Atom1 
0.3 0.3 0.3 0.5    # Atom2 
0.3 0.3 0.3 0.5    # Atom3 
0.3 0.3 0.3 0.5    # Atom4  
0.0 0.0 0.0 0.0    # Atom5

Thanks

Zhang



		
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