[Wien] optimization/minimization

yxl at email.jlu.edu.cn yxl at email.jlu.edu.cn
Mon Jan 2 09:48:42 CET 2006


Dear Jeff ,
  Would you be kind enough to explain for me what you've said"
If you set your own job with 'min_lapw -j "runsp_lapw ..."', it is
important during a minimization that the full forces be calculated.
This requires FOR to be set at the beginning of case.in2[c] for at
least the last iteration.  "
I want to know why? Thank you very much ! 
                                       yours sincerely
                                         hong xia


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