[Wien] MINI :WARNING

[Jack London]

Dear Laurence

thanks for your mail and references

In my case, the :WARNING message only happened in the 
second step in the case.scf_mini (MINI only used three
 steps to minimize the structure), and the forces are 
convergenced to what I wanted, 2.0.  

:FOR002:   2.ATOM          0.926          0.000       
  0.000         -0.926
:FOR002:   2.ATOM          0.735          0.000       
  0.000         -0.735
:FOR002:   2.ATOM          1.140          0.000       
  0.000         -1.140

:FOR003:   3.ATOM          2.485          0.000       
  0.000         -2.485
:FOR003:   3.ATOM          2.700          0.000       
  0.000         -2.700
:FOR003:   3.ATOM          1.176          0.000       
  0.000          1.176

Do you think the final structure can be trusted???

Thank you very much

Zhang


	
		
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