[Wien] Optimize and Geometry minimization
yxl at email.jlu.edu.cn
yxl at email.jlu.edu.cn
Mon Jan 2 09:38:46 CET 2006
Dear Peter ,
Thank you very much for your reply,But I don't fully understand your meaning,Do you mean: After I've finished min -j "runsp_lapw -cc 0.001 -fc 1 "--result1
When -orb -so ,There is no need mini again. using the mini result1 is ok?
And in the mailing-list i find the following:
"Set FOR yourself for the entire cycle. This will make the
calculation take longer in the lapw2 step, but you can just use
-ec." But you tell me
"You must use "force"-convergence,otherwise your forces are not correct."
How to understand that?
yours sincerely,hongxia
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